=== This is the CP2K Performance-Test === Updating d53834fba..305ec3327 Fast-forward .../Dockerfile.2023.2_mpich_generic_cuda_A100_psmp | 114 -------------------- .../Dockerfile.2023.2_mpich_native_cuda_A100_psmp | 114 -------------------- .../production/Dockerfile.2023.2_mpich_znver2_psmp | 105 ------------------ .../production/Dockerfile.2023.2_mpich_znver3_psmp | 105 ------------------ ...ockerfile.2023.2_openmpi_generic_cuda_A100_psmp | 117 --------------------- ...Dockerfile.2023.2_openmpi_native_cuda_A100_psmp | 117 --------------------- .../Dockerfile.2023.2_openmpi_znver2_psmp | 108 ------------------- .../Dockerfile.2023.2_openmpi_znver3_psmp | 108 ------------------- .../Dockerfile.master_intelmpi_znver2_psmp | 105 ------------------ .../Dockerfile.master_intelmpi_znver3_psmp | 105 ------------------ tools/docker/production/generate_docker_files.py | 26 ++++- 11 files changed, 23 insertions(+), 1101 deletions(-) delete mode 100644 tools/docker/production/Dockerfile.2023.2_mpich_generic_cuda_A100_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_mpich_native_cuda_A100_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_mpich_znver2_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_mpich_znver3_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_openmpi_generic_cuda_A100_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_openmpi_native_cuda_A100_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_openmpi_znver2_psmp delete mode 100644 tools/docker/production/Dockerfile.2023.2_openmpi_znver3_psmp delete mode 100644 tools/docker/production/Dockerfile.master_intelmpi_znver2_psmp delete mode 100644 tools/docker/production/Dockerfile.master_intelmpi_znver3_psmp Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 305ec3327c2350ecd5f781279c4ca01ca8fca6bb ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, # Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001, # HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, # PLUMED 2.9.0, 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: 04.10.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_HDF5 := 1.14.2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.9.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a endif ifneq ($(USE_HDF5),) USE_HDF5 := $(strip $(USE_HDF5)) HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib CFLAGS += -I$(HDF5_INC) DFLAGS += -D__HDF5 LIBS += $(HDF5_LIB)/libhdf5_fortran.a LIBS += $(HDF5_LIB)/libhdf5_hl.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/01 job id: 49586165 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/02 job id: 49586166 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/03 job id: 49586168 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/04 job id: 49586170 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/05 job id: 49586171 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/06 job id: 49586172 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/07 job id: 49586173 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/08 job id: 49586174 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/09 job id: 49586177 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/10 job id: 49586178 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/11 job id: 49586179 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/12 job id: 49586181 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/13 job id: 49586182 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/14 job id: 49586183 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/15 job id: 49586184 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/16 job id: 49586185 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/17 job id: 49586187 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/18 job id: 49586189 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/19 job id: 49586191 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/20 job id: 49586193 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/21 job id: 49586195 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/22 job id: 49586197 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/23 job id: 49586199 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/24 job id: 49586200 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/25 job id: 49586201 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/26 job id: 49586202 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/27 job id: 49586203 --- 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 0.042 0.044 134.299 134.300 farming_run 1 2.0 133.769 133.770 134.248 134.251 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.484509E+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 0.025 115.109 115.110 qs_energies 1 2.0 0.000 0.000 114.898 114.901 mp2_main 1 3.0 0.000 0.000 112.572 112.575 mp2_gpw_main 1 4.0 0.027 0.033 111.449 111.452 mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.667 92.994 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.585 54.911 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 40.972 46.011 get_2c_integrals 1 6.0 0.008 0.009 37.091 37.910 integrate_v_rspace 273 8.0 0.437 0.455 24.604 29.469 pw_transfer 6555 10.6 0.376 0.392 26.742 27.275 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 25.355 25.978 grid_integrate_task_list 273 9.0 20.519 25.847 20.519 25.847 fft_wrap_pw1pw2_100 2178 12.4 1.111 1.334 22.907 23.519 compute_2c_integrals 1 7.0 0.003 0.003 19.492 19.493 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.580 19.214 mp2_eri_2c_integrate_gpw 1 9.0 2.369 2.418 18.577 19.210 rpa_ri_compute_en 1 5.0 0.020 0.023 18.666 18.808 cp_fm_cholesky_decompose 12 8.2 17.551 18.365 17.551 18.365 cholesky_decomp 1 7.0 0.000 0.000 16.445 17.266 fft3d_s 5443 13.4 16.078 16.422 16.100 16.447 ao_to_mo_and_store_B_mult_1 272 7.0 10.774 15.316 10.774 15.316 calculate_wavefunction 272 8.0 5.389 5.510 12.285 12.972 rpa_num_int 1 6.0 0.004 0.061 10.682 10.683 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.611 10.630 calc_mat_Q 8 8.0 0.000 0.000 9.462 9.564 contract_S_to_Q 8 9.0 0.000 0.000 8.885 8.982 calc_potential_gpw 544 9.5 0.005 0.005 8.253 8.766 parallel_gemm_fm 14 9.1 0.000 0.000 8.492 8.593 parallel_gemm_fm_cosma 14 10.1 8.492 8.593 8.492 8.593 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.084 8.487 potential_pw2rs 545 10.0 0.107 0.108 7.460 8.133 collocate_single_gaussian 272 10.0 0.039 0.042 7.317 7.647 create_integ_mat 1 6.0 0.021 0.028 7.562 7.562 array2fm 1 7.0 0.000 0.000 6.627 7.012 pw_scatter_s 2720 13.7 4.334 4.536 4.334 4.536 pw_gather_s 2722 13.2 3.426 3.794 3.426 3.794 array2fm_buffer_send 1 8.0 2.914 3.129 2.914 3.129 pw_poisson_solve 545 10.5 1.119 1.193 2.213 2.502 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.452262, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2802.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 0.025 0.038 419.823 419.824 farming_run 1 2.0 419.122 419.127 419.784 419.786 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.246761E+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 30051051. 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 0.012 0.043 216.443 216.443 qs_energies 1 2.0 0.000 0.000 216.213 216.221 scf_env_do_scf 1 3.0 0.000 0.000 114.307 114.307 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.420 113.427 rebuild_ks_matrix 4 6.0 0.000 0.000 113.419 113.426 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.419 113.426 hfx_ks_matrix 4 8.0 0.001 0.001 113.074 113.078 integrate_four_center 4 9.0 0.153 0.469 113.073 113.078 integrate_four_center_main 4 10.0 0.091 0.521 101.990 104.883 integrate_four_center_bin 266 11.0 101.899 104.874 101.899 104.874 mp2_main 1 3.0 0.000 0.000 101.618 101.626 mp2_gpw_main 1 4.0 0.049 0.071 100.762 100.772 init_scf_loop 1 4.0 0.000 0.000 96.288 96.288 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 73.971 75.041 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.805 54.875 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 41.234 46.615 integrate_v_rspace 95 8.0 0.397 0.567 27.705 32.979 pw_transfer 2240 10.6 0.147 0.173 29.475 30.022 fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.497 29.025 ao_to_mo_and_store_B_mult_1 91 7.0 10.894 28.688 10.894 28.688 grid_integrate_task_list 95 9.0 23.120 28.602 23.120 28.602 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.626 28.284 fft_wrap_pw1pw2_100 730 12.4 1.262 1.472 26.274 26.759 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.892 24.908 24.916 get_2c_integrals 1 6.0 0.000 0.000 20.073 20.101 compute_2c_integrals 1 7.0 0.003 0.003 19.055 19.057 compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.572 18.920 mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.825 18.570 18.919 fft3d_s 1823 13.4 18.461 18.750 18.475 18.764 scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.017 18.018 calculate_wavefunction 91 8.0 2.020 2.051 9.624 9.835 mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.579 8.754 9.273 potential_pw2rs 186 10.0 0.033 0.035 8.419 9.119 local_gemm 172 8.0 8.198 8.714 8.198 8.714 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.119 8.582 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.519 7.936 8.348 calc_potential_gpw 182 9.5 0.002 0.002 7.870 8.131 collocate_single_gaussian 91 10.0 0.017 0.025 7.731 7.927 integrate_four_center_load 4 10.0 0.000 0.000 6.747 6.751 hfx_load_balance 1 11.0 0.000 0.000 6.747 6.751 mp2_ri_gpw_compute_en_ener 172 7.0 6.341 6.413 6.341 6.413 mp_sendrecv_dm3 2068 8.0 5.962 6.379 5.962 6.379 mp_sync 37 10.5 3.070 5.822 3.070 5.822 pw_gather_s 912 13.2 4.513 5.021 4.513 5.021 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.767566, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1506.