=== 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: 8ce3b69bbf0a9b31bf3df725b357dfb78f348a44 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/01 job id: 48362366 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/02 job id: 48362367 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/03 job id: 48362368 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/04 job id: 48362369 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/05 job id: 48362370 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/06 job id: 48362371 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/07 job id: 48362372 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/08 job id: 48362374 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/09 job id: 48362375 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/10 job id: 48362377 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/11 job id: 48362380 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/12 job id: 48362381 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/13 job id: 48362382 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/14 job id: 48362383 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/15 job id: 48362384 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/16 job id: 48362386 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/17 job id: 48362387 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/18 job id: 48362388 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/19 job id: 48362389 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/20 job id: 48362390 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/21 job id: 48362391 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/22 job id: 48362392 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/23 job id: 48362395 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/24 job id: 48362396 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/25 job id: 48362397 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/26 job id: 48362398 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/27 job id: 48362399 --- 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 0.022 0.034 134.450 134.450 farming_run 1 2.0 133.987 133.989 134.422 134.424 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.497919E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 115.473 115.473 qs_energies 1 2.0 0.000 0.000 115.273 115.276 mp2_main 1 3.0 0.000 0.000 113.155 113.159 mp2_gpw_main 1 4.0 0.043 0.066 112.165 112.168 mp2_ri_gpw_compute_in 1 5.0 0.180 0.202 93.242 93.583 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.884 55.245 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.163 41.281 46.362 get_2c_integrals 1 6.0 0.008 0.009 37.379 38.167 integrate_v_rspace 273 8.0 0.439 0.453 24.707 29.680 pw_transfer 6555 10.6 0.374 0.402 27.425 28.076 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.011 26.598 grid_integrate_task_list 273 9.0 20.529 25.979 20.529 25.979 fft_wrap_pw1pw2_100 2178 12.4 1.226 1.389 23.542 24.106 compute_2c_integrals 1 7.0 0.002 0.003 19.656 19.680 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.993 19.363 mp2_eri_2c_integrate_gpw 1 9.0 2.346 2.419 18.990 19.361 rpa_ri_compute_en 1 5.0 0.027 0.033 18.791 18.999 cp_fm_cholesky_decompose 12 8.2 17.740 18.544 17.740 18.544 cholesky_decomp 1 7.0 0.000 0.000 16.562 17.374 fft3d_s 5443 13.4 16.156 16.567 16.178 16.587 ao_to_mo_and_store_B_mult_1 272 7.0 10.765 15.318 10.765 15.318 calculate_wavefunction 272 8.0 5.395 5.551 12.485 13.123 rpa_num_int 1 6.0 0.000 0.002 10.739 10.740 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.708 10.738 calc_mat_Q 8 8.0 0.000 0.000 9.485 9.582 contract_S_to_Q 8 9.0 0.000 0.000 8.905 9.004 calc_potential_gpw 544 9.5 0.005 0.006 8.278 8.642 parallel_gemm_fm 14 9.1 0.000 0.000 8.500 8.600 parallel_gemm_fm_cosma 14 10.1 8.500 8.600 8.500 8.600 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.280 8.529 potential_pw2rs 545 10.0 0.107 0.110 7.728 8.432 collocate_single_gaussian 272 10.0 0.039 0.041 7.543 7.740 create_integ_mat 1 6.0 0.021 0.028 7.588 7.588 array2fm 1 7.0 0.000 0.000 6.576 7.023 pw_scatter_s 2720 13.7 4.374 4.547 4.374 4.547 pw_gather_s 2722 13.2 3.853 4.115 3.853 4.115 array2fm_buffer_send 1 8.0 2.902 3.155 2.902 3.155 pw_poisson_solve 545 10.5 1.099 1.145 2.223 2.372 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.166127, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2800.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 0.031 0.040 422.754 422.756 farming_run 1 2.0 421.934 421.941 422.706 422.709 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.228063E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.033 218.113 218.114 qs_energies 1 2.0 0.002 0.015 217.830 217.843 scf_env_do_scf 1 3.0 0.000 0.000 115.194 115.195 qs_ks_update_qs_env 5 5.0 0.000 0.000 114.248 114.254 rebuild_ks_matrix 4 6.0 0.000 0.000 114.247 114.253 qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.060 114.247 114.253 hfx_ks_matrix 4 8.0 0.001 0.001 113.854 113.858 integrate_four_center 4 9.0 0.153 0.474 113.853 113.857 integrate_four_center_main 4 10.0 0.106 0.557 101.871 105.710 integrate_four_center_bin 264 11.0 101.765 105.451 101.765 105.451 mp2_main 1 3.0 0.003 0.032 102.320 102.329 mp2_gpw_main 1 4.0 0.055 0.109 101.425 101.440 init_scf_loop 1 4.0 0.000 0.000 97.385 97.385 mp2_ri_gpw_compute_in 1 5.0 0.070 0.109 74.351 75.425 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.018 55.086 mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.158 41.741 46.739 integrate_v_rspace 95 8.0 0.397 0.570 28.134 32.961 pw_transfer 2240 10.6 0.144 0.175 29.960 30.349 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.975 29.423 mp2_ri_gpw_compute_en 1 5.0 0.059 0.071 26.869 28.881 grid_integrate_task_list 95 9.0 23.422 28.449 23.422 28.449 fft_wrap_pw1pw2_100 730 12.4 1.268 1.441 26.689 27.239 ao_to_mo_and_store_B_mult_1 91 7.0 10.589 27.020 10.589 27.020 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.901 25.096 25.106 get_2c_integrals 1 6.0 0.000 0.000 20.241 20.269 compute_2c_integrals 1 7.0 0.003 0.009 19.217 19.226 compute_2c_integrals_loop_lm 1 8.0 0.003 0.018 18.866 19.081 mp2_eri_2c_integrate_gpw 1 9.0 1.737 1.873 18.863 19.081 fft3d_s 1823 13.4 18.450 18.961 18.464 18.974 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.808 17.808 calculate_wavefunction 91 8.0 2.002 2.033 9.730 9.975 mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.594 8.782 9.320 potential_pw2rs 186 10.0 0.033 0.034 8.635 9.127 local_gemm 172 8.0 8.224 8.760 8.224 8.760 mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.522 8.080 8.567 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.236 8.513 calc_potential_gpw 182 9.5 0.002 0.002 7.914 8.164 collocate_single_gaussian 91 10.0 0.017 0.029 7.896 8.082 mp_sync 37 10.5 3.920 7.912 3.920 7.912 integrate_four_center_load 4 10.0 0.000 0.000 6.783 6.787 hfx_load_balance 1 11.0 0.000 0.000 6.783 6.787 mp_sendrecv_dm3 2068 8.0 6.118 6.626 6.118 6.626 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.420 6.347 6.420 pw_gather_s 912 13.2 4.926 5.301 4.926 5.301 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.418486, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1485.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 452.202496E+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 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 0.012 0.031 56.149 56.151 qs_mol_dyn_low 1 2.0 0.003 0.003 55.920 55.930 qs_forces 11 3.9 0.002 0.003 55.842 55.843 qs_energies 11 4.9 0.001 0.001 54.196 54.206 scf_env_do_scf 11 5.9 0.001 0.002 47.780 47.780 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 45.052 45.053 qs_scf_new_mos 108 7.5 0.000 0.001 32.861 33.145 qs_scf_loop_do_ot 108 8.5 0.000 0.001 32.861 33.144 dbcsr_multiply_generic 2286 12.5 0.094 0.098 32.664 33.126 ot_scf_mini 108 9.5 0.002 0.002 31.244 31.434 velocity_verlet 10 3.0 0.006 0.011 27.964 27.965 multiply_cannon 2286 13.5 0.181 0.191 25.581 26.997 multiply_cannon_loop 2286 14.5 1.829 1.950 24.512 25.932 ot_mini 108 10.5 0.001 0.001 18.615 18.879 qs_ot_get_derivative 108 11.5 0.001 0.001 15.685 15.872 mp_waitall_1 245248 16.5 7.957 13.746 7.957 13.746 multiply_cannon_metrocomm3 54864 15.5 0.073 0.081 5.183 11.748 multiply_cannon_multrec 54864 15.5 3.728 5.871 7.756 11.118 rebuild_ks_matrix 119 8.3 0.000 0.000 9.126 9.292 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 9.126 9.292 qs_ot_get_p 119 10.4 0.001 0.001 8.096 8.372 qs_ks_update_qs_env 119 7.6 0.001 0.001 8.040 8.197 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.491 5.949 multiply_cannon_sync_h2d 54864 15.5 5.193 5.783 5.193 5.783 mp_sum_l 7287 12.8 3.988 5.742 3.988 5.742 dbcsr_mm_accdrv_process 76910 16.1 1.815 2.912 3.943 5.669 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.489 5.579 calculate_rho_elec 119 8.7 0.012 0.017 5.489 5.579 sum_up_and_integrate 119 10.3 0.012 0.014 5.519 5.525 integrate_v_rspace 119 11.3 0.002 0.003 5.507 5.515 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.190 5.213 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.931 5.026 init_scf_run 11 5.9 0.000 0.001 5.009 5.009 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.009 5.009 cp_dbcsr_syevd 50 12.0 0.002 0.003 4.465 4.466 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.127 4.128 cp_fm_redistribute_end 50 14.0 2.112 4.097 2.118 4.100 cp_fm_diag_elpa_base 50 14.0 1.973 3.971 1.978 3.980 rs_pw_transfer 974 11.9 0.011 0.013 3.843 3.978 density_rs2pw 119 9.7 0.004 0.004 3.317 3.416 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.986 3.183 apply_single 119 13.6 0.000 0.000 2.986 3.182 calculate_dm_sparse 119 9.5 0.000 0.001 2.926 3.066 make_m2s 4572 13.5 0.053 0.056 2.776 2.898 pw_transfer 1439 11.6 0.052 0.057 2.772 2.890 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.696 2.817 make_images 4572 14.5 0.134 0.139 2.694 2.814 potential_pw2rs 119 12.3 0.004 0.004 2.731 2.787 acc_transpose_blocks 54864 15.5 0.228 0.257 2.227 2.784 ot_diis_step 108 11.5 0.006 0.006 2.699 2.700 init_scf_loop 11 6.9 0.000 0.000 2.695 2.695 jit_kernel_multiply 13 15.8 2.063 2.676 2.063 2.676 calculate_first_density_matrix 1 7.0 0.000 0.001 2.509 2.515 fft3d_ps 1201 14.6 0.378 0.489 2.345 2.454 wfi_extrapolate 11 7.9 0.001 0.001 2.406 2.406 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.363 2.365 multiply_cannon_metrocomm1 54864 15.5 0.058 0.065 1.373 2.281 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.213 2.256 fft_wrap_pw1pw2_140 487 13.2 0.179 0.198 2.054 2.178 grid_integrate_task_list 119 12.3 2.009 2.119 2.009 2.119 mp_alltoall_d11v 2130 13.8 1.862 2.045 1.862 2.045 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.971 2.016 mp_sum_d 4135 12.0 1.185 1.818 1.185 1.818 make_images_sizes 4572 15.5 0.004 0.004 1.257 1.576 mp_alltoall_i44 4572 16.5 1.253 1.572 1.253 1.572 mp_waitany 12084 13.8 1.419 1.540 1.419 1.540 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.503 1.524 mp_alltoall_z22v 1201 16.6 1.400 1.496 1.400 1.496 prepare_preconditioner 11 7.9 0.000 0.000 1.430 1.462 make_preconditioner 11 8.9 0.000 0.000 1.430 1.462 acc_transpose_blocks_sync 164592 16.5 1.194 1.454 1.194 1.454 grid_collocate_task_list 119 9.7 1.356 1.424 1.356 1.424 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.355 1.392 make_images_data 4572 15.5 0.040 0.045 0.802 1.198 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.136 1.158 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.151000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 487.489536E+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 583589. 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 0.014 0.028 40.284 40.285 qs_mol_dyn_low 1 2.0 0.003 0.003 40.086 40.096 qs_forces 11 3.9 0.002 0.003 40.020 40.021 qs_energies 11 4.9 0.001 0.007 38.283 38.287 scf_env_do_scf 11 5.9 0.000 0.001 32.962 32.963 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.355 30.355 dbcsr_multiply_generic 2286 12.5 0.102 0.106 22.441 22.840 qs_scf_new_mos 108 7.5 0.001 0.001 20.999 21.219 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.998 21.218 ot_scf_mini 108 9.5 0.002 0.003 20.068 20.223 velocity_verlet 10 3.0 0.001 0.002 19.096 19.097 multiply_cannon 2286 13.5 0.208 0.217 17.218 18.734 multiply_cannon_loop 2286 14.5 1.194 1.252 16.025 17.597 ot_mini 108 10.5 0.001 0.001 12.382 12.608 mp_waitall_1 200699 16.5 5.812 10.996 5.812 10.996 qs_ot_get_derivative 108 11.5 0.001 0.001 10.004 10.164 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.189 9.649 multiply_cannon_multrec 27432 15.5 1.814 4.224 6.256 9.171 rebuild_ks_matrix 119 8.3 0.000 0.000 7.375 7.528 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.375 7.527 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.495 6.634 dbcsr_mm_accdrv_process 47894 16.0 3.607 6.291 4.364 6.495 qs_ot_get_p 119 10.4 0.001 0.001 4.735 4.957 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.843 4.692 sum_up_and_integrate 119 10.3 0.025 0.028 4.266 4.272 integrate_v_rspace 119 11.3 0.002 0.003 4.241 4.248 mp_sum_l 7287 12.8 2.096 4.156 2.096 4.156 init_scf_run 11 5.9 0.000 0.001 4.120 4.121 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.120 4.121 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.010 4.088 apply_single 119 13.6 0.000 0.000 3.010 4.087 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.884 3.921 calculate_rho_elec 119 8.7 0.021 0.024 3.883 3.921 qs_ot_p2m_diag 50 11.0 0.008 0.012 3.047 3.069 rs_pw_transfer 974 11.9 0.010 0.011 2.652 3.047 make_m2s 4572 13.5 0.052 0.053 2.676 3.011 make_images 4572 14.5 0.205 0.245 2.589 2.927 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.643 2.644 init_scf_loop 11 6.9 0.000 0.002 2.588 2.588 calculate_first_density_matrix 1 7.0 0.003 0.021 2.554 2.557 density_rs2pw 119 9.7 0.004 0.004 2.141 2.555 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.372 2.456 ot_diis_step 108 11.5 0.011 0.011 2.327 2.328 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.311 2.312 cp_fm_redistribute_end 50 14.0 1.172 2.285 1.175 2.287 jit_kernel_multiply 11 16.2 0.697 2.278 0.697 2.278 calculate_dm_sparse 119 9.5 0.000 0.001 2.175 2.255 cp_fm_diag_elpa_base 50 14.0 1.079 2.192 1.108 2.229 multiply_cannon_sync_h2d 27432 15.5 1.676 2.199 1.676 2.199 pw_transfer 1439 11.6 0.066 0.070 1.963 2.005 acc_transpose_blocks 27432 15.5 0.114 0.120 1.660 2.005 potential_pw2rs 119 12.3 0.006 0.006 1.974 1.983 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.968 1.970 grid_integrate_task_list 119 12.3 1.840 1.937 1.840 1.937 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.871 1.914 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.752 1.797 prepare_preconditioner 11 7.9 0.000 0.000 1.647 1.674 make_preconditioner 11 8.9 0.000 0.000 1.647 1.674 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.548 1.606 make_images_data 4572 15.5 0.047 0.053 1.261 1.599 fft_wrap_pw1pw2_140 487 13.2 0.203 0.213 1.474 1.517 wfi_extrapolate 11 7.9 0.001 0.001 1.506 1.506 hybrid_alltoall_any 4725 16.4 0.053 0.116 1.124 1.492 fft3d_ps 1201 14.6 0.520 0.576 1.421 1.454 grid_collocate_task_list 119 9.7 1.282 1.422 1.282 1.422 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.355 1.365 mp_alltoall_d11v 2130 13.8 1.227 1.356 1.227 1.356 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.230 1.274 mp_sum_d 4135 12.0 0.566 1.040 0.566 1.040 mp_allgather_i34 2286 14.5 0.617 1.026 0.617 1.026 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.937 0.951 acc_transpose_blocks_sync 82296 16.5 0.818 0.938 0.818 0.938 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.150 0.536 0.934 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.930 0.931 mp_waitany 5720 13.7 0.509 0.924 0.509 0.924 acc_transpose_blocks_kernels 27432 16.5 0.190 0.282 0.702 0.921 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.285000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.454545, yerr=1.233151 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 518.266880E+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 1607820. 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 0.018 0.042 34.076 34.077 qs_mol_dyn_low 1 2.0 0.003 0.003 33.804 33.814 qs_forces 11 3.9 0.003 0.007 33.736 33.737 qs_energies 11 4.9 0.001 0.005 32.100 32.103 scf_env_do_scf 11 5.9 0.001 0.001 27.340 27.340 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 24.726 24.727 dbcsr_multiply_generic 2286 12.5 0.097 0.100 17.375 17.498 velocity_verlet 10 3.0 0.001 0.002 16.234 16.236 qs_scf_new_mos 108 7.5 0.001 0.001 16.154 16.174 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.153 16.173 ot_scf_mini 108 9.5 0.002 0.003 15.363 15.380 multiply_cannon 2286 13.5 0.193 0.199 13.775 14.550 multiply_cannon_loop 2286 14.5 0.867 0.919 12.952 13.870 ot_mini 108 10.5 0.001 0.001 9.390 9.414 qs_ot_get_derivative 108 11.5 0.001 0.001 7.870 7.887 multiply_cannon_multrec 18288 15.5 1.865 2.851 6.932 7.224 rebuild_ks_matrix 119 8.3 0.000 0.000 6.624 6.656 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.624 6.656 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.828 5.858 dbcsr_mm_accdrv_process 38222 16.0 4.917 5.730 4.976 5.798 mp_waitall_1 158411 16.6 2.926 4.298 2.926 4.298 sum_up_and_integrate 119 10.3 0.030 0.031 4.161 4.168 integrate_v_rspace 119 11.3 0.003 0.003 4.131 4.141 qs_ot_get_p 119 10.4 0.001 0.001 3.661 3.690 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.682 3.690 calculate_rho_elec 119 8.7 0.031 0.032 3.682 3.689 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.956 3.568 init_scf_run 11 5.9 0.000 0.001 3.549 3.549 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.548 3.549 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.537 2.796 rs_pw_transfer 974 11.9 0.009 0.010 2.527 2.781 init_scf_loop 11 6.9 0.000 0.002 2.596 2.599 qs_ot_p2m_diag 50 11.0 0.012 0.018 2.419 2.428 density_rs2pw 119 9.7 0.004 0.004 2.161 2.426 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.029 2.375 apply_single 119 13.6 0.000 0.000 2.029 2.375 calculate_first_density_matrix 1 7.0 0.000 0.002 2.252 2.254 make_m2s 4572 13.5 0.044 0.045 1.966 2.133 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.114 2.116 pw_transfer 1439 11.6 0.065 0.069 2.043 2.062 make_images 4572 14.5 0.193 0.205 1.881 2.048 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.950 1.970 potential_pw2rs 119 12.3 0.007 0.008 1.907 1.918 calculate_dm_sparse 119 9.5 0.000 0.001 1.878 1.890 grid_integrate_task_list 119 12.3 1.799 1.882 1.799 1.882 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.825 1.833 cp_fm_diag_elpa_base 50 14.0 1.801 1.811 1.823 1.832 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.818 1.828 acc_transpose_blocks 18288 15.5 0.079 0.080 1.644 1.767 prepare_preconditioner 11 7.9 0.000 0.000 1.755 1.758 make_preconditioner 11 8.9 0.000 0.003 1.755 1.758 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.700 1.702 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.619 1.698 mp_sum_l 7287 12.8 1.246 1.632 1.246 1.632 fft_wrap_pw1pw2_140 487 13.2 0.255 0.260 1.526 1.543 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.529 1.539 ot_diis_step 108 11.5 0.011 0.011 1.494 1.495 fft3d_ps 1201 14.6 0.532 0.548 1.436 1.457 grid_collocate_task_list 119 9.7 1.242 1.401 1.242 1.401 wfi_extrapolate 11 7.9 0.001 0.001 1.242 1.242 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.185 1.190 multiply_cannon_sync_h2d 18288 15.5 0.990 1.152 0.990 1.152 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.021 1.036 make_images_data 4572 15.5 0.047 0.050 0.852 1.023 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.975 0.976 hybrid_alltoall_any 4725 16.4 0.058 0.115 0.733 0.922 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.868 0.871 mp_alltoall_d11v 2130 13.8 0.715 0.869 0.715 0.869 acc_transpose_blocks_sync 54864 16.5 0.756 0.869 0.756 0.869 mp_waitany 9880 13.7 0.557 0.836 0.557 0.836 mp_alltoall_z22v 1201 16.6 0.743 0.816 0.743 0.816 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.536 0.800 acc_transpose_blocks_kernels 18288 16.5 0.221 0.227 0.790 0.798 cp_fm_cholesky_invert 11 10.9 0.744 0.748 0.744 0.748 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.681 0.734 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.077000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.181818, yerr=1.336085 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 555.470848E+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 0.020 0.033 38.790 38.791 qs_mol_dyn_low 1 2.0 0.003 0.004 38.568 38.578 qs_forces 11 3.9 0.003 0.006 38.488 38.490 qs_energies 11 4.9 0.002 0.006 36.708 36.712 scf_env_do_scf 11 5.9 0.001 0.001 31.505 31.506 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.780 27.781 dbcsr_multiply_generic 2286 12.5 0.100 0.104 20.327 20.453 velocity_verlet 10 3.0 0.001 0.002 19.743 19.746 qs_scf_new_mos 108 7.5 0.001 0.001 18.700 18.751 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.700 18.750 ot_scf_mini 108 9.5 0.002 0.003 17.643 17.695 multiply_cannon 2286 13.5 0.217 0.227 16.216 16.600 multiply_cannon_loop 2286 14.5 1.557 1.632 15.202 15.515 ot_mini 108 10.5 0.001 0.001 10.647 10.708 multiply_cannon_multrec 27432 15.5 2.453 3.132 9.035 9.310 qs_ot_get_derivative 108 11.5 0.001 0.001 8.760 8.813 dbcsr_mm_accdrv_process 47916 15.9 6.155 7.774 6.482 7.837 rebuild_ks_matrix 119 8.3 0.000 0.000 7.036 7.081 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.036 7.081 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.250 6.291 qs_ot_get_p 119 10.4 0.001 0.001 4.105 4.178 sum_up_and_integrate 119 10.3 0.035 0.037 4.143 4.154 integrate_v_rspace 119 11.3 0.003 0.003 4.108 4.119 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.818 3.859 calculate_rho_elec 119 8.7 0.040 0.046 3.817 3.858 init_scf_run 11 5.9 0.000 0.001 3.785 3.786 scf_env_initial_rho_setup 11 6.9 0.001 0.004 3.785 3.786 init_scf_loop 11 6.9 0.001 0.003 3.703 3.706 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.187 3.645 prepare_preconditioner 11 7.9 0.000 0.000 2.775 2.784 make_preconditioner 11 8.9 0.000 0.001 2.775 2.783 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.366 2.700 make_m2s 4572 13.5 0.054 0.056 2.559 2.672 rs_pw_transfer 974 11.9 0.008 0.009 2.431 2.633 mp_waitall_1 137007 16.6 2.095 2.622 2.095 2.622 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.179 2.613 apply_single 119 13.6 0.000 0.000 2.179 2.612 make_images 4572 14.5 0.272 0.331 2.451 2.562 qs_ot_p2m_diag 50 11.0 0.015 0.022 2.512 2.523 acc_transpose_blocks 27432 15.5 0.119 0.122 2.435 2.510 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.471 2.496 density_rs2pw 119 9.7 0.004 0.004 2.167 2.363 calculate_first_density_matrix 1 7.0 0.000 0.002 2.270 2.274 calculate_dm_sparse 119 9.5 0.000 0.000 2.177 2.236 pw_transfer 1439 11.6 0.066 0.069 2.152 2.192 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.059 2.102 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.097 2.098 grid_integrate_task_list 119 12.3 1.829 1.925 1.829 1.925 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.877 1.879 potential_pw2rs 119 12.3 0.008 0.009 1.865 1.877 ot_diis_step 108 11.5 0.012 0.012 1.842 1.843 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.769 1.780 cp_fm_diag_elpa_base 50 14.0 1.731 1.752 1.767 1.778 fft_wrap_pw1pw2_140 487 13.2 0.290 0.302 1.652 1.698 mp_sum_l 7287 12.8 1.125 1.688 1.125 1.688 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.667 1.680 acc_transpose_blocks_sync 82296 16.5 1.462 1.533 1.462 1.533 fft3d_ps 1201 14.6 0.556 0.611 1.494 1.524 wfi_extrapolate 11 7.9 0.001 0.001 1.454 1.454 grid_collocate_task_list 119 9.7 1.249 1.371 1.249 1.371 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.325 1.345 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.255 1.267 jit_kernel_multiply 7 16.0 0.260 1.241 0.260 1.241 cp_fm_upper_to_full 72 14.2 0.843 1.199 0.843 1.199 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.685 1.187 make_images_data 4572 15.5 0.047 0.051 0.994 1.137 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.129 1.132 dbcsr_complete_redistribute 329 12.2 0.127 0.159 0.853 1.128 hybrid_alltoall_any 4725 16.4 0.065 0.153 0.891 1.074 mp_alltoall_d11v 2130 13.8 0.872 0.997 0.872 0.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.878 0.882 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.801 0.879 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.610 0.879 mp_alltoall_z22v 1201 16.6 0.821 0.850 0.821 0.850 acc_transpose_blocks_kernels 27432 16.5 0.275 0.282 0.825 0.840 cp_fm_cholesky_invert 11 10.9 0.812 0.817 0.812 0.817 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.791000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.272727, yerr=3.413633 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 616.525824E+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 0.016 0.035 30.272 30.275 qs_mol_dyn_low 1 2.0 0.003 0.003 30.088 30.096 qs_forces 11 3.9 0.002 0.002 30.027 30.028 qs_energies 11 4.9 0.001 0.001 28.278 28.280 scf_env_do_scf 11 5.9 0.000 0.001 23.501 23.501 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 20.837 20.837 velocity_verlet 10 3.0 0.002 0.002 15.780 15.782 dbcsr_multiply_generic 2286 12.5 0.093 0.097 13.419 13.500 qs_scf_new_mos 108 7.5 0.001 0.001 12.422 12.453 qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.421 12.452 ot_scf_mini 108 9.5 0.002 0.002 11.684 11.711 multiply_cannon 2286 13.5 0.224 0.230 10.521 11.060 multiply_cannon_loop 2286 14.5 0.650 0.669 9.542 9.718 ot_mini 108 10.5 0.001 0.001 6.596 6.625 rebuild_ks_matrix 119 8.3 0.000 0.000 6.201 6.220 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.201 6.220 multiply_cannon_multrec 9144 15.5 1.657 1.856 5.919 6.177 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.531 5.548 qs_ot_get_derivative 108 11.5 0.001 0.001 5.261 5.287 dbcsr_mm_accdrv_process 12550 15.8 3.425 4.195 4.155 4.238 sum_up_and_integrate 119 10.3 0.037 0.041 3.815 3.822 integrate_v_rspace 119 11.3 0.003 0.003 3.777 3.784 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.758 3.764 calculate_rho_elec 119 8.7 0.060 0.061 3.758 3.764 init_scf_run 11 5.9 0.000 0.001 3.314 3.314 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.314 3.314 qs_ot_get_p 119 10.4 0.001 0.001 3.119 3.159 init_scf_loop 11 6.9 0.000 0.000 2.641 2.642 pw_transfer 1439 11.6 0.066 0.069 2.169 2.181 density_rs2pw 119 9.7 0.004 0.004 2.025 2.178 mp_waitall_1 115863 16.7 1.661 2.172 1.661 2.172 make_m2s 4572 13.5 0.034 0.035 2.029 2.163 calculate_first_density_matrix 1 7.0 0.000 0.000 2.096 2.097 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.075 2.089 make_images 4572 14.5 0.269 0.299 1.940 2.072 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.038 2.040 rs_pw_transfer 974 11.9 0.008 0.008 1.868 2.009 grid_integrate_task_list 119 12.3 1.878 1.931 1.878 1.931 prepare_preconditioner 11 7.9 0.000 0.000 1.889 1.892 make_preconditioner 11 8.9 0.000 0.000 1.889 1.892 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.856 1.882 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.777 1.802 calculate_dm_sparse 119 9.5 0.000 0.000 1.770 1.788 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.781 1.782 fft_wrap_pw1pw2_140 487 13.2 0.367 0.377 1.671 1.686 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.559 1.560 potential_pw2rs 119 12.3 0.010 0.011 1.504 1.508 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.448 1.460 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.446 1.454 cp_fm_diag_elpa_base 50 14.0 1.418 1.437 1.444 1.452 acc_transpose_blocks 9144 15.5 0.042 0.043 1.426 1.451 grid_collocate_task_list 119 9.7 1.303 1.426 1.303 1.426 fft3d_ps 1201 14.6 0.563 0.578 1.405 1.419 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.375 1.382 ot_diis_step 108 11.5 0.013 0.013 1.320 1.320 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.257 1.286 apply_single 119 13.6 0.000 0.000 1.256 1.286 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.233 1.234 wfi_extrapolate 11 7.9 0.001 0.001 1.160 1.160 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.131 1.137 hybrid_alltoall_any 4725 16.4 0.065 0.176 0.910 1.127 make_images_data 4572 15.5 0.042 0.045 0.918 1.091 jit_kernel_multiply 6 15.9 0.691 1.025 0.691 1.025 mp_alltoall_d11v 2130 13.8 0.885 0.980 0.885 0.980 cp_fm_cholesky_invert 11 10.9 0.959 0.961 0.959 0.961 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.928 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.863 0.868 mp_allgather_i34 2286 14.5 0.293 0.798 0.293 0.