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 452.489216E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.028 53.075 53.075 qs_mol_dyn_low 1 2.0 0.003 0.003 52.865 52.873 qs_forces 11 3.9 0.002 0.003 52.802 52.803 qs_energies 11 4.9 0.002 0.002 51.333 51.344 scf_env_do_scf 11 5.9 0.001 0.001 45.478 45.478 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.441 43.442 qs_scf_new_mos 108 7.5 0.000 0.001 33.527 33.823 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.527 33.822 dbcsr_multiply_generic 2286 12.5 0.094 0.099 33.129 33.585 ot_scf_mini 108 9.5 0.002 0.002 31.815 32.017 multiply_cannon 2286 13.5 0.188 0.194 25.848 27.548 multiply_cannon_loop 2286 14.5 1.818 1.926 25.194 26.935 velocity_verlet 10 3.0 0.003 0.006 26.370 26.371 ot_mini 108 10.5 0.001 0.001 19.213 19.463 qs_ot_get_derivative 108 11.5 0.001 0.001 16.162 16.349 mp_waitall_1 245248 16.5 8.094 14.439 8.094 14.439 multiply_cannon_metrocomm3 54864 15.5 0.073 0.079 5.832 12.722 multiply_cannon_multrec 54864 15.5 3.655 5.746 7.579 11.012 qs_ot_get_p 119 10.4 0.001 0.002 7.938 8.250 rebuild_ks_matrix 119 8.3 0.000 0.000 7.758 7.881 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.757 7.881 mp_sum_l 7287 12.8 5.352 7.153 5.352 7.153 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.829 6.946 multiply_cannon_sync_h2d 54864 15.5 5.195 6.274 5.195 6.274 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.743 6.208 dbcsr_mm_accdrv_process 76910 16.1 1.844 2.885 3.838 5.474 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.232 5.279 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.148 5.254 init_scf_run 11 5.9 0.000 0.002 4.580 4.580 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.580 4.580 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.419 4.419 sum_up_and_integrate 119 10.3 0.001 0.001 4.406 4.412 integrate_v_rspace 119 11.3 0.002 0.002 4.395 4.401 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.125 4.281 calculate_rho_elec 119 8.7 0.011 0.016 4.124 4.280 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.225 4.225 cp_fm_redistribute_end 50 14.0 2.155 4.200 2.161 4.203 cp_fm_diag_elpa_base 50 14.0 2.036 4.100 2.040 4.109 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.936 3.144 apply_single 119 13.6 0.000 0.000 2.936 3.144 calculate_dm_sparse 119 9.5 0.000 0.000 2.934 3.118 multiply_cannon_metrocomm1 54864 15.5 0.056 0.062 1.632 2.808 ot_diis_step 108 11.5 0.006 0.006 2.748 2.749 acc_transpose_blocks 54864 15.5 0.229 0.259 2.219 2.735 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.449 2.529 jit_kernel_multiply 13 15.8 1.932 2.505 1.932 2.505 calculate_first_density_matrix 1 7.0 0.000 0.000 2.362 2.369 density_rs2pw 119 9.7 0.004 0.004 2.131 2.263 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.185 2.187 wfi_extrapolate 11 7.9 0.001 0.001 2.146 2.146 grid_integrate_task_list 119 12.3 2.025 2.120 2.025 2.120 init_scf_loop 11 6.9 0.000 0.001 2.020 2.020 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.899 1.968 mp_sum_d 4135 12.0 1.355 1.919 1.355 1.919 potential_pw2rs 119 12.3 0.004 0.004 1.786 1.799 pw_transfer 1439 11.6 0.051 0.055 1.627 1.699 make_m2s 4572 13.5 0.054 0.056 1.614 1.661 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.552 1.626 make_images 4572 14.5 0.132 0.138 1.531 1.578 mp_alltoall_d11v 2130 13.8 1.291 1.486 1.291 1.486 transfer_rs2pw 487 10.6 0.005 0.006 1.355 1.464 acc_transpose_blocks_sync 164592 16.5 1.213 1.442 1.213 1.442 grid_collocate_task_list 119 9.7 1.358 1.421 1.358 1.421 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.380 1.400 mp_waitany 12084 13.8 1.246 1.397 1.246 1.397 fft3d_ps 1201 14.6 0.369 0.475 1.266 1.334 transfer_pw2rs 487 13.2 0.006 0.006 1.311 1.319 fft_wrap_pw1pw2_140 487 13.2 0.142 0.156 1.205 1.276 dbcsr_dot_sd 1205 11.9 0.048 0.060 0.791 1.237 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.075000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.414214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.873984E+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 1651598. 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 0.016 0.032 39.198 39.201 qs_mol_dyn_low 1 2.0 0.003 0.004 38.873 38.883 qs_forces 11 3.9 0.003 0.005 38.812 38.813 qs_energies 11 4.9 0.002 0.009 37.139 37.144 scf_env_do_scf 11 5.9 0.001 0.002 32.045 32.046 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.609 29.610 dbcsr_multiply_generic 2286 12.5 0.103 0.106 22.328 22.687 qs_scf_new_mos 108 7.5 0.001 0.001 20.993 21.217 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.992 21.217 ot_scf_mini 108 9.5 0.002 0.003 20.062 20.224 multiply_cannon 2286 13.5 0.209 0.217 17.210 18.701 velocity_verlet 10 3.0 0.002 0.003 18.277 18.279 multiply_cannon_loop 2286 14.5 1.188 1.254 16.040 17.497 ot_mini 108 10.5 0.001 0.001 12.494 12.723 mp_waitall_1 200699 16.5 5.865 11.014 5.865 11.014 qs_ot_get_derivative 108 11.5 0.001 0.001 10.129 10.291 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.342 9.721 multiply_cannon_multrec 27432 15.5 1.830 4.237 6.184 9.118 rebuild_ks_matrix 119 8.3 0.000 0.000 6.775 6.912 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.774 6.912 dbcsr_mm_accdrv_process 47894 16.0 3.593 6.327 4.273 6.655 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.956 6.081 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.065 4.904 qs_ot_get_p 119 10.4 0.001 0.001 4.650 4.869 mp_sum_l 7287 12.8 2.044 4.105 2.044 4.105 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.994 3.984 apply_single 119 13.6 0.000 0.000 2.994 3.984 init_scf_run 11 5.9 0.000 0.001 3.832 3.833 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.832 3.833 sum_up_and_integrate 119 10.3 0.001 0.001 3.685 3.693 integrate_v_rspace 119 11.3 0.002 0.002 3.671 3.678 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.609 3.641 calculate_rho_elec 119 8.7 0.021 0.024 3.608 3.641 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.017 3.035 make_m2s 4572 13.5 0.052 0.053 2.634 2.962 make_images 4572 14.5 0.205 0.243 2.545 2.875 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.618 2.619 init_scf_loop 11 6.9 0.001 0.004 2.415 2.415 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.324 2.406 calculate_first_density_matrix 1 7.0 0.000 0.003 2.332 2.335 ot_diis_step 108 11.5 0.011 0.011 2.317 2.318 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.293 2.294 cp_fm_redistribute_end 50 14.0 1.162 2.267 1.165 2.270 cp_fm_diag_elpa_base 50 14.0 1.072 2.179 1.101 2.215 multiply_cannon_sync_h2d 27432 15.5 1.676 2.185 1.676 2.185 calculate_dm_sparse 119 9.5 0.000 0.001 2.072 2.150 density_rs2pw 119 9.7 0.004 0.004 1.904 2.010 acc_transpose_blocks 27432 15.5 0.114 0.120 1.615 1.959 grid_integrate_task_list 119 12.3 1.838 1.936 1.838 1.936 pw_transfer 1439 11.6 0.065 0.069 1.829 1.866 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.861 1.863 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.738 1.777 jit_kernel_multiply 8 16.4 0.622 1.769 0.622 1.769 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.669 1.709 make_images_data 4572 15.5 0.047 0.054 1.241 1.576 prepare_preconditioner 11 7.9 0.000 0.000 1.525 1.551 make_preconditioner 11 8.9 0.000 0.001 1.525 1.551 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.425 1.481 hybrid_alltoall_any 4725 16.4 0.053 0.115 1.105 1.445 potential_pw2rs 