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.793 0.796 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.343 0.756 acc_transpose_blocks_sync 27432 16.5 0.726 0.753 0.726 0.753 mp_alltoall_z22v 1201 16.6 0.716 0.745 0.716 0.745 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.679 0.726 acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 0.642 0.649 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.275000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=580.818182, yerr=7.055857 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 786.735104E+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 0.016 0.035 43.226 43.227 qs_mol_dyn_low 1 2.0 0.003 0.003 43.023 43.032 qs_forces 11 3.9 0.002 0.002 42.953 42.954 qs_energies 11 4.9 0.001 0.001 40.935 40.939 scf_env_do_scf 11 5.9 0.001 0.001 35.143 35.143 scf_env_do_scf_inner_loop 108 6.5 0.004 0.007 27.256 27.257 velocity_verlet 10 3.0 0.002 0.002 24.460 24.466 dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.050 19.221 qs_scf_new_mos 108 7.5 0.001 0.001 17.325 17.418 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.324 17.417 ot_scf_mini 108 9.5 0.002 0.002 16.166 16.265 multiply_cannon 2286 13.5 0.298 0.304 15.076 15.989 multiply_cannon_loop 2286 14.5 0.869 0.900 13.790 14.729 ot_mini 108 10.5 0.001 0.001 9.821 9.940 multiply_cannon_multrec 9144 15.5 3.416 4.875 8.768 8.849 init_scf_loop 11 6.9 0.000 0.000 7.860 7.861 qs_ot_get_derivative 108 11.5 0.001 0.001 7.732 7.832 rebuild_ks_matrix 119 8.3 0.000 0.000 7.438 7.584 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.438 7.583 prepare_preconditioner 11 7.9 0.000 0.000 6.865 6.880 make_preconditioner 11 8.9 0.000 0.000 6.865 6.880 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.695 6.827 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.416 6.757 dbcsr_mm_accdrv_process 12550 15.8 4.599 6.482 5.219 6.537 cp_fm_upper_to_full 72 14.2 3.161 4.552 3.161 4.552 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.392 4.453 calculate_rho_elec 119 8.7 0.118 0.121 4.392 4.453 sum_up_and_integrate 119 10.3 0.065 0.066 4.098 4.104 integrate_v_rspace 119 11.3 0.004 0.004 4.032 4.038 init_scf_run 11 5.9 0.000 0.001 3.727 3.727 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.727 3.727 qs_ot_get_p 119 10.4 0.001 0.001 3.391 3.529 mp_waitall_1 94719 16.7 2.386 3.391 2.386 3.391 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.818 3.236 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.011 2.831 pw_transfer 1439 11.6 0.069 0.069 2.706 2.710 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.607 2.612 make_m2s 4572 13.5 0.037 0.037 2.393 2.568 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.260 2.549 apply_single 119 13.6 0.000 0.000 2.260 2.549 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.683 2.502 make_images 4572 14.5 0.353 0.386 2.274 2.449 calculate_dm_sparse 119 9.5 0.000 0.000 2.292 2.341 mp_alltoall_i22 627 13.8 1.427 2.282 1.427 2.282 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.366 2.280 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.444 2.256 density_rs2pw 119 9.7 0.004 0.004 2.208 2.251 calculate_first_density_matrix 1 7.0 0.000 0.000 2.154 2.212 fft_wrap_pw1pw2_140 487 13.2 0.620 0.623 2.199 2.204 grid_integrate_task_list 119 12.3 2.095 2.132 2.095 2.132 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.068 2.120 ot_diis_step 108 11.5 0.014 0.014 2.062 2.063 qs_ot_p2m_diag 50 11.0 0.042 0.043 2.004 2.007 acc_transpose_blocks 9144 15.5 0.044 0.045 1.814 1.864 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.818 1.819 mp_sum_l 7287 12.8 1.034 1.792 1.034 1.792 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.775 1.776 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.648 1.649 fft3d_ps 1201 14.6 0.595 0.605 1.619 1.626 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.554 1.592 grid_collocate_task_list 119 9.7 1.534 1.565 1.534 1.565 rs_pw_transfer 974 11.9 0.009 0.009 1.512 1.554 cp_fm_cholesky_invert 11 10.9 1.463 1.466 1.463 1.466 wfi_extrapolate 11 7.9 0.001 0.001 1.448 1.449 potential_pw2rs 119 12.3 0.014 0.014 1.420 1.423 hybrid_alltoall_any 4725 16.4 0.090 0.149 1.101 1.375 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.302 1.355 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.354 1.354 cp_fm_diag_elpa_base 50 14.0 1.208 1.262 1.352 1.352 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.312 1.331 mp_alltoall_d11v 2130 13.8 1.197 1.285 1.197 1.285 make_images_data 4572 15.5 0.045 0.048 1.043 1.267 acc_transpose_blocks_sync 27432 16.5 1.101 1.147 1.101 1.147 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.106 1.126 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.992 1.027 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.953 0.967 qs_create_task_list 11 7.9 0.000 0.000 0.931 0.944 generate_qs_task_list 11 8.9 0.367 0.387 0.931 0.944 mp_alltoall_z22v 1201 16.6 0.888 0.904 0.888 0.904 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.227000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=744.545455, yerr=14.278806 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 499.875840E+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 979029. 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 0.046 0.118 82.708 82.708 qs_mol_dyn_low 1 2.0 0.006 0.007 82.341 82.352 qs_forces 11 3.9 0.003 0.004 82.236 82.236 qs_energies 11 4.9 0.001 0.001 79.312 79.330 scf_env_do_scf 11 5.9 0.001 0.001 70.385 70.387 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 64.849 64.849 dbcsr_multiply_generic 2055 12.4 0.108 0.111 51.121 51.453 qs_scf_new_mos 99 7.5 0.000 0.001 47.388 47.506 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.387 47.505 ot_scf_mini 99 9.5 0.002 0.002 44.994 45.110 velocity_verlet 10 3.0 0.001 0.002 43.640 43.640 multiply_cannon 2055 13.4 0.178 0.182 42.623 43.434 multiply_cannon_loop 2055 14.4 1.811 1.858 41.649 42.325 ot_mini 99 10.5 0.001 0.001 26.676 26.771 qs_ot_get_derivative 99 11.5 0.001 0.001 19.856 19.935 multiply_cannon_multrec 49320 15.4 11.358 12.013 17.343 18.070 rebuild_ks_matrix 110 8.3 0.000 0.000 14.649 14.746 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.648 14.746 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.807 12.896 mp_waitall_1 220248 16.4 10.883 11.984 10.883 11.984 multiply_cannon_sync_h2d 49320 15.4 9.530 10.061 9.530 10.061 qs_ot_get_p 110 10.4 0.001 0.001 9.789 9.934 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.617 8.173 multiply_cannon_metrocomm3 49320 15.4 0.085 0.089 6.597 7.799 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.229 7.703 apply_single 110 13.6 0.000 0.000 7.229 7.703 sum_up_and_integrate 110 10.3 0.036 0.042 7.134 7.147 integrate_v_rspace 110 11.3 0.003 0.004 7.098 7.119 init_scf_run 11 5.9 0.000 0.001 6.804 6.805 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.804 6.805 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.692 6.803 calculate_rho_elec 110 8.6 0.021 0.026 6.691 6.803 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.557 6.599 ot_diis_step 99 11.5 0.005 0.006 6.585 6.585 dbcsr_mm_accdrv_process 87628 16.1 3.038 3.148 5.855 6.111 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.686 5.687 init_scf_loop 11 6.9 0.000 0.000 5.509 5.510 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.338 5.388 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.113 5.139 cp_fm_diag_elpa_base 48 14.0 5.100 5.126 5.111 5.138 mp_sum_l 6594 12.7 4.098 4.788 4.098 4.788 rs_pw_transfer 902 11.9 0.012 0.014 3.696 4.306 wfi_extrapolate 11 7.9 0.001 0.001 4.077 4.077 density_rs2pw 110 9.6 0.004 0.005 3.408 4.056 make_m2s 4110 13.4 0.060 0.065 3.933 4.043 make_images 4110 14.4 0.177 0.190 3.837 3.951 calculate_dm_sparse 110 9.5 0.001 0.001 3.770 3.875 multiply_cannon_metrocomm1 49320 15.4 0.067 0.070 2.447 3.689 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.532 3.536 grid_integrate_task_list 110 12.3 3.255 3.408 3.255 3.408 prepare_preconditioner 11 7.9 0.000 0.000 3.348 3.374 make_preconditioner 11 8.9 0.000 0.000 3.348 3.374 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.229 3.298 pw_transfer 1331 11.6 0.055 0.070 3.195 3.275 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.195 3.250 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.150 3.193 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.106 3.188 fft_wrap_pw1pw2_140 451 13.1 0.452 0.497 2.650 2.741 potential_pw2rs 110 12.3 0.006 0.007 2.639 2.660 acc_transpose_blocks 49320 15.4 0.212 0.220 2.582 2.649 calculate_first_density_matrix 1 7.0 0.000 0.001 2.622 2.628 mp_alltoall_d11v 2046 13.8 2.071 2.567 2.071 2.567 mp_waitany 14300 13.8 1.831 2.562 1.831 2.562 jit_kernel_multiply 13 15.9 2.538 2.550 2.538 2.550 grid_collocate_task_list 110 9.6 2.155 2.392 2.155 2.392 fft3d_ps 1111 14.6 0.792 0.877 2.301 2.363 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.971 1.981 make_images_data 4110 15.4 0.044 0.048 1.778 1.925 cp_fm_cholesky_invert 11 10.9 1.878 1.881 1.878 1.881 mp_sum_d 3889 11.9 1.359 1.868 1.359 1.868 hybrid_alltoall_any 4261 16.3 0.083 0.483 1.536 1.817 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.663 1.704 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.708000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.636364, yerr=1.822722 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 591.544320E+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 2714709. 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 0.045 0.093 71.367 71.380 qs_mol_dyn_low 1 2.0 0.004 0.007 70.639 70.651 qs_forces 11 3.9 0.004 0.011 70.561 70.563 qs_energies 11 4.9 0.016 0.056 67.144 67.148 scf_env_do_scf 11 5.9 0.001 0.001 58.267 58.270 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 50.358 50.360 dbcsr_multiply_generic 2055 12.4 0.118 0.123 38.322 38.535 velocity_verlet 10 3.0 0.001 0.002 37.072 37.074 qs_scf_new_mos 99 7.5 0.001 0.001 33.763 33.901 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.763 33.900 multiply_cannon 2055 13.4 0.223 0.244 31.496 32.520 ot_scf_mini 99 9.5 0.003 0.004 32.077 32.212 multiply_cannon_loop 2055 14.4 1.165 1.191 30.178 30.921 ot_mini 99 10.5 0.001 0.001 18.696 18.822 multiply_cannon_multrec 24660 15.4 6.974 8.356 14.036 15.298 rebuild_ks_matrix 110 8.3 0.000 0.000 13.977 14.055 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.976 14.055 qs_ot_get_derivative 99 11.5 0.001 0.002 12.850 12.979 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.271 12.342 mp_waitall_1 176588 16.5 7.792 10.145 7.792 10.145 init_scf_loop 11 6.9 0.001 0.004 7.873 7.877 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.260 7.555 multiply_cannon_sync_h2d 24660 15.4 6.366 7.527 6.366 7.527 dbcsr_mm_accdrv_process 52282 16.1 5.515 6.299 6.894 7.234 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.534 7.199 apply_single 110 13.6 0.000 0.001 6.533 7.199 qs_ot_get_p 110 10.4 0.001 0.001 6.663 6.824 sum_up_and_integrate 110 10.3 0.053 0.059 6.759 6.773 integrate_v_rspace 110 11.3 0.003 0.003 6.706 6.721 init_scf_run 11 5.9 0.000 0.001 6.404 6.405 scf_env_initial_rho_setup 11 6.9 0.000 0.002 6.404 6.405 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.338 6.356 calculate_rho_elec 110 8.6 0.040 0.048 6.337 6.355 prepare_preconditioner 11 7.9 0.000 0.000 5.802 5.822 make_preconditioner 11 8.9 0.000 0.001 5.802 5.822 ot_diis_step 99 11.5 0.010 0.012 5.792 5.792 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.388 5.540 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.799 5.521 make_m2s 4110 13.4 0.056 0.059 4.344 4.807 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.741 4.763 make_images 4110 14.4 0.407 0.466 4.236 4.695 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.261 4.261 density_rs2pw 110 9.6 0.004 0.005 3.389 3.872 pw_transfer 1331 11.6 0.067 0.077 3.725 3.864 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.618 3.760 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.680 3.694 cp_fm_diag_elpa_base 48 14.0 3.631 3.650 3.678 3.691 rs_pw_transfer 902 11.9 0.012 0.014 3.098 3.589 wfi_extrapolate 11 7.9 0.001 0.001 3.563 3.563 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.391 3.473 grid_integrate_task_list 110 12.3 3.158 3.331 3.158 3.331 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.262 3.264 fft_wrap_pw1pw2_140 451 13.1 0.523 0.544 3.070 3.212 calculate_dm_sparse 110 9.5 0.001 0.001 2.996 3.027 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.923 2.956 hybrid_alltoall_any 4261 16.3 0.105 0.451 2.095 2.884 make_images_data 4110 15.4 0.049 0.053 2.387 2.868 fft3d_ps 1111 14.6 1.109 1.335 2.587 2.742 calculate_first_density_matrix 1 7.0 0.001 0.004 2.739 2.741 cp_fm_cholesky_invert 11 10.9 2.715 2.722 2.715 2.722 mp_sum_l 6594 12.7 1.992 2.654 1.992 2.654 potential_pw2rs 110 12.3 0.008 0.009 2.517 2.537 grid_collocate_task_list 110 9.6 2.101 2.535 2.101 2.535 mp_alltoall_d11v 2046 13.8 1.821 2.059 1.821 2.059 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.023 2.036 acc_transpose_blocks 24660 15.4 0.116 0.120 1.978 2.007 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.906 1.