119 12.3 0.006 0.006 1.436 1.441 wfi_extrapolate 11 7.9 0.001 0.001 1.441 1.441 fft_wrap_pw1pw2_140 487 13.2 0.160 0.170 1.379 1.416 fft3d_ps 1201 14.6 0.518 0.573 1.373 1.406 grid_collocate_task_list 119 9.7 1.291 1.353 1.291 1.353 mp_alltoall_d11v 2130 13.8 1.208 1.329 1.208 1.329 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.261 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.202 1.251 transfer_rs2pw 487 10.6 0.005 0.005 1.116 1.228 mp_sum_d 4135 12.0 0.564 1.045 0.564 1.045 mp_allgather_i34 2286 14.5 0.593 0.992 0.593 0.992 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.985 0.986 acc_transpose_blocks_sync 82296 16.5 0.816 0.950 0.816 0.950 transfer_pw2rs 487 13.2 0.004 0.005 0.904 0.909 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.878 0.892 acc_transpose_blocks_kernels 27432 16.5 0.190 0.280 0.659 0.871 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.201000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.454545, yerr=1.876342 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 520.814592E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.042 32.757 32.758 qs_mol_dyn_low 1 2.0 0.003 0.003 32.233 32.485 qs_forces 11 3.9 0.002 0.002 31.943 31.943 qs_energies 11 4.9 0.002 0.007 30.382 30.384 scf_env_do_scf 11 5.9 0.001 0.002 25.255 25.255 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 22.830 22.831 dbcsr_multiply_generic 2286 12.5 0.097 0.099 17.267 17.333 qs_scf_new_mos 108 7.5 0.001 0.001 15.271 15.285 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.271 15.285 velocity_verlet 10 3.0 0.001 0.002 15.199 15.208 multiply_cannon 2286 13.5 0.195 0.200 14.067 14.834 ot_scf_mini 108 9.5 0.002 0.003 14.516 14.530 multiply_cannon_loop 2286 14.5 0.857 0.917 13.302 14.094 ot_mini 108 10.5 0.001 0.001 8.975 8.991 multiply_cannon_multrec 18288 15.5 1.865 2.864 7.148 7.497 qs_ot_get_derivative 108 11.5 0.001 0.001 7.478 7.492 dbcsr_mm_accdrv_process 38222 16.0 5.097 5.964 5.190 6.027 rebuild_ks_matrix 119 8.3 0.000 0.000 5.911 5.927 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.911 5.927 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.192 5.207 init_scf_run 11 5.9 0.000 0.001 3.905 3.906 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.905 3.905 mp_waitall_1 158411 16.6 2.596 3.800 2.596 3.800 sum_up_and_integrate 119 10.3 0.001 0.001 3.508 3.515 integrate_v_rspace 119 11.3 0.002 0.003 3.496 3.504 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.793 3.417 qs_ot_get_p 119 10.4 0.001 0.002 3.325 3.350 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.210 3.216 calculate_rho_elec 119 8.7 0.031 0.032 3.209 3.215 calculate_first_density_matrix 1 7.0 0.000 0.003 2.705 2.706 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.443 2.525 init_scf_loop 11 6.9 0.001 0.004 2.409 2.409 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.040 2.350 apply_single 119 13.6 0.000 0.000 2.040 2.350 calculate_dm_sparse 119 9.5 0.000 0.001 2.269 2.276 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.216 2.221 acc_transpose_blocks 18288 15.5 0.080 0.082 1.848 2.016 grid_integrate_task_list 119 12.3 1.806 1.925 1.806 1.925 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.923 1.924 make_m2s 4572 13.5 0.044 0.045 1.767 1.916 density_rs2pw 119 9.7 0.004 0.004 1.779 1.875 make_images 4572 14.5 0.191 0.204 1.681 1.828 pw_transfer 1439 11.6 0.064 0.068 1.808 1.819 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.716 1.730 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.727 1.728 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.681 1.690 cp_fm_diag_elpa_base 50 14.0 1.658 1.667 1.680 1.689 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.678 1.685 prepare_preconditioner 11 7.9 0.000 0.000 1.638 1.641 make_preconditioner 11 8.9 0.000 0.001 1.637 1.641 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.611 1.614 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.579 1.583 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.496 1.577 ot_diis_step 108 11.5 0.011 0.012 1.482 1.483 fft_wrap_pw1pw2_140 487 13.2 0.220 0.226 1.395 1.408 mp_sum_l 7287 12.8 1.052 1.398 1.052 1.398 grid_collocate_task_list 119 9.7 1.232 1.325 1.232 1.325 potential_pw2rs 119 12.3 0.007 0.008 1.314 1.319 fft3d_ps 1201 14.6 0.525 0.542 1.277 1.291 multiply_cannon_sync_h2d 18288 15.5 1.040 1.222 1.040 1.222 wfi_extrapolate 11 7.9 0.001 0.001 1.147 1.147 acc_transpose_blocks_kernels 18288 16.5 0.220 0.227 1.005 1.128 transfer_rs2pw 487 10.6 0.005 0.005 0.973 1.087 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.998 0.999 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.944 0.961 jit_kernel_multiply 4 15.4 0.035 0.957 0.035 0.957 make_images_data 4572 15.5 0.047 0.051 0.758 0.935 jit_kernel_transpose 5 15.6 0.785 0.906 0.785 0.906 acc_transpose_blocks_sync 54864 16.5 0.743 0.830 0.743 0.830 hybrid_alltoall_any 4725 16.4 0.057 0.118 0.649 0.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.791 0.793 transfer_pw2rs 487 13.2 0.004 0.004 0.789 0.790 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.676 0.746 mp_alltoall_d11v 2130 13.8 0.649 0.737 0.649 0.737 cp_fm_cholesky_invert 11 10.9 0.693 0.696 0.693 0.696 mp_alltoall_z22v 1201 16.6 0.605 0.677 0.605 0.677 multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.445 0.674 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.758000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.204032E+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 0.008 0.031 36.712 36.714 qs_mol_dyn_low 1 2.0 0.003 0.003 36.548 36.558 qs_forces 11 3.9 0.002 0.002 36.489 36.490 qs_energies 11 4.9 0.001 0.001 34.788 34.795 scf_env_do_scf 11 5.9 0.001 0.001 29.387 29.388 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.012 26.012 dbcsr_multiply_generic 2286 12.5 0.100 0.102 20.543 20.653 velocity_verlet 10 3.0 0.005 0.006 18.269 18.271 qs_scf_new_mos 108 7.5 0.001 0.001 18.066 18.124 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.065 18.123 multiply_cannon 2286 13.5 0.218 0.226 16.955 17.785 ot_scf_mini 108 9.5 0.002 0.003 17.038 17.092 multiply_cannon_loop 2286 14.5 1.547 1.616 16.028 16.732 ot_mini 108 10.5 0.001 0.001 10.589 10.650 multiply_cannon_multrec 27432 15.5 2.478 3.181 9.258 9.922 qs_ot_get_derivative 108 11.5 0.001 0.001 8.726 8.781 dbcsr_mm_accdrv_process 47916 15.9 6.237 7.756 6.679 8.003 rebuild_ks_matrix 119 8.3 0.000 0.000 6.238 6.289 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.237 6.289 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.525 5.571 init_scf_run 11 5.9 0.000 0.002 4.080 4.080 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.080 4.080 qs_ot_get_p 119 10.4 0.001 0.001 3.613 3.689 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.177 3.499 sum_up_and_integrate 119 10.3 0.001 0.001 3.438 3.446 integrate_v_rspace 119 11.3 0.003 0.003 3.427 3.435 init_scf_loop 11 6.9 0.000 0.001 3.355 3.356 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.291 3.321 calculate_rho_elec 119 8.7 0.040 0.046 3.291 3.321 mp_waitall_1 137007 16.6 2.307 2.864 2.307 2.864 calculate_first_density_matrix 1 7.0 0.000 0.000 2.707 2.709 calculate_dm_sparse 119 9.5 0.000 0.000 2.638 2.688 acc_transpose_blocks 27432 15.5 0.120 0.124 2.429 2.547 prepare_preconditioner 11 7.9 0.000 0.000 2.531 2.541 make_preconditioner 11 8.9 0.000 0.000 2.531 2.541 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.137 2.461 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.321 2.350 make_m2s 4572 13.5 0.054 0.056 2.232 2.342 make_images 4572 14.5 0.273 0.331 2.124 2.231 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.035 2.225 apply_single 119 13.6 0.000 0.000 2.035 2.225 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.199 2.210 pw_transfer 1439 11.6 0.064 0.068 1.889 1.925 grid_integrate_task_list 119 12.3 1.821 1.914 1.821 1.914 density_rs2pw 119 9.7 0.004 0.004 1.757 1.876 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.797 1.837 ot_diis_step 108 11.5 0.012 0.012 1.822 1.822 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.799 1.800 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.791 1.792 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.737 1.747 multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 1.172 1.741 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.626 1.640 acc_transpose_blocks_sync 82296 16.5 1.459 1.571 1.459 1.571 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.557 1.565 cp_fm_diag_elpa_base 50 14.0 1.524 1.540 1.555 1.564 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.488 