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.864 1.873 multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.774 1.825 jit_kernel_multiply 9 16.4 1.015 1.795 1.015 1.795 mp_waitany 10164 13.8 1.275 1.775 1.275 1.775 mp_allgather_i34 2055 14.4 0.629 1.690 0.629 1.690 mp_irecv_dv 57340 16.2 0.645 1.600 0.645 1.600 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.546 1.557 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.392 1.495 rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.216 0.993 1.482 dbcsr_complete_redistribute 325 12.2 0.248 0.316 1.177 1.450 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.380000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.727273, yerr=6.810298 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 665.108480E+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 0.017 0.040 63.193 63.194 qs_mol_dyn_low 1 2.0 0.003 0.004 62.840 62.852 qs_forces 11 3.9 0.004 0.014 62.765 62.767 qs_energies 11 4.9 0.002 0.007 59.441 59.448 scf_env_do_scf 11 5.9 0.001 0.001 51.213 51.213 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 42.315 42.316 velocity_verlet 10 3.0 0.002 0.003 34.287 34.289 dbcsr_multiply_generic 2055 12.4 0.109 0.116 29.745 30.118 qs_scf_new_mos 99 7.5 0.001 0.001 26.671 26.784 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.671 26.783 ot_scf_mini 99 9.5 0.002 0.003 25.385 25.512 multiply_cannon 2055 13.4 0.213 0.221 22.877 24.203 multiply_cannon_loop 2055 14.4 0.819 0.872 21.618 23.055 ot_mini 99 10.5 0.001 0.001 14.379 14.516 rebuild_ks_matrix 110 8.3 0.000 0.000 12.806 12.982 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.806 12.981 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.233 11.391 mp_waitall_1 139946 16.5 7.696 10.780 7.696 10.780 multiply_cannon_multrec 16440 15.4 3.452 4.275 9.631 10.355 qs_ot_get_derivative 99 11.5 0.001 0.001 9.770 9.900 init_scf_loop 11 6.9 0.001 0.003 8.860 8.863 multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.845 7.876 prepare_preconditioner 11 7.9 0.000 0.000 7.023 7.050 make_preconditioner 11 8.9 0.000 0.001 7.023 7.050 sum_up_and_integrate 110 10.3 0.061 0.062 6.812 6.827 integrate_v_rspace 110 11.3 0.003 0.003 6.751 6.766 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.349 6.697 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.296 6.314 calculate_rho_elec 110 8.6 0.059 0.060 6.296 6.314 dbcsr_mm_accdrv_process 34862 16.1 5.330 5.761 6.028 6.173 qs_ot_get_p 110 10.4 0.001 0.002 5.988 6.152 init_scf_run 11 5.9 0.000 0.001 5.712 5.713 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.712 5.712 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.077 5.582 apply_single 110 13.6 0.000 0.000 5.077 5.582 make_m2s 4110 13.4 0.051 0.061 4.493 4.864 make_images 4110 14.4 0.404 0.523 4.377 4.750 density_rs2pw 110 9.6 0.004 0.005 3.299 4.567 ot_diis_step 99 11.5 0.010 0.011 4.560 4.560 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.178 4.187 rs_pw_transfer 902 11.9 0.010 0.011 2.914 4.186 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.325 3.969 pw_transfer 1331 11.6 0.066 0.074 3.861 3.872 multiply_cannon_sync_h2d 16440 15.4 3.182 3.847 3.182 3.847 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.785 3.786 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.754 3.767 grid_integrate_task_list 110 12.3 3.181 3.391 3.181 3.391 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.206 3.216 cp_fm_diag_elpa_base 48 14.0 3.140 3.172 3.204 3.214 fft_wrap_pw1pw2_140 451 13.1 0.642 0.649 3.199 3.213 wfi_extrapolate 11 7.9 0.001 0.001 3.114 3.114 make_images_data 4110 15.4 0.045 0.050 2.538 3.003 hybrid_alltoall_any 4261 16.3 0.109 0.386 2.235 2.954 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.912 2.913 cp_fm_cholesky_invert 11 10.9 2.892 2.899 2.892 2.899 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.606 2.672 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.537 2.596 calculate_dm_sparse 110 9.5 0.001 0.001 2.563 2.591 mp_waitany 17072 13.8 1.263 2.584 1.263 2.584 fft3d_ps 1111 14.6 1.091 1.099 2.569 2.582 multiply_cannon_metrocomm4 14385 15.4 0.047 0.052 0.935 2.572 mp_sum_l 6594 12.7 1.751 2.517 1.751 2.517 potential_pw2rs 110 12.3 0.011 0.011 2.479 2.496 calculate_first_density_matrix 1 7.0 0.000 0.002 2.494 2.496 grid_collocate_task_list 110 9.6 2.124 2.485 2.124 2.485 mp_irecv_dv 48980 15.7 0.861 2.437 0.861 2.437 mp_alltoall_d11v 2046 13.8 1.968 2.287 1.968 2.287 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.180 0.934 2.194 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.048 2.051 dbcsr_complete_redistribute 325 12.2 0.326 0.360 1.522 1.966 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.769 1.788 mp_allgather_i34 2055 14.4 0.575 1.732 0.575 1.732 cp_fm_upper_to_full 70 14.2 1.368 1.721 1.368 1.721 acc_transpose_blocks 16440 15.4 0.079 0.083 1.584 1.694 cp_fm_cholesky_decompose 22 10.9 1.643 1.664 1.643 1.664 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.467 1.476 copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.033 1.475 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.373 1.468 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.366 1.371 rs_gather_matrices 110 12.3 0.232 0.259 1.007 1.305 mp_alltoall_z22v 1111 16.6 1.269 1.291 1.269 1.291 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.194000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.000000, yerr=9.095453 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 739.979264E+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 0.025 0.047 67.383 67.384 qs_mol_dyn_low 1 2.0 0.003 0.003 67.048 67.062 qs_forces 11 3.9 0.003 0.004 66.974 66.974 qs_energies 11 4.9 0.002 0.008 63.496 63.501 scf_env_do_scf 11 5.9 0.001 0.001 55.045 55.048 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.184 43.185 velocity_verlet 10 3.0 0.001 0.002 38.187 38.190 dbcsr_multiply_generic 2055 12.4 0.115 0.121 30.820 31.011 qs_scf_new_mos 99 7.5 0.001 0.001 27.804 27.911 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.804 27.910 ot_scf_mini 99 9.5 0.003 0.003 26.117 26.217 multiply_cannon 2055 13.4 0.240 0.262 23.670 24.833 multiply_cannon_loop 2055 14.4 1.420 1.480 22.097 22.701 ot_mini 99 10.5 0.001 0.001 14.924 15.053 multiply_cannon_multrec 24660 15.4 4.073 6.739 12.989 14.131 rebuild_ks_matrix 110 8.3 0.000 0.000 12.396 12.491 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.396 12.491 init_scf_loop 11 6.9 0.002 0.010 11.820 11.821 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.924 11.008 qs_ot_get_derivative 99 11.5 0.001 0.001 10.758 10.863 prepare_preconditioner 11 7.9 0.000 0.000 10.008 10.023 make_preconditioner 11 8.9 0.000 0.001 10.008 10.023 dbcsr_mm_accdrv_process 52304 16.0 7.614 9.014 8.760 9.698 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.212 9.681 sum_up_and_integrate 110 10.3 0.067 0.071 6.611 6.623 integrate_v_rspace 110 11.3 0.003 0.003 6.543 6.557 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.350 6.358 calculate_rho_elec 110 8.6 0.078 0.082 6.350 6.358 mp_waitall_1 121746 16.5 4.195 6.237 4.195 6.237 qs_ot_get_p 110 10.4 0.001 0.001 6.050 6.202 make_m2s 4110 13.4 0.059 0.061 5.469 5.936 make_images 4110 14.4 0.577 0.701 5.328 5.790 init_scf_run 11 5.9 0.000 0.001 5.651 5.652 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.651 5.652 cp_fm_upper_to_full 70 14.2 3.340 4.851 3.340 4.851 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.110 4.125 ot_diis_step 99 11.5 0.011 0.011 4.121 4.121 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.046 4.117 apply_single 110 13.6 0.000 0.000 4.046 4.117 dbcsr_complete_redistribute 325 12.2 0.422 0.465 2.737 3.878 pw_transfer 1331 11.6 0.066 0.076 3.819 3.850 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.712 3.747 density_rs2pw 110 9.6 0.004 0.004 3.192 3.715 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.560 3.611 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.537 3.537 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.399 3.459 grid_integrate_task_list 110 12.3 3.279 3.444 3.279 3.444 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.156 3.282 fft_wrap_pw1pw2_140 451 13.1 0.672 0.691 3.161 3.197 hybrid_alltoall_any 4261 16.3 0.123 0.460 2.325 3.192 make_images_data 4110 15.4 0.048 0.051 2.685 3.163 wfi_extrapolate 11 7.9 0.001 0.001 3.096 3.096 rs_pw_transfer 902 11.9 0.010 0.011 2.562 3.087 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.315 3.024 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.014 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.983 2.993 cp_fm_diag_elpa_base 48 14.0 2.828 2.886 2.981 2.990 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.787 2.902 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.849 2.851 mp_alltoall_i22 605 13.7 1.661 2.824 1.661 2.824 cp_fm_cholesky_invert 11 10.9 2.728 2.738 2.728 2.738 multiply_cannon_sync_h2d 24660 15.4 2.380 2.560 2.380 2.560 acc_transpose_blocks 24660 15.4 0.110 0.113 2.426 2.544 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.479 2.517 fft3d_ps 1111 14.6 1.081 1.109 2.469 2.486 calculate_first_density_matrix 1 7.0 0.001 0.006 2.455 2.458 grid_collocate_task_list 110 9.6 2.222 2.433 2.222 2.433 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 2.292 2.292 potential_pw2rs 110 12.3 0.012 0.013 2.231 2.242 mp_alltoall_d11v 2046 13.8 1.853 2.156 1.853 2.156 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.810 1.842 cp_fm_cholesky_decompose 22 10.9 1.679 1.723 1.679 1.723 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.713 1.723 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.617 1.717 mp_allgather_i34 2055 14.4 0.659 1.630 0.659 1.630 mp_sum_l 6594 12.7 1.005 1.624 1.005 1.624 mp_waitany 13376 13.8 1.101 1.591 1.101 1.591 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.543 1.559 acc_transpose_blocks_sync 73980 16.4 1.414 1.518 1.414 1.518 multiply_cannon_metrocomm4 20550 15.4 0.061 0.064 0.850 1.489 jit_kernel_multiply 8 15.8 0.802 1.437 0.802 1.437 mp_irecv_dv 62702 16.1 0.746 1.408 0.746 1.408 rs_pw_transfer_RS2PW_140 121 11.5 0.168 0.177 0.859 1.396 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.384000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=698.909091, yerr=10.022289 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 860.901376E+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 0.016 0.031 57.890 57.892 qs_mol_dyn_low 1 2.0 0.003 0.003 57.634 57.645 qs_forces 11 3.9 0.003 0.003 57.560 57.561 qs_energies 11 4.9 0.001 0.001 53.776 53.781 scf_env_do_scf 11 5.9 0.000 0.001 45.350 45.350 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 37.107 37.109 velocity_verlet 10 3.0 0.004 0.004 32.986 32.989 dbcsr_multiply_generic 2055 12.4 0.105 0.109 23.702 23.852 qs_scf_new_mos 99 7.5 0.001 0.001 21.544 21.605 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.544 21.605 ot_scf_mini 99 9.5 0.002 0.002 20.266 20.294 multiply_cannon 2055 13.4 0.237 0.255 17.831 19.354 multiply_cannon_loop 2055 14.4 0.604 0.627 16.510 16.886 rebuild_ks_matrix 110 8.3 0.000 0.000 12.263 12.299 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.262 12.299 ot_mini 99 10.5 0.001 0.001 11.090 11.110 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.872 10.906 multiply_cannon_multrec 8220 15.4 3.198 4.303 7.592 8.482 init_scf_loop 11 6.9 0.000 0.000 8.192 8.193 mp_waitall_1 103326 16.6 6.186 7.855 6.186 7.855 qs_ot_get_derivative 99 11.5 0.001 0.001 7.352 7.380 sum_up_and_integrate 110 10.3 0.080 0.082 6.765 6.776 integrate_v_rspace 110 11.3 0.003 0.003 6.684 6.695 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.611 6.625 calculate_rho_elec 110 8.6 0.114 0.115 6.611 6.625 prepare_preconditioner 11 7.9 0.000 0.000 6.447 6.455 make_preconditioner 11 8.9 0.000 0.000 6.447 6.455 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.001 6.080 init_scf_run 11 5.9 0.000 0.001 5.223 5.225 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.223 5.225 dbcsr_mm_accdrv_process 17442 15.9 3.022 4.156 4.256 5.187 qs_ot_get_p 110 10.4 0.001 0.001 5.155 5.168 make_m2s 4110 13.4 0.038 0.039 4.412 4.706 make_images 4110 14.4 0.649 0.712 4.283 4.579 