1.530 jit_kernel_multiply 7 16.1 0.378 1.463 0.378 1.463 grid_collocate_task_list 119 9.7 1.248 1.360 1.248 1.360 fft3d_ps 1201 14.6 0.554 0.605 1.316 1.340 mp_sum_l 7287 12.8 0.925 1.323 0.925 1.323 wfi_extrapolate 11 7.9 0.001 0.001 1.321 1.321 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.286 1.307 potential_pw2rs 119 12.3 0.008 0.009 1.251 1.254 cp_fm_upper_to_full 72 14.2 0.809 1.150 0.809 1.150 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.064 1.065 multiply_cannon_metrocomm1 27432 15.5 0.035 0.036 0.355 1.040 dbcsr_complete_redistribute 329 12.2 0.121 0.146 0.764 1.034 transfer_rs2pw 487 10.6 0.004 0.005 0.881 1.010 make_images_data 4572 15.5 0.047 0.050 0.827 0.937 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.801 0.880 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.712 0.861 mp_alltoall_d11v 2130 13.8 0.717 0.836 0.717 0.836 acc_transpose_blocks_kernels 27432 16.5 0.273 0.280 0.822 0.829 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.557 0.821 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.801 0.806 cp_fm_cholesky_invert 11 10.9 0.735 0.738 0.735 0.738 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.714000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=3.098920 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 621.219840E+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 0.009 0.031 27.803 27.805 qs_mol_dyn_low 1 2.0 0.003 0.003 27.631 27.641 qs_forces 11 3.9 0.002 0.002 27.573 27.573 qs_energies 11 4.9 0.001 0.002 25.886 25.888 scf_env_do_scf 11 5.9 0.000 0.001 21.287 21.287 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 18.877 18.878 velocity_verlet 10 3.0 0.002 0.002 14.409 14.412 dbcsr_multiply_generic 2286 12.5 0.094 0.099 12.690 12.764 qs_scf_new_mos 108 7.5 0.001 0.001 11.392 11.416 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.391 11.415 ot_scf_mini 108 9.5 0.002 0.002 10.691 10.716 multiply_cannon 2286 13.5 0.224 0.227 10.239 10.700 multiply_cannon_loop 2286 14.5 0.637 0.667 9.365 9.511 ot_mini 108 10.5 0.001 0.001 6.105 6.134 multiply_cannon_multrec 9144 15.5 1.654 1.850 5.906 6.127 rebuild_ks_matrix 119 8.3 0.000 0.000 5.657 5.676 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 5.657 5.675 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.032 5.049 qs_ot_get_derivative 108 11.5 0.001 0.001 4.829 4.854 dbcsr_mm_accdrv_process 12550 15.8 3.534 4.153 4.143 4.223 sum_up_and_integrate 119 10.3 0.001 0.001 3.366 3.370 integrate_v_rspace 119 11.3 0.003 0.003 3.355 3.359 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.273 3.279 calculate_rho_elec 119 8.7 0.060 0.061 3.272 3.278 init_scf_run 11 5.9 0.000 0.001 3.172 3.172 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.172 3.172 qs_ot_get_p 119 10.4 0.001 0.002 2.738 2.774 init_scf_loop 11 6.9 0.001 0.001 2.391 2.392 calculate_first_density_matrix 1 7.0 0.000 0.000 2.059 2.061 pw_transfer 1439 11.6 0.065 0.067 1.938 1.946 grid_integrate_task_list 119 12.3 1.871 1.911 1.871 1.911 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.845 1.856 make_m2s 4572 13.5 0.034 0.035 1.712 1.836 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.791 1.793 calculate_dm_sparse 119 9.5 0.000 0.000 1.729 1.746 make_images 4572 14.5 0.269 0.300 1.623 1.744 mp_waitall_1 115863 16.7 1.222 1.724 1.222 1.724 density_rs2pw 119 9.7 0.004 0.004 1.652 1.715 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.681 1.704 prepare_preconditioner 11 7.9 0.000 0.000 1.679 1.684 make_preconditioner 11 8.9 0.000 0.000 1.679 1.683 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.573 1.596 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.551 1.551 fft_wrap_pw1pw2_140 487 13.2 0.323 0.332 1.534 1.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.514 1.515 acc_transpose_blocks 9144 15.5 0.041 0.042 1.414 1.462 jit_kernel_multiply 8 15.4 0.570 1.418 0.570 1.418 grid_collocate_task_list 119 9.7 1.295 1.363 1.295 1.363 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.350 1.358 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.305 1.319 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.269 1.276 cp_fm_diag_elpa_base 50 14.0 1.242 1.257 1.267 1.275 fft3d_ps 1201 14.6 0.558 0.571 1.258 1.266 ot_diis_step 108 11.5 0.013 0.013 1.265 1.265 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.211 1.241 apply_single 119 13.6 0.000 0.000 1.211 1.241 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.219 1.219 potential_pw2rs 119 12.3 0.010 0.011 1.180 1.181 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.124 1.128 wfi_extrapolate 11 7.9 0.001 0.001 1.061 1.062 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.923 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.751 0.919 make_images_data 4572 15.5 0.042 0.046 0.725 0.859 cp_fm_cholesky_invert 11 10.9 0.839 0.842 0.839 0.842 mp_alltoall_d11v 2130 13.8 0.774 0.830 0.774 0.830 transfer_rs2pw 487 10.6 0.004 0.005 0.745 0.810 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.803 0.808 acc_transpose_blocks_sync 27432 16.5 0.713 0.760 0.713 0.760 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.746 0.749 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.669 0.717 acc_transpose_blocks_kernels 9144 16.5 0.119 0.122 0.644 0.648 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.321 0.629 transfer_pw2rs 487 13.2 0.004 0.004 0.622 0.623 mp_alltoall_z22v 1201 16.6 0.573 0.609 0.573 0.609 mp_allgather_i34 2286 14.5 0.192 0.584 0.192 0.584 qs_create_task_list 11 7.9 0.000 0.000 0.538 0.563 generate_qs_task_list 11 8.9 0.188 0.210 0.538 0.563 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.805000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=589.636364, yerr=5.897191 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 771.457024E+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 0.012 0.033 42.713 42.714 qs_mol_dyn_low 1 2.0 0.003 0.003 42.488 42.498 qs_forces 11 3.9 0.002 0.002 42.144 42.145 qs_energies 11 4.9 0.001 0.001 40.177 40.180 scf_env_do_scf 11 5.9 0.001 0.001 34.328 34.328 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.615 26.618 velocity_verlet 10 3.0 0.002 0.003 23.911 23.952 dbcsr_multiply_generic 2286 12.5 0.102 0.105 19.368 19.644 qs_scf_new_mos 108 7.5 0.001 0.001 17.392 17.491 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.391 17.490 multiply_cannon 2286 13.5 0.299 0.305 15.450 16.572 ot_scf_mini 108 9.5 0.002 0.002 16.235 16.341 multiply_cannon_loop 2286 14.5 0.865 0.899 14.217 15.350 ot_mini 108 10.5 0.001 0.001 10.037 10.160 multiply_cannon_multrec 9144 15.5 3.471 4.820 9.021 9.278 qs_ot_get_derivative 108 11.5 0.001 0.001 7.984 8.089 init_scf_loop 11 6.9 0.001 0.001 7.686 7.691 rebuild_ks_matrix 119 8.3 0.000 0.000 6.995 7.141 qs_ks_build_kohn_sham_matrix 119 9.3 0.018 0.019 6.994 7.140 dbcsr_mm_accdrv_process 12550 15.8 4.695 6.631 5.417 6.878 prepare_preconditioner 11 7.9 0.000 0.000 6.739 6.752 make_preconditioner 11 8.9 0.000 0.000 6.739 6.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.287 6.628 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.300 6.431 cp_fm_upper_to_full 72 14.2 3.185 4.575 3.185 4.575 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.944 3.967 calculate_rho_elec 119 8.7 0.118 0.121 3.943 3.967 init_scf_run 11 5.9 0.000 0.001 3.776 3.776 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.775 3.775 sum_up_and_integrate 119 10.3 0.001 0.001 3.696 3.702 integrate_v_rspace 119 11.3 0.004 0.004 3.685 3.692 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.038 3.474 mp_waitall_1 94719 16.7 2.334 3.443 2.334 3.443 qs_ot_get_p 119 10.4 0.001 0.001 3.282 3.420 dbcsr_complete_redistribute 329 12.2 0.297 0.304 1.980 2.801 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.236 2.666 apply_single 119 13.6 0.000 0.000 2.236 2.665 pw_transfer 1439 11.6 0.068 0.068 2.541 2.546 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.689 2.502 make_m2s 4572 13.5 0.037 0.038 2.343 2.481 multiply_cannon_metrocomm3 9144 15.5 0.021 0.022 1.373 2.451 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.444 2.449 calculate_dm_sparse 119 9.5 0.000 0.000 2.343 2.365 make_images 4572 14.5 0.352 0.384 2.223 2.362 acc_transpose_blocks 9144 15.5 0.044 0.044 1.980 2.352 calculate_first_density_matrix 1 7.0 0.000 0.000 2.344 2.348 mp_alltoall_i22 627 13.8 1.417 2.284 1.417 2.284 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.446 2.252 grid_integrate_task_list 119 12.3 2.073 2.107 2.073 2.107 fft_wrap_pw1pw2_140 487 13.2 0.575 0.580 2.077 2.083 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.027 2.082 ot_diis_step 108 11.5 0.014 0.014 2.020 2.021 density_rs2pw 119 9.7 0.004 0.004 1.982 2.003 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.944 1.945 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.937 1.940 mp_sum_l 7287 12.8 1.027 1.925 1.027 1.925 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.790 1.790 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.687 1.735 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.584 1.586 fft3d_ps 1201 14.6 0.593 0.604 1.541 1.546 grid_collocate_task_list 119 9.7 1.517 1.535 1.517 1.535 cp_fm_cholesky_invert 11 10.9 1.386 1.389 1.386 1.389 wfi_extrapolate 11 7.9 0.001 0.001 1.368 1.368 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.354 1.365 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.301 1.320 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.100 1.314 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.307 1.307 cp_fm_diag_elpa_base 50 14.0 1.162 1.214 1.305 1.305 jit_kernel_multiply 6 15.6 0.693 1.237 0.693 1.237 potential_pw2rs 119 12.3 0.014 0.014 1.222 1.223 make_images_data 4572 15.5 0.046 0.049 1.034 1.211 acc_transpose_blocks_kernels 9144 16.5 0.121 0.123 0.814 1.184 mp_alltoall_d11v 2130 13.8 1.139 1.168 1.139 1.168 acc_transpose_blocks_sync 27432 16.5 1.106 1.166 1.106 1.166 qs_env_update_s_mstruct 11 6.9 0.014 0.025 1.115 1.146 jit_kernel_transpose 5 15.6 0.693 1.062 0.693 1.062 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.988 1.027 qs_create_task_list 11 7.9 0.000 0.000 0.929 0.943 generate_qs_task_list 11 8.9 0.369 0.388 0.929 0.943 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.904 0.919 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.714000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=723.272727, yerr=12.314743 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 502.542336E+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 2045008. 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 0.007 0.026 81.137 81.138 qs_mol_dyn_low 1 2.0 0.003 0.003 80.891 80.903 qs_forces 11 3.9 0.003 0.003 80.802 80.804 qs_energies 11 4.9 0.001 0.002 77.953 77.972 scf_env_do_scf 11 5.9 0.001 0.001 68.973 68.975 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.535 63.536 dbcsr_multiply_generic 2055 12.4 0.106 0.109 50.890 51.148 qs_scf_new_mos 99 7.5 0.000 0.001 46.617 46.751 qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.616 46.751 ot_scf_mini 99 9.5 0.002 0.002 44.230 44.320 multiply_cannon 2055 13.4 0.183 0.188 42.664 43.515 velocity_verlet 10 3.0 0.001 0.002 42.776 42.777 multiply_cannon_loop 2055 14.4 1.781 1.818 41.730 42.519 ot_mini 99 10.5 0.001 0.001 26.265 26.355 qs_ot_get_derivative 99 11.5 0.001 0.001 19.465 19.553 multiply_cannon_multrec 49320 15.4 11.432 12.210 17.573 18.252 rebuild_ks_matrix 110 8.3 0.000 0.000 14.394 14.512 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.394 14.511 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.622 12.718 mp_waitall_1 220248 16.4 10.653 11.445 10.653 11.445 multiply_cannon_sync_h2d 49320 15.4 9.640 10.345 9.640 10.345 qs_ot_get_p 110 10.4 0.001 0.001 9.483 9.582 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.492 8.070 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.209 7.807 apply_single 110 13.6 0.000 0.000 7.209 7.807 multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.480 7.379 init_scf_run 11 5.9 0.000 0.002 6.951 6.951 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.951 6.951 sum_up_and_integrate 110 10.3 0.001 0.003 6.936 6.951 integrate_v_rspace 110 11.3 0.003 0.003 6.911 6.932 ot_diis_step 99 11.5 0.006 0.006 6.586 6.586 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.383 6.410 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.278 6.407 calculate_rho_elec 110 8.6 0.020 0.024 6.277 6.407 dbcsr_mm_accdrv_process 87628 16.1 3.032 3.123 6.010 6.368 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.550 5.550 init_scf_loop 11 6.9 0.000 0.001 5.411 5.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.294 5.353 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.997 5.018 cp_fm_diag_elpa_base 48 14.0 4.985 5.006 4.995 5.016 mp_sum_l 6594 12.7 3.941 4.715 3.941 4.715 wfi_extrapolate 11 7.9 0.001 0.001 3.994 3.994 make_m2s 4110 13.4 0.061 0.066 3.825 3.935 calculate_dm_sparse 110 9.5 0.001 0.001 3.751 3.865 make_images 4110 14.4 0.176 0.188 3.729 3.843 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.800 3.804 multiply_cannon_metrocomm1 49320 15.4 0.066 0.068 2.381 3.621 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.467 3.496 density_rs2pw 110 9.6 0.004 0.005 3.280 3.448 grid_integrate_task_list 110 12.3 3.259 3.384 3.259 3.384 prepare_preconditioner 11 7.9 0.000 0.000 3.273 3.294 make_preconditioner 11 8.9 0.000 0.000 3.273 3.293 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.175 3.232 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.055 3.102 pw_transfer 1331 11.6 0.055 0.065 3.010 3.090 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.921 3.004 calculate_first_density_matrix 1 7.0 0.000 0.000 2.853 2.863 jit_kernel_multiply 13 15.9 2.701 2.824 2.701 2.824 acc_transpose_blocks 49320 15.4 0.212 0.219 2.554 2.626 fft_wrap_pw1pw2_140 451 13.1 0.390 0.428 2.516 2.599 potential_pw2rs 110 12.3 0.006 0.006 2.539 2.560 mp_alltoall_d11v 2046 13.8 2.074 2.536 2.074 2.536 grid_collocate_task_list 110 9.6 2.160 2.313 2.160 2.313 fft3d_ps 1111 14.6 0.794 0.883 2.216 2.276 mp_waitany 14300 13.8 1.825 2.061 1.825 2.061 transfer_rs2pw 451 10.6 0.005 0.006 1.863 2.037 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.900 1.922 make_images_data 4110 15.4 0.043 0.047 1.740 1.872 hybrid_alltoall_any 4261 16.3 0.084 0.485 1.520 1.836 mp_sum_d 3889 11.9 1.327 1.795 1.327 1.795 cp_fm_cholesky_invert 11 10.9 1.757 1.761 1.757 1.761 transfer_pw2rs 451 13.1 0.006 0.007 1.721 1.731 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.644 1.666 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.138000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=3.277774 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 591.540224E+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 1307704. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.008 0.027 68.806 68.807 qs_mol_dyn_low 1 2.0 0.003 0.003 68.599 68.610 qs_forces 11 3.9 0.003 0.003 68.447 68.447 qs_energies 11 4.9 0.001 0.002 65.136 65.140 scf_env_do_scf 11 5.9 0.000 0.001 56.156 56.160 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.711 48.712 dbcsr_multiply_generic 2055 12.4 0.125 0.129 38.378 38.526 velocity_verlet 10 3.0 0.001 0.002 35.862 35.865 qs_scf_new_mos 99 7.5 0.001 0.001 32.955 33.063 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.954 33.062 multiply_cannon 2055 13.4 0.224 0.243 31.889 32.939 multiply_cannon_loop 2055 14.4 1.160 1.192 30.607 31.529 ot_scf_mini 99 9.5 0.003 0.003 31.291 31.394 ot_mini 99 10.5 0.001 0.001 18.291 18.398 multiply_cannon_multrec 24660 15.4 7.013 8.653 14.180 15.837 rebuild_ks_matrix 110 8.3 0.000 0.000 13.475 13.579 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.474 13.579 qs_ot_get_derivative 99 11.5 0.001 0.001 12.472 12.584 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.855 11.944 mp_waitall_1 176588 16.5 7.670 10.129 7.670 10.129 multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.237 8.052 init_scf_loop 11 6.9 0.000 0.001 7.410 7.411 dbcsr_mm_accdrv_process 52282 16.1 5.548 6.414 6.997 7.403 multiply_cannon_sync_h2d 24660 15.4 6.430 7.330 6.430 7.330 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.500 7.126 apply_single 110 13.6 0.000 0.001 6.500 7.125 init_scf_run 11 5.9 0.000 0.001 6.611 6.612 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.611 6.612 qs_ot_get_p 110 10.4 0.001 0.001 6.323 6.459 sum_up_and_integrate 110 10.3 0.001 0.002 6.297 6.308 integrate_v_rspace 110 11.3 0.003 0.003 6.270 6.281 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.826 5.833 calculate_rho_elec 110 8.6 0.039 0.047 5.825 5.833 ot_diis_step 99 11.5 0.010 0.010 5.771 5.771 prepare_preconditioner 11 7.9 0.000 0.000 5.417 5.437 make_preconditioner 11 8.9 0.000 0.000 5.416 5.437 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.681 5.409 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.995 5.149 make_m2s 4110 13.4 0.057 0.061 4.174 4.659 make_images 4110 14.4 0.408 0.468 4.064 4.544 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.486 4.506 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.024 4.025 pw_transfer 1331 11.6 0.066 