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.917 4.456 pw_transfer 1331 11.6 0.066 0.074 4.170 4.190 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.062 4.083 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.742 3.775 apply_single 110 13.6 0.000 0.000 3.742 3.775 ot_diis_step 99 11.5 0.012 0.012 3.712 3.713 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.703 3.706 density_rs2pw 110 9.6 0.004 0.005 3.247 3.617 grid_integrate_task_list 110 12.3 3.374 3.519 3.374 3.519 fft_wrap_pw1pw2_140 451 13.1 0.840 0.851 3.469 3.503 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.351 3.351 cp_fm_cholesky_invert 11 10.9 3.133 3.139 3.133 3.139 wfi_extrapolate 11 7.9 0.001 0.001 2.856 2.858 hybrid_alltoall_any 4261 16.3 0.200 0.846 2.378 2.847 rs_pw_transfer 902 11.9 0.010 0.010 2.417 2.810 make_images_data 4110 15.4 0.040 0.046 2.381 2.767 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.757 2.764 cp_fm_diag_elpa_base 48 14.0 2.699 2.725 2.755 2.763 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.716 2.717 fft3d_ps 1111 14.6 1.135 1.170 2.598 2.609 grid_collocate_task_list 110 9.6 2.314 2.570 2.314 2.570 calculate_dm_sparse 110 9.5 0.001 0.001 2.517 2.556 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.522 2.524 multiply_cannon_sync_h2d 8220 15.4 2.378 2.470 2.378 2.470 calculate_first_density_matrix 1 7.0 0.000 0.000 2.266 2.268 potential_pw2rs 110 12.3 0.015 0.015 2.260 2.265 mp_alltoall_d11v 2046 13.8 1.871 2.196 1.871 2.196 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.135 2.164 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.133 2.157 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.013 2.024 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.794 2.015 cp_fm_cholesky_decompose 22 10.9 1.824 1.834 1.824 1.834 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.724 1.727 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.535 1.661 mp_allgather_i34 2055 14.4 0.489 1.646 0.489 1.646 dbcsr_complete_redistribute 325 12.2 0.562 0.576 1.507 1.612 mp_waitany 9240 13.8 1.156 1.575 1.156 1.575 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.456 1.468 multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.982 1.398 acc_transpose_blocks 8220 15.4 0.039 0.040 1.351 1.389 jit_kernel_multiply 8 15.6 0.924 1.371 0.924 1.371 qs_create_task_list 11 7.9 0.001 0.003 1.233 1.342 generate_qs_task_list 11 8.9 0.375 0.445 1.233 1.342 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.252 1.269 mp_alltoall_z22v 1111 16.6 1.230 1.249 1.230 1.249 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.166 0.839 1.245 rs_gather_matrices 110 12.3 0.324 0.367 0.956 1.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.892000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=813.636364, yerr=12.249473 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 1.405329E+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 0.019 0.038 89.882 89.884 qs_mol_dyn_low 1 2.0 0.003 0.003 89.545 89.559 qs_forces 11 3.9 0.003 0.003 89.469 89.470 qs_energies 11 4.9 0.001 0.001 85.252 85.254 scf_env_do_scf 11 5.9 0.000 0.001 75.094 75.094 velocity_verlet 10 3.0 0.002 0.002 57.212 57.219 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 46.503 46.505 dbcsr_multiply_generic 2055 12.4 0.119 0.125 30.120 30.200 init_scf_loop 11 6.9 0.000 0.000 28.516 28.518 qs_scf_new_mos 99 7.5 0.001 0.001 27.844 27.878 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.844 27.878 prepare_preconditioner 11 7.9 0.000 0.000 26.406 26.413 make_preconditioner 11 8.9 0.000 0.000 26.406 26.413 ot_scf_mini 99 9.5 0.002 0.002 26.005 26.035 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.777 25.871 multiply_cannon 2055 13.4 0.330 0.357 22.615 23.333 multiply_cannon_loop 2055 14.4 0.829 0.840 20.786 21.152 cp_fm_upper_to_full 70 14.2 12.589 17.922 12.589 17.922 ot_mini 99 10.5 0.001 0.001 14.529 14.555 rebuild_ks_matrix 110 8.3 0.000 0.001 14.488 14.539 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.488 14.539 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.096 13.143 dbcsr_complete_redistribute 325 12.2 1.024 1.070 7.246 10.392 multiply_cannon_multrec 8220 15.4 4.068 4.221 9.755 9.898 qs_ot_get_derivative 99 11.5 0.001 0.001 9.814 9.843 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.192 9.328 mp_waitall_1 84994 16.7 8.065 8.906 8.065 8.906 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.613 8.714 mp_alltoall_i22 605 13.7 5.227 8.376 5.227 8.376 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.893 7.928 calculate_rho_elec 110 8.6 0.225 0.225 7.892 7.928 sum_up_and_integrate 110 10.3 0.151 0.151 7.527 7.548 integrate_v_rspace 110 11.3 0.004 0.004 7.376 7.397 make_m2s 4110 13.4 0.043 0.044 5.702 6.223 qs_ot_get_p 110 10.4 0.001 0.001 6.066 6.094 make_images 4110 14.4 0.882 0.924 5.514 6.034 init_scf_run 11 5.9 0.000 0.001 5.857 5.857 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.856 5.856 dbcsr_mm_accdrv_process 11614 15.7 3.837 4.133 5.539 5.741 cp_fm_cholesky_invert 11 10.9 5.558 5.562 5.558 5.562 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.990 5.372 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.863 5.297 apply_single 110 13.6 0.000 0.000 4.863 5.296 pw_transfer 1331 11.6 0.076 0.076 5.187 5.195 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.069 5.077 ot_diis_step 99 11.5 0.015 0.015 4.691 4.691 fft_wrap_pw1pw2_140 451 13.1 1.341 1.347 4.400 4.412 qs_ot_p2m_diag 48 11.0 0.150 0.155 4.372 4.379 density_rs2pw 110 9.6 0.004 0.005 3.856 3.897 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.849 3.849 hybrid_alltoall_any 4261 16.3 0.263 0.566 3.071 3.844 make_images_data 4110 15.4 0.044 0.048 3.105 3.779 grid_integrate_task_list 110 12.3 3.697 3.761 3.697 3.761 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.677 3.678 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.121 3.578 wfi_extrapolate 11 7.9 0.001 0.001 3.458 3.459 calculate_dm_sparse 110 9.5 0.001 0.001 3.216 3.240 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.227 3.227 cp_fm_diag_elpa_base 48 14.0 2.688 2.883 3.225 3.225 multiply_cannon_sync_h2d 8220 15.4 3.122 3.145 3.122 3.145 fft3d_ps 1111 14.6 1.301 1.306 2.994 3.005 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.922 2.925 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.740 2.757 grid_collocate_task_list 110 9.6 2.684 2.701 2.684 2.701 potential_pw2rs 110 12.3 0.021 0.021 2.567 2.579 rs_pw_transfer 902 11.9 0.010 0.010 2.445 2.466 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.410 2.426 calculate_first_density_matrix 1 7.0 0.000 0.000 2.273 2.274 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.180 2.248 mp_alltoall_d11v 2046 13.8 2.065 2.165 2.065 2.165 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.085 2.160 cp_fm_cholesky_decompose 22 10.9 2.107 2.125 2.107 2.125 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.992 1.997 qs_create_task_list 11 7.9 0.000 0.001 1.887 1.936 generate_qs_task_list 11 8.9 0.730 0.785 1.887 1.935 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.803 1.832 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=89.884000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1267.818182, yerr=59.618207 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.517760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 809702. 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 0.013 0.034 209.490 209.491 qs_mol_dyn_low 1 2.0 0.004 0.004 209.041 209.057 qs_forces 11 3.9 0.005 0.005 208.950 208.955 qs_energies 11 4.9 0.001 0.001 203.287 203.309 scf_env_do_scf 11 5.9 0.001 0.001 186.677 186.681 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 166.146 166.148 dbcsr_multiply_generic 2507 12.6 0.180 0.184 126.444 127.070 qs_scf_new_mos 117 7.6 0.001 0.001 125.618 125.850 qs_scf_loop_do_ot 117 8.6 0.001 0.001 125.617 125.850 velocity_verlet 10 3.0 0.001 0.002 125.353 125.355 ot_scf_mini 117 9.6 0.003 0.003 118.848 119.066 multiply_cannon 2507 13.6 0.239 0.250 101.983 103.872 multiply_cannon_loop 2507 14.6 2.443 2.494 99.756 101.655 ot_mini 117 10.6 0.001 0.001 66.777 67.002 multiply_cannon_multrec 60168 15.6 31.720 33.672 41.494 43.615 qs_ot_get_derivative 117 11.6 0.001 0.001 41.939 42.151 rebuild_ks_matrix 128 8.3 0.001 0.001 34.015 34.592 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 34.015 34.592 mp_waitall_1 267128 16.5 29.357 32.299 29.357 32.299 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.522 31.089 qs_ot_get_p 128 10.4 0.001 0.001 29.758 30.127 multiply_cannon_sync_h2d 60168 15.6 26.229 28.043 26.229 28.043 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.349 25.086 apply_single 128 13.6 0.001 0.001 24.348 25.086 ot_diis_step 117 11.6 0.008 0.008 24.592 24.593 qs_ot_p2m_diag 83 11.4 0.079 0.092 23.101 23.153 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.361 20.546 init_scf_loop 11 6.9 0.000 0.001 20.457 20.459 cp_dbcsr_syevd 83 12.4 0.005 0.005 20.302 20.303 multiply_cannon_metrocomm3 60168 15.6 0.121 0.125 16.213 18.413 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.327 17.357 cp_fm_diag_elpa_base 83 14.4 17.255 17.303 17.323 17.355 prepare_preconditioner 11 7.9 0.000 0.000 15.875 15.936 make_preconditioner 11 8.9 0.000 0.000 15.875 15.936 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.122 15.323 sum_up_and_integrate 128 10.3 0.089 0.107 14.361 14.375 make_m2s 5014 13.6 0.103 0.111 13.902 14.297 integrate_v_rspace 128 11.3 0.004 0.004 14.272 14.287 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.943 14.132 calculate_rho_elec 128 8.7 0.046 0.065 13.942 14.132 make_images 5014 14.6 0.398 0.417 13.721 14.120 init_scf_run 11 5.9 0.000 0.001 12.428 12.428 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.428 12.428 density_rs2pw 128 9.7 0.006 0.007 7.137 10.615 mp_sum_l 7950 12.9 9.293 10.518 9.293 10.518 dbcsr_mm_accdrv_process 124484 16.2 4.747 4.899 9.343 9.894 rs_pw_transfer 1046 11.9 0.016 0.018 5.837 9.310 cp_fm_cholesky_invert 11 10.9 9.122 9.131 9.122 9.131 wfi_extrapolate 11 7.9 0.001 0.001 9.104 9.104 calculate_dm_sparse 128 9.5 0.001 0.001 8.633 8.749 multiply_cannon_metrocomm1 60168 15.6 0.097 0.100 6.571 8.690 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.203 8.333 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.131 8.202 pw_transfer 1547 11.6 0.074 0.092 7.835 8.028 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.632 7.814 make_images_data 5014 15.6 0.068 0.075 6.837 7.702 grid_integrate_task_list 128 12.3 7.032 7.537 7.032 7.537 hybrid_alltoall_any 5200 16.5 0.295 2.272 5.962 7.284 fft_wrap_pw1pw2_140 523 13.2 1.274 1.313 6.659 6.825 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.643 6.655 mp_waitany 16020 13.9 2.730 6.298 2.730 6.298 grid_collocate_task_list 128 9.7 4.681 5.969 4.681 5.969 mp_alltoall_d11v 2415 14.1 4.391 5.941 4.391 5.941 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.766 5.897 fft3d_ps 1291 14.7 2.141 2.798 5.397 5.737 rs_pw_transfer_RS2PW_140 139 11.5 0.277 0.291 2.139 5.634 potential_pw2rs 128 12.3 0.009 0.010 4.681 4.705 cp_fm_cholesky_decompose 22 10.9 4.591 4.606 4.591 4.606 mp_sum_d 4470 12.1 3.403 4.239 3.403 4.239 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=209.491000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.402479 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+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 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 840.126464E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3994 58329. MP_Allreduce 11063 960. MP_Sync 87 MP_Alltoall 1969 5618844. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 193.084 193.085 qs_mol_dyn_low 1 2.0 0.003 0.004 192.725 192.739 qs_forces 11 3.9 0.004 0.005 191.824 191.825 qs_energies 11 4.9 0.001 0.001 184.931 184.942 scf_env_do_scf 11 5.9 0.001 0.001 168.480 168.490 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 134.963 134.966 velocity_verlet 10 3.0 0.001 0.002 122.030 122.048 dbcsr_multiply_generic 2507 12.6 0.190 0.196 97.690 98.938 qs_scf_new_mos 117 7.6 0.001 0.001 94.903 95.509 qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.902 95.508 ot_scf_mini 117 9.6 0.004 0.004 90.053 90.673 multiply_cannon 2507 13.6 0.504 0.559 77.351 81.786 multiply_cannon_loop 2507 14.6 1.571 1.640 73.955 76.795 ot_mini 117 10.6 0.001 0.001 50.594 51.180 mp_waitall_1 214728 16.6 24.606 39.614 24.606 39.614 multiply_cannon_multrec 30084 15.6 20.806 25.741 31.335 36.553 rebuild_ks_matrix 128 8.3 0.001 0.001 33.207 33.946 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.207 33.945 init_scf_loop 11 6.9 0.000 0.000 33.425 33.426 qs_ks_update_qs_env 128 7.6 0.001 0.001 29.818 30.489 multiply_cannon_metrocomm3 30084 15.6 0.098 0.104 16.111 29.421 prepare_preconditioner 11 7.9 0.000 0.000 28.980 29.062 make_preconditioner 11 8.9 0.000 0.000 28.980 29.062 qs_ot_get_derivative 117 11.6 0.001 0.002 28.329 28.940 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.659 28.200 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.359 23.496 apply_single 128 13.6 0.001 0.001 22.358 23.495 qs_ot_get_p 128 10.4 0.001 0.001 21.461 22.213 ot_diis_step 117 11.6 0.014 0.015 22.084 22.087 multiply_cannon_sync_h2d 30084 15.6 17.750 20.181 17.750 20.181 cp_fm_cholesky_invert 11 10.9 17.107 17.120 17.107 17.120 qs_ot_p2m_diag 83 11.4 0.188 0.216 16.537 16.573 make_m2s 5014 13.6 0.088 0.091 14.336 15.996 make_images 5014 14.6 1.170 1.380 14.130 15.790 cp_dbcsr_syevd 83 12.4 0.005 0.006 15.308 15.309 sum_up_and_integrate 128 10.3 0.116 0.134 14.830 14.875 integrate_v_rspace 128 11.3 0.004 0.004 14.713 14.762 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.290 14.323 calculate_rho_elec 128 8.7 0.088 0.104 14.290 14.322 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.108 12.145 cp_fm_diag_elpa_base 83 14.4 11.854 11.957 12.103 12.135 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.246 11.660 init_scf_run 11 5.9 0.000 0.001 11.595 11.596 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.594 11.596 multiply_cannon_metrocomm4 27577 15.6 0.107 0.123 3.952 11.135 mp_irecv_dv 69486 16.3 3.743 10.722 3.743 10.722 dbcsr_mm_accdrv_process 62242 16.2 5.491 6.291 9.988 10.535 make_images_data 5014 15.6 0.068 0.076 8.446 10.364 density_rs2pw 128 9.7 0.006 0.007 7.578 10.109 hybrid_alltoall_any 5200 16.5 0.351 1.528 7.265 9.621 pw_transfer 1547 11.6 0.086 0.098 8.913 8.977 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.688 8.752 wfi_extrapolate 11 7.9 0.001 0.001 8.414 8.414 rs_pw_transfer 1046 11.9 0.014 0.017 5.857 8.403 fft_wrap_pw1pw2_140 523 13.2 1.340 1.356 7.666 7.751 grid_integrate_task_list 128 12.3 7.185 7.539 7.185 7.539 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.286 7.074 cp_fm_cholesky_decompose 22 10.9 6.988 7.073 6.988 7.073 calculate_dm_sparse 128 9.5 0.001 0.001 6.511 6.639 mp_sum_l 7950 12.9 4.204 6.392 4.204 6.392 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.119 6.127 fft3d_ps 1291 14.7 2.814 2.988 5.986 6.045 grid_collocate_task_list 128 9.7 4.782 5.975 4.782 5.975 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.427 5.505 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.204 5.402 mp_allgather_i34 2507 14.6 1.927 5.146 1.927 5.146 mp_waitany 11748 13.9 2.526 5.126 2.526 5.126 potential_pw2rs 128 12.3 0.015 0.017 5.068 5.097 mp_alltoall_d11v 2415 14.1 4.143 4.757 4.143 4.757 rs_pw_transfer_RS2PW_140 139 11.5 0.351 0.373 2.099 4.629 mp_sum_d 4466 12.1 2.690 4.146 2.690 4.146 dbcsr_complete_redistribute 395 12.7 0.782 0.861 3.153 4.007 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.085000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.818182, yerr=2.166614 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 950.394880E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 177.379 177.380 qs_mol_dyn_low 1 2.0 0.003 0.004 176.947 176.963 qs_forces 11 3.9 0.004 0.005 176.844 176.846 qs_energies 11 4.9 0.001 0.001 170.140 170.150 scf_env_do_scf 11 5.9 0.001 0.001 154.528 154.529 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 119.212 119.212 velocity_verlet 10 3.0 0.002 0.002 113.958 113.961 dbcsr_multiply_generic 2507 12.6 0.185 0.200 82.067 83.143 qs_scf_new_mos 117 7.6 0.001 0.001 80.617 80.969 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.616 80.968 ot_scf_mini 117 9.6 0.003 0.004 76.400 76.780 multiply_cannon 2507 13.6 0.511 0.535 62.466 66.585 multiply_cannon_loop 2507 14.6 1.130 1.197 59.292 61.963 ot_mini 117 10.6 0.001 0.001 42.737 43.133 init_scf_loop 11 6.9 0.000 0.000 35.212 35.213 mp_waitall_1 170520 16.6 24.788 34.304 24.788 34.304 rebuild_ks_matrix 128 8.3 0.001 0.001 30.987 31.466 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.986 31.466 prepare_preconditioner 11 7.9 0.000 0.000 31.138 31.199 make_preconditioner 11 8.9 0.000 0.000 31.138 31.199 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.750 30.169 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.864 28.302 multiply_cannon_multrec 20056 15.6 12.985 15.748 22.257 25.051 multiply_cannon_metrocomm3 20056 15.6 0.063 0.067 15.629 24.903 qs_ot_get_derivative 117 11.6 0.001 0.002 22.884 23.265 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.995 21.109 apply_single 128 13.6 0.001 0.001 19.994 21.108 ot_diis_step 117 11.6 0.018 0.018 19.745 19.745 qs_ot_get_p 128 10.4 0.001 0.001 19.013 19.520 make_m2s 5014 13.6 0.079 0.084 14.551 15.901 make_images 5014 14.6 1.145 1.242 14.320 15.670 multiply_cannon_sync_h2d 20056 15.6 13.523 15.170 13.523 15.170 qs_ot_p2m_diag 83 11.4 0.265 0.272 14.794 14.806 sum_up_and_integrate 128 10.3 0.132 0.144 14.738 14.763 integrate_v_rspace 128 11.3 0.004 0.005 14.606 14.637 cp_fm_cholesky_invert 11 10.9 14.621 14.631 14.621 14.631 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.581 14.613 calculate_rho_elec 128 8.7 0.130 0.145 14.581 14.613 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.694 13.703 init_scf_run 11 5.9 0.000 0.001 10.599 10.600 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.599 10.599 cp_fm_diag_elpa 83 13.4 0.000 0.001 10.479 10.502 cp_fm_diag_elpa_base 83 14.4 10.069 10.236 10.476 10.499 make_images_data 5014 15.6 0.063 0.071 8.623 10.418 hybrid_alltoall_any 5200 16.5 0.450 2.050 7.490 9.771 multiply_cannon_metrocomm4 17549 15.6 0.065 0.076 3.552 9.566 density_rs2pw 128 9.7 0.006 0.006 7.231 9.372 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.051 9.339 mp_irecv_dv 50230 16.2 3.424 9.303 3.424 9.303 pw_transfer 1547 11.6 0.086 0.104 8.930 9.034 dbcsr_mm_accdrv_process 41502 16.2 5.608 5.932 8.735 8.888 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.706 8.815 fft_wrap_pw1pw2_140 523 13.2 1.420 1.443 7.707 7.831 grid_integrate_task_list 128 12.3 7.279 7.724 7.279 7.724 wfi_extrapolate 11 7.9 0.001 0.001 7.495 7.495 cp_fm_cholesky_decompose 22 10.9 7.437 7.466 7.437 7.466 rs_pw_transfer 1046 11.9 0.013 0.015 5.239 7.381 cp_fm_upper_to_full 105 14.8 5.627 7.181 5.627 7.181 dbcsr_complete_redistribute 395 12.7 1.172 1.208 4.645 6.362 calculate_dm_sparse 128 9.5 0.001 0.001 5.827 5.926 grid_collocate_task_list 128 9.7 4.985 5.909 4.985 5.909 fft3d_ps 1291 14.7 2.742 2.969 5.817 5.898 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.506 5.513 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.545 5.267 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.456 5.173 mp_alltoall_d11v 2415 14.1 4.484 5.046 4.484 5.046 potential_pw2rs 128 12.3 0.020 0.022 4.802 4.821 mp_allgather_i34 2507 14.6 1.679 4.770 1.679 4.770 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.623 4.756 mp_sum_l 7950 12.9 3.208 4.643 3.208 4.643 mp_waitany 11748 13.9 2.373 4.546 2.373 4.546 transfer_fm_to_dbcsr 11 9.9 0.017 0.020 2.369 4.074 rs_pw_transfer_RS2PW_140 139 11.5 0.329 0.352 1.921 4.071 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.952 3.983 mp_alltoall_i22 716 14.1 1.971 3.798 1.971 3.798 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.762 3.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.621 3.663 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=177.380000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=900.818182, yerr=10.070824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/18/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 1963542011904 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 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 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 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 4.320337E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.189376E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837542000 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4003 58189. MP_Allreduce 11085 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 189.474 189.474 qs_mol_dyn_low 1 2.0 0.003 0.003 189.104 189.119 qs_forces 11 3.9 0.004 0.005 188.991 188.998 qs_energies 11 4.9 0.001 0.001 181.688 181.698 scf_env_do_scf 11 5.9 0.001 0.001 164.623 164.630 velocity_verlet 10 3.0 0.002 0.002 125.103 125.105 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 118.032 118.033 qs_scf_new_mos 116 7.6 0.001 0.001 80.455 80.813 qs_scf_loop_do_ot 116 8.6 0.001 0.001 80.455 80.813 dbcsr_multiply_generic 2485 12.5 0.185 0.192 80.037 80.777 ot_scf_mini 116 9.6 0.003 0.003 75.905 76.240 multiply_cannon 2485 13.5 0.547 0.583 55.231 57.782 multiply_cannon_loop 2485 14.5 1.824 1.885 51.578 53.501 init_scf_loop 11 6.9 0.000 0.000 46.469 46.470 ot_mini 116 10.6 0.001 0.001 42.624 42.943 prepare_preconditioner 11 7.9 0.000 0.000 42.363 42.383 make_preconditioner 11 8.9 0.000 0.000 42.363 42.383 make_full_inverse_cholesky 11 9.9 0.011 0.023 35.981 41.010 multiply_cannon_multrec 29820 15.5 13.543 18.548 26.343 31.048 rebuild_ks_matrix 127 8.3 0.001 0.001 29.992 30.333 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 29.992 30.333 mp_waitall_1 146592 16.7 17.323 27.886 17.323 27.886 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.949 27.241 qs_ot_get_derivative 116 11.6 0.001 0.002 23.199 23.534 make_m2s 4970 13.5 0.094 0.098 20.428 21.521 make_images 4970 14.5 1.915 2.250 20.124 21.215 qs_ot_get_p 127 10.4 0.001 0.001 19.497 19.867 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.824 19.408 apply_single 127 13.6 0.001 0.001 18.824 19.408 ot_diis_step 116 11.6 0.017 0.018 19.298 19.301 cp_fm_upper_to_full 104 14.8 11.362 16.791 11.362 16.791 cp_fm_cholesky_invert 11 10.9 16.257 16.266 16.257 16.266 multiply_cannon_metrocomm3 29820 15.5 0.050 0.053 6.239 15.481 qs_ot_p2m_diag 82 11.4 0.338 0.385 15.312 15.365 sum_up_and_integrate 127 10.3 0.139 0.149 14.723 14.751 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.676 14.723 calculate_rho_elec 127 8.7 0.172 0.188 14.675 14.722 integrate_v_rspace 127 11.3 0.004 0.004 14.584 14.615 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.905 13.906 dbcsr_complete_redistribute 393 12.7 1.597 1.737 9.239 12.967 make_images_data 4970 15.5 0.065 0.069 11.102 12.902 dbcsr_mm_accdrv_process 61748 16.2 8.398 9.133 12.369 12.842 hybrid_alltoall_any 5155 16.4 0.526 2.194 9.685 12.234 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.835 11.562 init_scf_run 11 5.9 0.000 0.001 11.111 11.113 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.111 11.112 multiply_cannon_sync_h2d 29820 15.5 10.247 11.085 10.247 11.085 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.717 10.732 cp_fm_diag_elpa_base 82 14.4 9.754 10.072 10.710 10.724 transfer_fm_to_dbcsr 11 9.9 0.001 0.003 6.360 9.974 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.711 9.954 mp_alltoall_i22 712 14.1 5.616 9.336 5.616 9.336 pw_transfer 1535 11.6 0.086 0.101 9.193 9.271 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.969 9.054 density_rs2pw 127 9.7 0.006 0.006 7.056 8.428 fft_wrap_pw1pw2_140 519 13.2 1.554 1.580 7.967 8.061 grid_integrate_task_list 127 12.3 7.389 7.895 7.389 7.895 wfi_extrapolate 11 7.9 0.001 0.001 7.858 7.858 cp_fm_cholesky_decompose 22 10.9 7.630 7.722 7.630 7.722 multiply_cannon_metrocomm4 24850 15.5 0.082 0.094 2.785 6.910 mp_irecv_dv 75445 16.2 2.632 6.627 2.632 6.627 calculate_dm_sparse 127 9.5 0.001 0.001 6.236 6.331 rs_pw_transfer 1038 11.9 0.013 0.014 4.754 6.197 fft3d_ps 1281 14.7 2.817 2.879 5.908 5.967 mp_alltoall_d11v 2401 14.1 5.036 5.936 5.036 5.936 grid_collocate_task_list 127 9.7 5.121 5.788 5.121 5.788 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.595 5.647 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.504 4.614 potential_pw2rs 127 12.3 0.023 0.024 4.583 4.597 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.396 4.493 qs_energies_init_hamiltonians 11 5.9 0.029 0.030 4.489 4.490 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.203 4.274 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.474000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1103.727273, yerr=28.390430 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 5.865089E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.563156E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350232272 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101676. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58203. MP_Allreduce 11082 1166. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.058 173.852 173.867 qs_mol_dyn_low 1 2.0 0.003 0.003 173.439 173.463 qs_forces 11 3.9 0.004 0.005 173.327 173.330 qs_energies 11 4.9 0.001 0.001 165.622 165.630 scf_env_do_scf 11 5.9 0.001 0.001 148.076 148.082 velocity_verlet 10 3.0 0.002 0.002 114.367 114.371 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 111.515 111.516 dbcsr_multiply_generic 2507 12.6 0.180 0.192 72.466 72.985 qs_scf_new_mos 117 7.6 0.001 0.001 72.674 72.767 qs_scf_loop_do_ot 117 8.6 0.001 0.001 72.673 72.766 ot_scf_mini 117 9.6 0.003 0.004 68.245 68.329 multiply_cannon 2507 13.6 0.560 0.577 53.839 57.034 multiply_cannon_loop 2507 14.6 0.812 0.852 50.672 51.700 ot_mini 117 10.6 0.001 0.001 37.995 38.092 init_scf_loop 11 6.9 0.000 0.000 36.414 36.415 prepare_preconditioner 11 7.9 0.000 0.000 32.475 32.506 make_preconditioner 11 8.9 0.000 0.000 32.474 32.506 mp_waitall_1 125778 16.7 25.074 31.595 25.074 31.595 make_full_inverse_cholesky 11 9.9 0.016 0.029 30.352 30.627 rebuild_ks_matrix 128 8.3 0.001 0.001 30.076 30.221 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 30.075 30.221 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.283 27.417 multiply_cannon_multrec 10028 15.6 10.340 15.918 17.909 21.922 qs_ot_get_derivative 117 11.6 0.001 0.002 20.657 20.739 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 13.120 20.320 cp_fm_cholesky_invert 11 10.9 18.685 18.690 18.685 18.690 qs_ot_get_p 128 10.4 0.001 0.001 17.496 17.643 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 17.371 17.583 apply_single 128 13.6 0.001 0.001 17.371 17.583 ot_diis_step 117 11.6 0.020 0.020 17.265 17.266 make_m2s 5014 13.6 0.065 0.069 14.781 15.747 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.537 15.564 calculate_rho_elec 128 8.7 0.256 0.267 15.536 15.563 make_images 5014 14.6 2.169 2.605 14.477 15.438 sum_up_and_integrate 128 10.3 0.182 0.191 15.132 15.177 integrate_v_rspace 128 11.3 0.004 0.004 14.950 15.004 qs_ot_p2m_diag 83 11.4 0.495 0.501 13.717 13.733 cp_dbcsr_syevd 83 12.4 0.005 0.006 12.518 12.518 multiply_cannon_sync_h2d 10028 15.6 10.754 11.114 10.754 11.114 init_scf_run 11 5.9 0.000 0.001 10.693 10.693 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.692 10.693 make_images_data 5014 15.6 0.056 0.064 8.441 9.905 pw_transfer 1547 11.6 0.087 0.096 9.615 9.656 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.602 9.614 cp_fm_diag_elpa_base 83 14.4 9.359 9.436 9.598 9.611 hybrid_alltoall_any 5200 16.5 0.844 3.776 8.258 9.475 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.392 9.441 fft_wrap_pw1pw2_140 523 13.2 1.919 1.953 8.289 8.338 grid_integrate_task_list 128 12.3 7.768 8.197 7.768 8.197 cp_fm_cholesky_decompose 22 10.9 8.062 8.181 8.062 8.181 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.107 8.164 dbcsr_mm_accdrv_process 20762 16.1 3.303 4.479 7.222 7.911 density_rs2pw 128 9.7 0.006 0.006 6.997 7.909 wfi_extrapolate 11 7.9 0.001 0.001 7.527 7.527 multiply_cannon_metrocomm1 10028 15.6 0.029 0.031 4.246 7.115 calculate_dm_sparse 128 9.5 0.001 0.001 6.106 6.190 grid_collocate_task_list 128 9.7 5.473 6.178 5.473 6.178 mp_alltoall_d11v 2415 14.1 4.981 5.988 4.981 5.988 fft3d_ps 1291 14.7 2.760 2.841 5.858 5.886 dbcsr_complete_redistribute 395 12.7 2.202 2.248 5.331 5.705 multiply_cannon_metrocomm4 7521 15.6 0.026 0.029 1.859 5.694 mp_irecv_dv 28860 15.9 1.820 5.595 1.820 5.595 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.303 5.303 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.252 5.275 rs_pw_transfer 1046 11.9 0.012 0.013 4.243 5.196 mp_allgather_i34 2507 14.6 1.367 4.685 1.367 4.685 potential_pw2rs 128 12.3 0.026 0.026 4.502 4.513 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.069 4.120 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.602 3.948 copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.472 3.786 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.625 3.713 qs_ot_get_orbitals 117 10.6 0.001 0.001 3.671 3.713 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.691 3.704 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.455 3.526 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=173.867000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1460.454545, yerr=35.546036 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.073569E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59136. MP_Allreduce 11082 1503. MP_Sync 87 MP_Alltoall 1712 36974159. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.037 0.062 301.522 301.530 qs_mol_dyn_low 1 2.0 0.003 0.003 300.901 300.926 qs_forces 11 3.9 0.005 0.006 300.794 300.797 qs_energies 11 4.9 0.001 0.001 291.263 291.269 scf_env_do_scf 11 5.9 0.001 0.001 268.183 268.197 velocity_verlet 10 3.0 0.002 0.002 217.196 217.205 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 142.467 142.469 init_scf_loop 11 6.9 0.000 0.000 125.416 125.420 prepare_preconditioner 11 7.9 0.000 0.000 120.239 120.259 make_preconditioner 11 8.9 0.000 0.000 120.238 120.259 make_full_inverse_cholesky 11 9.9 0.038 0.039 96.131 117.367 qs_scf_new_mos 117 7.6 0.001 0.001 92.177 92.278 qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.176 92.278 ot_scf_mini 117 9.6 0.003 0.004 87.232 87.285 dbcsr_multiply_generic 2507 12.6 0.213 0.225 83.540 83.987 cp_fm_upper_to_full 105 14.8 52.358 75.470 52.358 75.470 multiply_cannon 2507 13.6 0.679 0.726 59.937 60.970 multiply_cannon_loop 2507 14.6 1.059 1.075 55.903 57.162 ot_mini 117 10.6 0.001 0.001 45.299 45.355 dbcsr_complete_redistribute 395 12.7 4.034 4.123 30.237 43.373 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.634 39.748 rebuild_ks_matrix 128 8.3 0.001 0.001 37.944 37.975 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 37.943 37.974 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 24.064 36.968 mp_alltoall_i22 716 14.1 21.830 35.088 21.830 35.088 qs_ks_update_qs_env 128 7.6 0.001 0.001 34.830 34.860 cp_fm_cholesky_invert 11 10.9 34.261 34.268 34.261 34.268 mp_waitall_1 103674 16.8 29.227 33.681 29.227 33.681 qs_ot_get_p 128 10.4 0.001 0.001 26.655 26.686 qs_ot_get_derivative 117 11.6 0.002 0.002 25.366 25.422 qs_ot_p2m_diag 83 11.4 0.880 0.884 22.529 22.559 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 19.891 21.200 qs_rho_update_rho_low 128 7.7 0.001 0.001 20.729 20.747 calculate_rho_elec 128 8.7 0.481 0.481 20.729 20.747 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.667 20.668 make_m2s 5014 13.6 0.075 0.077 18.727 20.203 ot_diis_step 117 11.6 0.022 0.022 19.891 19.892 sum_up_and_integrate 128 10.3 0.321 0.324 19.709 19.795 make_images 5014 14.6 3.066 3.271 18.249 19.729 integrate_v_rspace 128 11.3 0.004 0.004 19.387 19.471 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.180 19.273 apply_single 128 13.6 0.001 0.001 19.180 19.273 multiply_cannon_multrec 10028 15.6 10.311 12.121 18.060 18.166 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.419 17.420 cp_fm_diag_elpa_base 83 14.4 12.976 14.608 17.415 17.416 multiply_cannon_sync_h2d 10028 15.6 14.298 14.336 14.298 14.336 hybrid_alltoall_any 5200 16.5 1.316 3.038 10.645 12.818 make_images_data 5014 15.6 0.064 0.069 10.523 12.714 init_scf_run 11 5.9 0.000 0.001 12.652 12.653 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.652 12.653 pw_transfer 1547 11.6 0.093 0.095 11.760 11.768 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.525 11.531 fft_wrap_pw1pw2_140 523 13.2 3.106 3.139 10.198 10.207 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.022 10.068 mp_alltoall_d11v 2415 14.1 8.340 9.711 8.340 9.711 wfi_extrapolate 11 7.9 0.001 0.001 9.504 9.504 dbcsr_mm_accdrv_process 20762 16.1 4.268 6.178 7.499 9.402 cp_fm_cholesky_decompose 22 10.9 9.374 9.392 9.374 9.392 grid_integrate_task_list 128 12.3 8.596 8.798 8.596 8.798 density_rs2pw 128 9.7 0.005 0.006 8.166 8.306 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.213 8.214 calculate_dm_sparse 128 9.5 0.001 0.001 6.834 6.914 fft3d_ps 1291 14.7 2.853 2.862 6.563 6.604 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.494 6.562 grid_collocate_task_list 128 9.7 6.440 6.518 6.440 6.518 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.299 6.391 rs_scatter_matrices 139 9.7 3.874 4.842 6.107 6.324 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=301.530000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2759.727273, yerr=155.351853 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 1.259667E+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 22988902. 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 0.033 0.040 84.907 84.908 qs_energies 1 2.0 0.000 0.000 84.370 84.377 ls_scf 1 3.0 0.000 0.000 83.470 83.478 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.445 72.606 multiply_cannon 111 7.7 0.017 0.020 55.804 57.075 multiply_cannon_loop 111 8.7 0.227 0.243 52.388 53.814 ls_scf_main 1 4.0 0.000 0.000 52.327 52.327 density_matrix_trs4 2 5.0 0.002 0.003 46.787 46.861 ls_scf_init_scf 1 4.0 0.000 0.001 28.108 28.109 ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.967 27.019 mp_waitall_1 11031 10.9 22.308 25.386 22.308 25.386 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.858 24.878 multiply_cannon_multrec 2664 9.7 8.156 8.918 15.543 17.246 multiply_cannon_sync_h2d 2664 9.7 13.590 14.932 13.590 14.932 make_m2s 222 7.7 0.008 0.011 13.046 13.507 make_images 222 8.7 0.099 0.109 13.024 13.488 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.619 12.318 make_images_data 222 9.7 0.004 0.005 7.608 8.182 hybrid_alltoall_any 227 10.6 0.215 1.835 6.541 8.092 dbcsr_mm_accdrv_process 4760 10.4 0.586 0.676 7.003 7.960 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.415 7.601 dbcsr_mm_accdrv_process_sort 4760 11.4 6.217 7.108 6.217 7.108 calculate_norms 4752 9.8 5.510 6.233 5.510 6.233 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.007 5.151 mp_sum_l 887 5.1 3.065 4.570 3.065 4.570 make_images_sizes 222 9.7 0.000 0.000 0.773 3.831 mp_alltoall_i44 222 10.7 0.773 3.831 0.773 3.831 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.279 3.531 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.048 3.259 arnoldi_extremal 4 6.8 0.000 0.000 3.225 3.247 arnoldi_normal_ev 4 7.8 0.001 0.002 3.224 3.247 mp_irecv_dv 6231 10.9 2.032 3.232 2.032 3.232 build_subspace 16 8.4 0.009 0.012 3.131 3.133 ls_scf_post 1 4.0 0.000 0.000 3.035 3.042 ls_scf_store_result 1 5.0 0.000 0.000 2.859 2.893 dbcsr_special_finalize 555 9.7 0.005 0.006 2.314 2.790 dbcsr_merge_single_wm 555 10.7 0.456 0.584 2.305 2.781 make_images_pack 222 9.7 2.204 2.623 2.206 2.625 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.334 2.568 dbcsr_sort_data 658 11.4 2.107 2.508 2.107 2.508 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.458 2.070 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.318 2.395 buffer_matrices_ensure_size 222 8.7 1.749 2.043 1.749 2.043 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.778 1.780 rebuild_ks_matrix 3 7.3 0.000 0.000 1.769 1.770 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.769 1.770 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.908000, 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/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 2.161672E+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 0.027 0.040 89.772 89.773 qs_energies 1 2.0 0.000 0.000 89.327 89.331 ls_scf 1 3.0 0.000 0.000 87.992 87.995 dbcsr_multiply_generic 111 6.7 0.016 0.016 74.005 74.346 multiply_cannon 111 7.7 0.027 0.042 52.414 56.440 ls_scf_main 1 4.0 0.000 0.000 54.316 54.321 multiply_cannon_loop 111 8.7 0.135 0.147 49.686 52.963 density_matrix_trs4 2 5.0 0.002 0.003 48.575 48.819 ls_scf_init_scf 1 4.0 0.000 0.001 29.946 29.948 mp_waitall_1 9105 10.9 20.489 29.506 20.489 29.506 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.723 28.835 multiply_cannon_multrec 1332 9.7 13.418 17.546 22.719 27.955 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.317 26.330 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.075 19.961 make_m2s 222 7.7 0.006 0.008 15.246 15.776 make_images 222 8.7 1.370 1.691 15.215 15.746 dbcsr_mm_accdrv_process 4041 10.4 0.342 0.510 8.897 10.442 dbcsr_mm_accdrv_process_sort 4041 11.4 8.415 9.913 8.415 9.913 hybrid_alltoall_any 227 10.6 0.540 2.553 8.304 9.661 make_images_data 222 9.7 0.004 0.005 8.895 9.649 mp_sum_l 887 5.1 4.878 8.042 4.878 8.042 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.194 7.688 mp_irecv_dv 3311 11.0 3.173 7.631 3.173 7.631 calculate_norms 2376 9.8 6.074 6.830 6.074 6.830 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.632 6.361 multiply_cannon_sync_h2d 1332 9.7 4.957 6.274 4.957 6.274 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.034 5.255 arnoldi_extremal 4 6.8 0.000 0.000 4.711 4.729 arnoldi_normal_ev 4 7.8 0.001 0.004 4.711 4.729 build_subspace 16 8.4 0.014 0.020 4.460 4.463 ls_scf_post 1 4.0 0.000 0.000 3.729 3.733 ls_scf_store_result 1 5.0 0.000 0.000 3.414 3.555 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.133 3.376 dbcsr_matrix_vector_mult_local 304 10.0 2.747 3.233 2.749 3.234 mp_allgather_i34 111 8.7 0.726 2.918 0.726 2.918 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.614 2.713 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.165 2.514 dbcsr_data_new 4174 10.1 2.116 2.398 2.116 2.398 make_images_pack 222 9.7 1.821 2.118 1.823 2.120 dbcsr_sort_data 436 11.2 1.816 2.059 1.816 2.059 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.867 1.869 rebuild_ks_matrix 3 7.3 0.000 0.000 1.854 1.857 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.854 1.857 make_images_sizes 222 9.7 0.000 0.000 0.608 1.856 mp_alltoall_i44 222 10.7 0.608 1.856 0.608 1.856 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.773000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1804.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 2.885620E+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 0.054 0.095 93.711 93.713 qs_energies 1 2.0 0.003 0.024 92.800 92.831 ls_scf 1 3.0 0.000 0.001 91.360 91.373 dbcsr_multiply_generic 111 6.7 0.016 0.019 75.319 75.633 ls_scf_main 1 4.0 0.000 0.001 56.633 56.638 multiply_cannon 111 7.7 0.033 0.077 51.914 56.147 multiply_cannon_loop 111 8.7 0.117 0.130 49.129 53.123 density_matrix_trs4 2 5.0 0.002 0.003 50.703 50.886 mp_waitall_1 7281 11.0 23.471 33.285 23.471 33.285 ls_scf_init_scf 1 4.0 0.019 0.034 31.063 31.066 ls_scf_init_matrix_S 1 5.0 0.001 0.011 29.822 29.911 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.921 26.951 multiply_cannon_multrec 888 9.7 12.672 15.285 21.243 24.656 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.915 22.754 make_m2s 222 7.7 0.006 0.008 16.556 17.318 make_images 222 8.7 1.584 1.865 16.518 17.276 make_images_data 222 9.7 0.004 0.005 9.618 10.790 hybrid_alltoall_any 227 10.6 0.650 2.951 9.233 10.714 dbcsr_mm_accdrv_process 3754 10.4 0.299 0.489 8.102 9.341 mp_sum_l 887 5.1 5.176 9.339 5.176 9.339 dbcsr_mm_accdrv_process_sort 3754 11.4 7.667 8.852 7.667 8.852 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.588 7.531 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.027 7.428 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.475 7.216 mp_irecv_dv 2335 11.1 2.459 7.165 2.459 7.165 multiply_cannon_sync_h2d 888 9.7 6.095 7.099 6.095 7.099 arnoldi_extremal 4 6.8 0.000 0.000 5.223 5.257 arnoldi_normal_ev 4 7.8 0.001 0.004 5.223 5.257 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.746 5.013 build_subspace 16 8.4 0.014 0.020 4.766 4.773 calculate_norms 1584 9.8 4.345 4.765 4.345 4.765 mp_allgather_i34 111 8.7 0.913 3.833 0.913 3.833 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.449 3.779 ls_scf_post 1 4.0 0.001 0.010 3.664 3.676 dbcsr_matrix_vector_mult_local 304 10.0 3.033 3.600 3.035 3.602 ls_scf_store_result 1 5.0 0.000 0.000 3.401 3.483 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.869 2.958 dbcsr_data_new 4116 9.9 2.106 2.467 2.106 2.467 make_images_sizes 222 9.7 0.000 0.000 1.101 2.223 mp_alltoall_i44 222 10.7 1.100 2.223 1.100 2.223 dbcsr_sort_data 325 11.1 1.880 2.120 1.880 2.120 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.911 1.913 rebuild_ks_matrix 3 7.3 0.000 0.000 1.893 1.895 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.893 1.895 make_images_pack 222 9.7 1.621 1.875 1.624 1.877 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.713000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2251.