0.073 3.480 3.611 calculate_dm_sparse 110 9.5 0.001 0.001 3.504 3.535 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.374 3.506 wfi_extrapolate 11 7.9 0.001 0.001 3.493 3.493 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.467 3.480 cp_fm_diag_elpa_base 48 14.0 3.421 3.434 3.465 3.476 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.248 3.320 grid_integrate_task_list 110 12.3 3.155 3.308 3.155 3.308 density_rs2pw 110 9.6 0.004 0.005 3.074 3.301 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.267 3.268 fft_wrap_pw1pw2_140 451 13.1 0.461 0.475 2.907 3.042 calculate_first_density_matrix 1 7.0 0.000 0.000 3.022 3.024 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.927 2.965 make_images_data 4110 15.4 0.048 0.052 2.287 2.788 hybrid_alltoall_any 4261 16.3 0.106 0.456 2.008 2.761 fft3d_ps 1111 14.6 1.108 1.331 2.468 2.611 acc_transpose_blocks 24660 15.4 0.116 0.119 2.164 2.550 cp_fm_cholesky_invert 11 10.9 2.513 2.519 2.513 2.519 mp_sum_l 6594 12.7 1.672 2.380 1.672 2.380 grid_collocate_task_list 110 9.6 2.168 2.308 2.168 2.308 potential_pw2rs 110 12.3 0.008 0.009 2.182 2.193 mp_alltoall_d11v 2046 13.8 1.753 2.119 1.753 2.119 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.073 2.083 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.963 1.986 jit_kernel_multiply 9 16.3 1.085 1.946 1.085 1.946 qs_energies_init_hamiltonians 11 5.9 0.004 0.008 1.865 1.865 multiply_cannon_metrocomm4 22605 15.4 0.078 0.085 0.766 1.819 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.775 1.788 transfer_rs2pw 451 10.6 0.007 0.008 1.404 1.705 mp_allgather_i34 2055 14.4 0.589 1.616 0.589 1.616 mp_irecv_dv 57340 16.2 0.639 1.597 0.639 1.597 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.492 acc_transpose_blocks_kernels 24660 16.4 0.321 0.331 1.096 1.462 dbcsr_complete_redistribute 325 12.2 0.250 0.328 1.125 1.394 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.807000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.818182, yerr=7.196188 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 673.333248E+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 0.009 0.027 60.218 60.218 qs_mol_dyn_low 1 2.0 0.003 0.003 59.964 59.976 qs_forces 11 3.9 0.003 0.004 59.897 59.897 qs_energies 11 4.9 0.001 0.002 56.665 56.668 scf_env_do_scf 11 5.9 0.000 0.001 48.725 48.725 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.068 40.068 velocity_verlet 10 3.0 0.001 0.002 33.074 33.076 dbcsr_multiply_generic 2055 12.4 0.108 0.113 28.936 29.189 qs_scf_new_mos 99 7.5 0.001 0.001 25.379 25.491 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.378 25.490 ot_scf_mini 99 9.5 0.002 0.003 24.118 24.248 multiply_cannon 2055 13.4 0.214 0.225 22.641 23.866 multiply_cannon_loop 2055 14.4 0.812 0.838 21.452 22.556 ot_mini 99 10.5 0.001 0.001 13.895 14.029 rebuild_ks_matrix 110 8.3 0.000 0.000 12.193 12.337 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.193 12.337 multiply_cannon_multrec 16440 15.4 3.580 4.787 9.756 10.908 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.725 10.856 mp_waitall_1 139946 16.5 7.199 10.508 7.199 10.508 qs_ot_get_derivative 99 11.5 0.001 0.001 9.361 9.494 init_scf_loop 11 6.9 0.000 0.001 8.620 8.621 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.578 7.661 prepare_preconditioner 11 7.9 0.000 0.000 6.867 6.888 make_preconditioner 11 8.9 0.000 0.000 6.867 6.888 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.226 6.566 sum_up_and_integrate 110 10.3 0.001 0.002 6.313 6.330 integrate_v_rspace 110 11.3 0.003 0.003 6.287 6.304 dbcsr_mm_accdrv_process 34862 16.1 5.393 5.719 6.021 6.170 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.787 5.797 calculate_rho_elec 110 8.6 0.059 0.059 5.786 5.796 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.031 5.558 apply_single 110 13.6 0.000 0.000 5.030 5.558 init_scf_run 11 5.9 0.000 0.001 5.530 5.530 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.530 5.530 qs_ot_get_p 110 10.4 0.001 0.001 5.351 5.503 make_m2s 4110 13.4 0.049 0.051 4.198 4.575 ot_diis_step 99 11.5 0.011 0.011 4.504 4.504 make_images 4110 14.4 0.398 0.525 4.082 4.457 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.252 3.881 multiply_cannon_sync_h2d 16440 15.4 3.214 3.823 3.214 3.823 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.729 3.733 pw_transfer 1331 11.6 0.065 0.074 3.607 3.617 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.500 3.514 grid_integrate_task_list 110 12.3 3.191 3.391 3.191 3.391 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.359 3.359 density_rs2pw 110 9.6 0.004 0.005 3.013 3.264 wfi_extrapolate 11 7.9 0.001 0.001 3.074 3.074 fft_wrap_pw1pw2_140 451 13.1 0.579 0.586 3.016 3.033 make_images_data 4110 15.4 0.045 0.050 2.391 2.872 hybrid_alltoall_any 4261 16.3 0.108 0.381 2.198 2.857 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.824 2.838 cp_fm_diag_elpa_base 48 14.0 2.758 2.796 2.823 2.836 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.823 2.825 cp_fm_cholesky_invert 11 10.9 2.710 2.716 2.710 2.716 calculate_dm_sparse 110 9.5 0.001 0.001 2.540 2.571 multiply_cannon_metrocomm4 14385 15.4 0.048 0.053 0.912 2.520 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.461 2.509 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.414 2.489 fft3d_ps 1111 14.6 1.089 1.103 2.443 2.462 mp_irecv_dv 48980 15.7 0.837 2.381 0.837 2.381 grid_collocate_task_list 110 9.6 2.216 2.374 2.216 2.374 calculate_first_density_matrix 1 7.0 0.000 0.000 2.362 2.363 mp_sum_l 6594 12.7 1.471 2.190 1.471 2.190 potential_pw2rs 110 12.3 0.011 0.011 2.149 2.156 mp_alltoall_d11v 2046 13.8 1.862 2.104 1.862 2.104 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.966 1.967 dbcsr_complete_redistribute 325 12.2 0.320 0.354 1.478 1.946 cp_fm_upper_to_full 70 14.2 1.378 1.741 1.378 1.741 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.666 1.683 acc_transpose_blocks 16440 15.4 0.077 0.079 1.589 1.655 cp_fm_cholesky_decompose 22 10.9 1.605 1.618 1.605 1.618 mp_allgather_i34 2055 14.4 0.499 1.606 0.499 1.606 transfer_rs2pw 451 10.6 0.005 0.006 1.289 1.530 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.377 1.493 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.467 1.479 mp_waitany 17072 13.8 1.140 1.445 1.140 1.445 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.954 1.398 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.293 1.302 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.218000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=636.727273, yerr=9.649220 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 737.685504E+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 0.039 0.064 65.407 65.408 qs_mol_dyn_low 1 2.0 0.003 0.004 65.111 65.120 qs_forces 11 3.9 0.003 0.003 65.042 65.043 qs_energies 11 4.9 0.004 0.026 61.658 61.670 scf_env_do_scf 11 5.9 0.001 0.001 53.438 53.440 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 41.893 41.893 velocity_verlet 10 3.0 0.001 0.002 37.011 37.013 dbcsr_multiply_generic 2055 12.4 0.114 0.121 30.550 30.773 qs_scf_new_mos 99 7.5 0.001 0.001 27.464 27.569 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.463 27.569 ot_scf_mini 99 9.5 0.003 0.003 25.777 25.877 multiply_cannon 2055 13.4 0.238 0.254 23.514 24.805 multiply_cannon_loop 2055 14.4 1.430 1.479 22.168 22.876 ot_mini 99 10.5 0.001 0.001 14.882 15.002 multiply_cannon_multrec 24660 15.4 4.095 6.720 12.992 14.081 rebuild_ks_matrix 110 8.3 0.000 0.000 11.830 11.936 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 11.830 11.935 init_scf_loop 11 6.9 0.001 0.004 11.505 11.506 qs_ot_get_derivative 99 11.5 0.001 0.001 10.695 10.801 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.447 10.538 prepare_preconditioner 11 7.9 0.000 0.001 9.786 9.801 make_preconditioner 11 8.9 0.000 0.001 9.786 9.801 dbcsr_mm_accdrv_process 52304 16.0 7.640 9.015 8.739 9.654 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.017 9.472 sum_up_and_integrate 110 10.3 0.001 0.002 6.178 6.192 integrate_v_rspace 110 11.3 0.003 0.003 6.152 6.166 qs_ot_get_p 110 10.4 0.001 0.001 5.797 5.941 mp_waitall_1 121746 16.5 4.160 5.875 4.160 5.875 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.771 5.779 calculate_rho_elec 110 8.6 0.078 0.081 5.771 5.779 make_m2s 4110 13.4 0.060 0.061 5.386 5.661 make_images 4110 14.4 0.578 0.699 5.245 5.515 init_scf_run 11 5.9 0.000 0.001 5.438 5.438 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.438 5.438 cp_fm_upper_to_full 70 14.2 3.376 4.882 3.376 4.882 ot_diis_step 99 11.5 0.011 0.011 4.148 4.148 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.065 4.128 apply_single 110 13.6 0.000 0.000 4.065 4.128 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.946 3.964 dbcsr_complete_redistribute 325 12.2 0.420 0.471 2.628 3.771 pw_transfer 1331 11.6 0.065 0.073 3.608 3.643 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.497 3.539 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.501 3.539 grid_integrate_task_list 110 12.3 3.296 3.446 3.296 3.446 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.363 3.422 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.384 3.385 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.119 3.245 density_rs2pw 110 9.6 0.004 0.004 2.906 3.086 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.378 3.052 fft_wrap_pw1pw2_140 451 13.1 0.609 0.631 3.011 3.048 calculate_dm_sparse 110 9.5 0.001 0.001 2.979 3.010 wfi_extrapolate 11 7.9 0.001 0.001 2.976 2.976 make_images_data 4110 15.4 0.048 0.053 2.655 2.962 hybrid_alltoall_any 4261 16.3 0.122 0.457 2.284 2.899 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.759 2.863 mp_alltoall_i22 605 13.7 1.648 2.858 1.648 2.858 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.842 2.853 cp_fm_diag_elpa_base 48 14.0 2.694 2.756 2.840 2.852 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.772 2.773 cp_fm_cholesky_invert 11 10.9 2.642 2.650 2.642 2.650 acc_transpose_blocks 24660 15.4 0.114 0.118 2.446 2.567 multiply_cannon_sync_h2d 24660 15.4 2.379 2.490 2.379 2.490 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.408 2.456 grid_collocate_task_list 110 9.6 2.265 2.438 2.265 2.438 fft3d_ps 1111 14.6 1.084 1.112 2.384 2.399 calculate_first_density_matrix 1 7.0 0.000 0.002 2.366 2.368 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.257 2.258 potential_pw2rs 110 12.3 0.012 0.013 2.001 2.007 mp_alltoall_d11v 2046 13.8 1.736 1.904 1.736 1.904 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.805 1.839 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.616 1.714 cp_fm_cholesky_decompose 22 10.9 1.604 1.656 1.604 1.656 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.638 mp_sum_l 6594 12.7 0.976 1.591 0.976 1.591 acc_transpose_blocks_sync 73980 16.4 1.440 1.559 1.440 1.559 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.552 mp_allgather_i34 2055 14.4 0.430 1.527 0.430 1.527 jit_kernel_multiply 8 15.7 0.752 1.435 0.752 1.435 multiply_cannon_metrocomm4 20550 15.4 0.062 0.064 0.845 1.427 transfer_rs2pw 451 10.6 0.005 0.006 1.194 1.412 mp_irecv_dv 62702 16.1 0.741 1.347 0.741 1.347 mp_waitany 13376 13.8 1.049 1.315 1.049 1.315 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.408000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.727273, yerr=8.180808 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 877.916160E+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 0.026 0.049 54.831 54.835 qs_mol_dyn_low 1 2.0 0.003 0.003 54.566 54.593 qs_forces 11 3.9 0.003 0.003 54.501 54.502 qs_energies 11 4.9 0.001 0.001 50.868 50.872 scf_env_do_scf 11 5.9 0.000 0.001 42.636 42.637 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.017 35.017 velocity_verlet 10 3.0 0.002 0.002 30.886 30.889 dbcsr_multiply_generic 2055 12.4 0.105 0.108 23.253 23.383 qs_scf_new_mos 99 7.5 0.001 0.001 20.642 20.698 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.642 20.697 ot_scf_mini 99 9.5 0.002 0.002 19.400 19.447 multiply_cannon 2055 13.4 0.236 0.244 17.767 19.069 multiply_cannon_loop 2055 14.4 0.598 0.618 16.529 16.783 rebuild_ks_matrix 110 8.3 0.000 0.000 11.503 11.551 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.502 11.551 ot_mini 99 10.5 0.001 0.001 10.792 10.835 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.228 10.271 multiply_cannon_multrec 8220 15.4 3.238 4.503 7.686 8.741 init_scf_loop 11 6.9 0.000 0.001 7.573 7.574 mp_waitall_1 103326 16.6 5.863 7.491 5.863 7.491 qs_ot_get_derivative 99 11.5 0.001 0.001 7.053 7.100 sum_up_and_integrate 110 10.3 0.001 0.002 6.141 6.156 integrate_v_rspace 110 11.3 0.003 0.003 6.114 6.129 prepare_preconditioner 11 7.9 0.000 0.000 5.945 5.950 make_preconditioner 11 8.9 0.000 0.000 5.945 5.950 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.887 5.902 calculate_rho_elec 110 8.6 0.114 0.115 5.887 5.902 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.519 5.591 dbcsr_mm_accdrv_process 17442 15.9 3.119 4.266 4.309 5.305 init_scf_run 11 5.9 0.000 0.001 5.118 5.118 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.118 5.118 qs_ot_get_p 110 10.4 0.001 0.001 4.658 4.712 multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.096 4.514 make_m2s 4110 13.4 0.038 0.039 4.159 4.409 make_images 4110 14.4 0.649 0.711 4.029 4.275 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.776 3.812 apply_single 110 13.6 0.000 0.000 3.775 3.812 pw_transfer 1331 11.6 0.066 0.072 3.785 3.804 ot_diis_step 99 11.5 0.012 0.012 3.718 3.718 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.677 3.699 grid_integrate_task_list 110 12.3 3.385 3.506 3.385 3.506 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.312 3.316 fft_wrap_pw1pw2_140 451 13.1 0.777 0.788 3.189 3.219 density_rs2pw 110 9.6 0.004 0.004 2.883 3.123 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.975 2.975 cp_fm_cholesky_invert 11 10.9 2.845 2.849 2.845 2.849 wfi_extrapolate 11 7.9 0.001 0.001 2.691 2.691 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.660 2.661 hybrid_alltoall_any 4261 16.3 0.200 0.853 2.221 2.631 make_images_data 4110 15.4 0.040 0.047 2.216 2.534 grid_collocate_task_list 110 9.6 2.363 2.529 2.363 2.529 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.503 2.504 calculate_dm_sparse 110 9.5 0.001 0.001 2.465 2.500 multiply_cannon_sync_h2d 8220 15.4 2.360 2.470 2.360 2.470 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.421 2.428 cp_fm_diag_elpa_base 48 14.0 2.366 2.388 2.419 2.427 fft3d_ps 1111 14.6 1.134 1.166 2.344 2.358 calculate_first_density_matrix 1 7.0 0.000 0.000 2.331 2.332 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.126 2.146 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.034 2.075 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 1.999 potential_pw2rs 110 12.3 0.015 0.016 1.939 1.943 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.893 1.915 mp_alltoall_d11v 2046 13.8 1.687 1.861 1.687 1.861 cp_fm_cholesky_decompose 22 10.9 1.647 1.671 1.647 1.671 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.603 1.609 qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.487 1.601 dbcsr_complete_redistribute 325 12.2 0.577 0.611 1.456 1.536 mp_allgather_i34 2055 14.4 0.407 1.467 0.407 1.467 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.427 1.436 acc_transpose_blocks 8220 15.4 0.039 0.040 1.363 1.400 transfer_rs2pw 451 10.6 0.005 0.005 1.104 1.357 mp_waitany 9240 13.8 1.049 1.309 1.049 1.309 qs_create_task_list 11 7.9 0.000 0.000 1.208 1.305 generate_qs_task_list 11 8.9 0.372 0.442 1.208 1.305 multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.478 1.276 jit_kernel_multiply 7 15.6 0.872 1.263 0.872 1.263 mp_irecv_dv 24056 15.7 0.452 1.237 0.452 1.237 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.196 1.225 multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.734 1.101 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.835000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=822.545455, yerr=15.973635 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 1.398931E+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 0.013 0.032 86.668 86.669 qs_mol_dyn_low 1 2.0 0.003 0.003 86.375 86.385 qs_forces 11 3.9 0.003 0.003 86.304 86.304 qs_energies 11 4.9 0.001 0.001 82.240 82.242 scf_env_do_scf 11 5.9 0.001 0.001 72.291 72.291 velocity_verlet 10 3.0 0.002 0.002 55.559 55.566 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.008 44.009 dbcsr_multiply_generic 2055 12.4 0.119 0.125 29.587 29.766 init_scf_loop 11 6.9 0.001 0.001 28.211 28.213 qs_scf_new_mos 99 7.5 0.001 0.001 26.871 26.962 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.870 26.962 prepare_preconditioner 11 7.9 0.000 0.000 26.220 26.235 make_preconditioner 11 8.9 0.000 0.000 26.220 26.235 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.388 25.692 ot_scf_mini 99 9.5 0.002 0.002 25.070 25.154 multiply_cannon 2055 13.4 0.330 0.354 22.426 23.059 multiply_cannon_loop 2055 14.4 0.827 0.840 20.605 21.051 cp_fm_upper_to_full 70 14.2 12.756 18.320 12.756 18.320 ot_mini 99 10.5 0.001 0.001 14.222 14.305 rebuild_ks_matrix 110 8.3 0.000 0.001 13.511 13.610 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.510 