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 3.337404E+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 0.086 0.222 98.407 98.443 qs_energies 1 2.0 0.000 0.001 97.295 97.306 ls_scf 1 3.0 0.000 0.001 95.105 95.114 dbcsr_multiply_generic 111 6.7 0.018 0.022 78.808 79.049 ls_scf_main 1 4.0 0.000 0.002 59.152 59.153 multiply_cannon 111 7.7 0.052 0.145 51.740 56.471 density_matrix_trs4 2 5.0 0.002 0.004 52.978 53.079 multiply_cannon_loop 111 8.7 0.154 0.167 46.755 50.017 ls_scf_init_scf 1 4.0 0.000 0.002 32.692 32.695 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.455 31.528 mp_waitall_1 6369 11.0 22.977 29.010 22.977 29.010 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.974 28.989 multiply_cannon_multrec 1332 9.7 14.118 17.533 22.029 25.066 make_m2s 222 7.7 0.007 0.009 21.258 22.666 make_images 222 8.7 3.139 3.602 21.208 22.619 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.250 17.540 make_images_data 222 9.7 0.004 0.005 11.905 13.424 hybrid_alltoall_any 227 10.6 0.799 3.791 11.354 12.917 dbcsr_mm_accdrv_process 3641 10.4 0.303 0.481 7.547 9.098 dbcsr_mm_accdrv_process_sort 3641 11.4 7.106 8.603 7.106 8.603 mp_sum_l 887 5.1 4.404 8.370 4.404 8.370 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.229 6.421 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.102 6.083 mp_irecv_dv 3229 10.9 2.076 5.995 2.076 5.995 multiply_cannon_sync_h2d 1332 9.7 5.439 5.980 5.439 5.980 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.653 5.408 arnoldi_extremal 4 6.8 0.000 0.000 5.233 5.254 arnoldi_normal_ev 4 7.8 0.001 0.005 5.233 5.254 build_subspace 16 8.4 0.014 0.020 4.899 4.909 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.552 4.714 calculate_norms 2376 9.8 4.175 4.511 4.175 4.511 mp_allgather_i34 111 8.7 2.101 4.325 2.101 4.325 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.590 3.898 dbcsr_matrix_vector_mult_local 304 10.0 3.209 3.708 3.212 3.710 dbcsr_sort_data 658 11.4 3.136 3.447 3.136 3.447 ls_scf_post 1 4.0 0.000 0.001 3.261 3.267 dbcsr_special_finalize 555 9.7 0.006 0.007 2.879 3.199 dbcsr_merge_single_wm 555 10.7 0.539 0.650 2.870 3.191 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.058 3.092 ls_scf_store_result 1 5.0 0.000 0.000 3.006 3.066 dbcsr_data_release 10477 10.7 1.585 2.401 1.585 2.401 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.179 2.179 dbcsr_finalize 304 7.8 0.049 0.061 1.810 1.996 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=98.443000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2704.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 4.731859E+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 0.044 0.055 92.657 92.658 qs_energies 1 2.0 0.000 0.000 91.544 91.550 ls_scf 1 3.0 0.000 0.000 89.610 89.615 dbcsr_multiply_generic 111 6.7 0.018 0.019 70.882 71.075 ls_scf_main 1 4.0 0.000 0.000 56.750 56.751 multiply_cannon 111 7.7 0.090 0.190 52.469 56.078 multiply_cannon_loop 111 8.7 0.088 0.093 49.878 51.417 density_matrix_trs4 2 5.0 0.002 0.003 49.677 49.749 ls_scf_init_scf 1 4.0 0.000 0.001 29.466 29.467 mp_waitall_1 5436 11.0 24.400 28.998 24.400 28.998 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.191 28.218 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.078 26.089 multiply_cannon_multrec 444 9.7 13.764 16.264 20.834 23.072 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.671 15.691 make_m2s 222 7.7 0.005 0.005 13.668 14.636 make_images 222 8.7 2.038 2.475 13.601 14.568 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.157 14.295 hybrid_alltoall_any 227 10.6 0.802 3.835 8.175 9.835 make_images_data 222 9.7 0.003 0.004 8.388 9.697 multiply_cannon_sync_h2d 444 9.7 6.711 8.064 6.711 8.064 dbcsr_mm_accdrv_process 3003 10.4 0.363 0.401 6.763 7.884 dbcsr_mm_accdrv_process_sort 3003 11.4 6.400 7.489 6.400 7.489 arnoldi_extremal 4 6.8 0.000 0.000 5.956 5.969 arnoldi_normal_ev 4 7.8 0.001 0.004 5.956 5.969 build_subspace 16 8.4 0.015 0.019 5.558 5.569 mp_sum_l 887 5.1 2.736 4.946 2.736 4.946 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.442 4.608 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.232 4.467 dbcsr_matrix_vector_mult_local 304 10.0 3.732 4.212 3.735 4.214 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.948 3.985 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.550 3.864 mp_irecv_dv 1241 11.2 1.536 3.837 1.536 3.837 calculate_norms 792 9.8 3.623 3.777 3.623 3.777 mp_allgather_i34 111 8.7 1.172 3.694 1.172 3.694 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.599 3.666 ls_scf_post 1 4.0 0.000 0.000 3.394 3.399 make_images_sizes 222 9.7 0.000 0.000 0.897 3.392 mp_alltoall_i44 222 10.7 0.897 3.391 0.897 3.391 ls_scf_store_result 1 5.0 0.000 0.000 3.177 3.221 dbcsr_data_new 4608 9.7 1.793 2.297 1.793 2.297 dbcsr_finalize 304 7.8 0.062 0.077 2.199 2.278 dbcsr_merge_all 275 8.9 0.478 0.528 2.058 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.088 2.090 rebuild_ks_matrix 3 7.3 0.000 0.000 2.054 2.056 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.054 2.056 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.918 1.918 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.658000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3737.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 8.877089E+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 0.081 0.094 105.985 105.985 qs_energies 1 2.0 0.000 0.000 104.601 104.609 ls_scf 1 3.0 0.000 0.000 101.638 101.646 dbcsr_multiply_generic 111 6.7 0.024 0.027 75.056 75.210 ls_scf_main 1 4.0 0.000 0.000 64.106 64.106 density_matrix_trs4 2 5.0 0.002 0.003 55.044 55.118 multiply_cannon 111 7.7 0.134 0.226 48.778 50.881 multiply_cannon_loop 111 8.7 0.099 0.100 45.819 46.271 ls_scf_init_scf 1 4.0 0.001 0.001 33.729 33.729 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.157 32.171 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.443 29.452 mp_waitall_1 4527 11.1 22.199 25.969 22.199 25.969 make_m2s 222 7.7 0.005 0.005 22.652 23.716 make_images 222 8.7 3.567 3.860 22.544 23.608 multiply_cannon_multrec 444 9.7 17.886 18.494 22.524 23.161 hybrid_alltoall_any 227 10.6 1.654 3.636 12.821 15.718 make_images_data 222 9.7 0.003 0.004 13.049 15.165 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.547 11.098 multiply_cannon_sync_h2d 444 9.7 8.794 8.837 8.794 8.837 arnoldi_extremal 4 6.8 0.000 0.000 7.535 7.546 arnoldi_normal_ev 4 7.8 0.002 0.008 7.534 7.546 build_subspace 16 8.4 0.026 0.036 6.989 7.002 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.612 5.768 dbcsr_matrix_vector_mult_local 304 10.0 5.123 5.437 5.126 5.439 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.161 5.252 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.917 5.170 dbcsr_mm_accdrv_process 1814 10.4 0.300 0.392 4.465 4.589 dbcsr_mm_accdrv_process_sort 1814 11.4 4.118 4.247 4.118 4.247 ls_scf_post 1 4.0 0.000 0.000 3.803 3.811 make_images_sizes 222 9.7 0.000 0.000 1.483 3.677 mp_alltoall_i44 222 10.7 1.482 3.676 1.482 3.676 ls_scf_store_result 1 5.0 0.000 0.000 3.518 3.558 mp_allgather_i34 111 8.7 1.087 3.544 1.087 3.544 calculate_norms 792 9.8 3.228 3.268 3.228 3.268 dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.167 dbcsr_merge_all 275 8.9 0.883 0.920 2.854 2.945 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.933 2.933 dbcsr_complete_redistribute 5 7.6 1.427 1.466 2.743 2.866 matrix_ls_to_qs 2 6.0 0.000 0.000 2.379 2.516 dbcsr_sort_data 325 11.1 2.438 2.497 2.438 2.497 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.470 2.472 rebuild_ks_matrix 3 7.3 0.000 0.000 2.405 2.406 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.405 2.406 dbcsr_data_new 6591 9.6 1.873 2.350 1.873 2.350 dbcsr_new_transposed 4 7.5 0.243 0.255 2.309 2.320 dbcsr_frobenius_norm 74 6.6 2.058 2.134 2.199 2.224 dbcsr_add_d 103 6.2 0.000 0.000 2.138 2.208 dbcsr_add_anytype 103 7.2 0.859 0.891 2.138 2.208 dbcsr_data_release 12724 10.6 1.993 2.189 1.993 2.189 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.985000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7038.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/8ce3b69bbf0a9b31bf3df725b357dfb78f348a44_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 592.994304E+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 4057257. 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 0.032 0.104 239.256 239.258 qs_mol_dyn_low 1 2.0 0.006 0.020 238.168 238.191 qs_forces 5 3.8 0.007 0.072 238.009 238.019 qs_energies 5 4.8 0.002 0.030 234.760 234.786 scf_env_do_scf 5 5.8 0.000 0.001 219.877 219.879 scf_env_do_scf_inner_loop 105 6.6 0.004 0.018 191.148 191.160 qs_scf_new_mos 105 7.6 0.000 0.001 147.879 148.020 qs_scf_loop_do_ot 105 8.6 0.001 0.001 147.879 148.019 ot_scf_mini 105 9.6 0.003 0.004 137.796 137.920 dbcsr_multiply_generic 1445 12.2 0.125 0.132 135.012 135.760 multiply_cannon 1445 13.2 0.276 0.291 115.186 117.673 multiply_cannon_loop 1445 14.2 2.857 3.031 113.318 115.785 velocity_verlet 4 3.0 0.003 0.011 110.618 110.621 ot_mini 105 10.6 0.001 0.007 61.279 61.434 qs_ot_get_p 112 10.4 0.001 0.003 46.250 46.648 mp_waitall_1 488190 16.1 36.605 44.637 36.605 44.637 multiply_cannon_multrec 69360 15.2 29.489 34.398 39.262 44.410 qs_ot_get_derivative 55 11.6 0.001 0.002 39.421 39.611 qs_ot_p2m_diag 40 11.0 0.020 0.031 34.670 34.780 multiply_cannon_metrocomm3 69360 15.2 0.211 0.222 26.723 34.270 multiply_cannon_sync_h2d 69360 15.2 28.853 32.359 28.853 32.359 cp_dbcsr_syevd 40 12.0 0.002 0.003 31.433 31.434 rebuild_ks_matrix 110 8.4 0.000 0.000 30.717 30.888 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.022 30.717 30.888 init_scf_loop 7 6.6 0.001 0.019 28.695 28.698 qs_ks_update_qs_env 112 7.6 0.001 0.001 28.180 28.337 cp_fm_syevd 40 13.0 0.000 0.002 26.193 26.365 prepare_preconditioner 7 7.6 0.000 0.005 23.394 23.427 make_preconditioner 7 8.6 0.000 0.006 23.394 23.427 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.085 23.300 apply_single 62 13.6 0.000 0.000 23.085 23.300 cp_fm_redistribute_end 40 14.0 10.702 21.347 10.707 21.349 cp_fm_syevd_base 40 14.0 10.634 21.281 10.634 21.281 ot_new_cg_direction 55 11.6 0.001 0.004 21.117 21.117 qs_rho_update_rho_low 110 7.6 0.001 0.001 18.931 19.350 calculate_rho_elec 110 8.6 0.030 0.033 18.930 19.349 make_full_inverse_cholesky 7 9.6 0.000 0.001 15.957 16.024 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.996 15.241 rs_pw_transfer 690 11.5 0.012 0.048 13.040 14.451 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.193 14.280 density_rs2pw 110 9.6 0.006 0.007 12.756 14.196 mp_sum_l 4764 12.2 12.406 13.625 12.406 13.625 pw_transfer 1645 12.4 0.082 0.102 13.300 13.515 fft_wrap_pw1pw2 1425 13.5 0.013 0.016 13.159 13.378 init_scf_run 5 5.8 0.000 0.001 12.103 12.104 scf_env_initial_rho_setup 5 6.8 0.000 0.002 12.103 12.104 calculate_dm_sparse 110 9.5 0.000 0.001 11.653 11.762 fft_wrap_pw1pw2_240 915 15.0 1.178 1.268 11.279 11.462 qs_vxc_create 110 10.4 0.003 0.007 11.138 11.180 cp_fm_cholesky_invert 7 10.6 10.869 10.878 10.869 10.878 qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.648 10.703 dbcsr_mm_accdrv_process 154766 15.8 6.161 6.375 9.642 10.481 check_diag 80 13.5 8.596 8.898 9.654 9.806 fft3d_pb 915 16.0 2.376 2.601 9.363 9.549 sum_up_and_integrate 60 10.3 0.028 0.037 9.411 9.434 integrate_v_rspace 60 11.3 0.002 0.003 9.383 9.407 multiply_cannon_metrocomm1 69360 15.2 0.100 0.107 4.902 9.003 acc_transpose_blocks 69360 15.2 0.356 0.376 7.558 7.988 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.736 7.980 make_m2s 2890 13.2 0.077 0.086 6.970 7.565 xc_vxc_pw_create 60 11.3 0.039 0.049 7.504 7.546 make_images 2890 14.2 0.241 0.261 6.865 7.460 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 7.396 7.413 make_full_single_inverse 7 9.6 0.001 0.004 7.133 7.166 calculate_first_density_matrix 1 7.0 0.001 0.006 6.958 6.977 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 6.903 6.950 xc_pw_derive 510 13.4 0.005 0.006 6.828 6.903 mp_alltoall_z22v 2340 17.7 6.490 6.802 6.490 6.802 mp_waitany 7680 13.5 4.602 6.167 4.602 6.167 potential_pw2rs 60 12.3 0.003 0.003 5.465 5.520 acc_transpose_blocks_kernels 69360 16.2 0.858 0.906 4.794 5.084 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=239.258000, 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: 8ce3b69bbf0a9b31bf3df725b357dfb78f348a44 Summary: empty Status: OK