13.610 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.263 12.352 dbcsr_complete_redistribute 325 12.2 1.028 1.057 7.394 10.586 multiply_cannon_multrec 8220 15.4 4.045 4.228 9.704 9.811 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.387 9.580 qs_ot_get_derivative 99 11.5 0.001 0.001 9.450 9.531 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.817 8.984 mp_alltoall_i22 605 13.7 5.465 8.678 5.465 8.678 mp_waitall_1 84994 16.7 7.525 8.560 7.525 8.560 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.002 7.038 calculate_rho_elec 110 8.6 0.224 0.225 7.001 7.037 sum_up_and_integrate 110 10.3 0.002 0.002 6.679 6.694 integrate_v_rspace 110 11.3 0.004 0.004 6.651 6.665 make_m2s 4110 13.4 0.043 0.044 5.343 5.877 dbcsr_mm_accdrv_process 11614 15.7 3.797 4.465 5.513 5.728 make_images 4110 14.4 0.884 0.937 5.155 5.689 init_scf_run 11 5.9 0.000 0.001 5.673 5.673 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.673 5.673 qs_ot_get_p 110 10.4 0.002 0.002 5.566 5.664 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.869 5.400 apply_single 110 13.6 0.000 0.000 4.869 5.400 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.870 5.196 cp_fm_cholesky_invert 11 10.9 5.171 5.176 5.171 5.176 pw_transfer 1331 11.6 0.074 0.074 4.856 4.867 ot_diis_step 99 11.5 0.015 0.016 4.756 4.756 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.739 4.749 fft_wrap_pw1pw2_140 451 13.1 1.282 1.287 4.147 4.159 qs_ot_p2m_diag 48 11.0 0.151 0.155 3.954 3.962 grid_integrate_task_list 110 12.3 3.673 3.726 3.673 3.726 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.668 3.669 hybrid_alltoall_any 4261 16.3 0.262 0.567 2.837 3.569 density_rs2pw 110 9.6 0.004 0.004 3.467 3.482 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.998 3.473 make_images_data 4110 15.4 0.045 0.048 2.822 3.464 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.439 3.439 wfi_extrapolate 11 7.9 0.001 0.001 3.311 3.311 calculate_dm_sparse 110 9.5 0.001 0.001 3.168 3.193 multiply_cannon_sync_h2d 8220 15.4 3.115 3.138 3.115 3.138 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.896 2.901 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.856 2.856 cp_fm_diag_elpa_base 48 14.0 2.312 2.514 2.855 2.855 fft3d_ps 1111 14.6 1.292 1.301 2.790 2.796 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.650 2.696 grid_collocate_task_list 110 9.6 2.666 2.684 2.666 2.684 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.368 2.401 calculate_first_density_matrix 1 7.0 0.000 0.000 2.248 2.249 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.191 2.249 potential_pw2rs 110 12.3 0.021 0.021 2.218 2.226 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.068 2.161 mp_alltoall_d11v 2046 13.8 2.029 2.071 2.029 2.071 cp_fm_cholesky_decompose 22 10.9 1.934 1.951 1.934 1.951 qs_create_task_list 11 7.9 0.000 0.000 1.891 1.937 generate_qs_task_list 11 8.9 0.734 0.788 1.891 1.937 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.847 1.857 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.769 1.828 acc_transpose_blocks 8220 15.4 0.041 0.041 1.728 1.749 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.669000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1271.272727, yerr=48.764911 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.755328E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 2529110. 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 0.011 0.030 206.672 206.673 qs_mol_dyn_low 1 2.0 0.003 0.003 206.242 206.258 qs_forces 11 3.9 0.005 0.005 206.156 206.157 qs_energies 11 4.9 0.002 0.002 200.541 200.569 scf_env_do_scf 11 5.9 0.001 0.002 184.082 184.085 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 163.615 163.616 dbcsr_multiply_generic 2507 12.6 0.180 0.184 125.670 126.220 qs_scf_new_mos 117 7.6 0.001 0.001 124.213 124.525 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.212 124.524 velocity_verlet 10 3.0 0.001 0.002 123.996 123.997 ot_scf_mini 117 9.6 0.003 0.003 117.459 117.725 multiply_cannon 2507 13.6 0.239 0.247 101.590 102.956 multiply_cannon_loop 2507 14.6 2.384 2.437 99.428 100.795 ot_mini 117 10.6 0.001 0.001 66.197 66.495 multiply_cannon_multrec 60168 15.6 31.875 34.547 41.609 43.529 qs_ot_get_derivative 117 11.6 0.001 0.001 41.396 41.699 rebuild_ks_matrix 128 8.3 0.001 0.001 33.526 33.826 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.016 33.525 33.825 mp_waitall_1 267128 16.5 28.798 31.648 28.798 31.648 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.099 30.375 qs_ot_get_p 128 10.4 0.001 0.001 28.957 29.269 multiply_cannon_sync_h2d 60168 15.6 26.363 27.874 26.363 27.874 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.338 25.039 apply_single 128 13.6 0.001 0.001 24.337 25.039 ot_diis_step 117 11.6 0.008 0.008 24.550 24.551 qs_ot_p2m_diag 83 11.4 0.079 0.092 22.423 22.499 init_scf_loop 11 6.9 0.000 0.001 20.392 20.393 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.787 19.992 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.634 19.635 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 16.244 18.430 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.685 16.714 cp_fm_diag_elpa_base 83 14.4 16.619 16.648 16.681 16.708 prepare_preconditioner 11 7.9 0.000 0.000 15.813 15.848 make_preconditioner 11 8.9 0.000 0.000 15.813 15.848 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.050 15.211 make_m2s 5014 13.6 0.106 0.113 13.686 14.015 sum_up_and_integrate 128 10.3 0.002 0.004 13.976 13.992 integrate_v_rspace 128 11.3 0.004 0.004 13.917 13.937 make_images 5014 14.6 0.396 0.416 13.502 13.845 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.180 13.385 calculate_rho_elec 128 8.7 0.045 0.064 13.180 13.385 init_scf_run 11 5.9 0.000 0.002 12.319 12.319 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.319 12.319 mp_sum_l 7950 12.9 9.138 10.427 9.138 10.427 dbcsr_mm_accdrv_process 124484 16.2 4.691 4.855 9.308 9.824 wfi_extrapolate 11 7.9 0.001 0.001 9.062 9.062 cp_fm_cholesky_invert 11 10.9 9.026 9.034 9.026 9.034 calculate_dm_sparse 128 9.5 0.001 0.001 8.577 8.663 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.275 8.451 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.182 8.269 pw_transfer 1547 11.6 0.074 0.086 7.592 7.767 make_images_data 5014 15.6 0.066 0.071 6.709 7.676 multiply_cannon_metrocomm1 60168 15.6 0.094 0.098 6.124 7.659 density_rs2pw 128 9.7 0.006 0.007 6.787 7.579 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.391 7.569 grid_integrate_task_list 128 12.3 7.066 7.435 7.066 7.435 hybrid_alltoall_any 5200 16.5 0.295 2.268 5.880 7.090 fft_wrap_pw1pw2_140 523 13.2 1.127 1.171 6.491 6.666 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.623 6.633 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.737 5.835 fft3d_ps 1291 14.7 2.192 2.840 5.397 5.717 mp_alltoall_d11v 2415 14.1 4.323 5.391 4.323 5.391 grid_collocate_task_list 128 9.7 4.848 5.307 4.848 5.307 cp_fm_cholesky_decompose 22 10.9 4.608 4.620 4.608 4.620 potential_pw2rs 128 12.3 0.009 0.010 4.489 4.507 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.673000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.545455, yerr=6.169774 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 840.802304E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132588E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702167E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473828901424 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57636. MP_Allreduce 11185 956. MP_Sync 88 MP_Alltoall 1983 6386293. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.030 188.192 188.193 qs_mol_dyn_low 1 2.0 0.003 0.003 187.802 187.817 qs_forces 11 3.9 0.004 0.005 187.719 187.720 qs_energies 11 4.9 0.021 0.071 180.998 181.012 scf_env_do_scf 11 5.9 0.001 0.001 164.777 164.786 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 132.410 132.412 velocity_verlet 10 3.0 0.001 0.002 118.913 118.915 dbcsr_multiply_generic 2529 12.6 0.191 0.197 97.097 98.473 qs_scf_new_mos 118 7.6 0.001 0.001 93.959 94.527 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.959 94.527 ot_scf_mini 118 9.6 0.004 0.004 89.133 89.802 multiply_cannon 2529 13.6 0.508 0.570 77.093 81.299 multiply_cannon_loop 2529 14.6 1.581 1.647 74.179 77.002 ot_mini 118 10.6 0.001 0.001 50.333 50.917 mp_waitall_1 216598 16.6 24.009 37.660 24.009 37.660 multiply_cannon_multrec 30348 15.6 21.017 25.562 31.667 36.526 rebuild_ks_matrix 129 8.3 0.001 0.001 32.155 32.834 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 32.155 32.834 init_scf_loop 11 6.9 0.000 0.001 32.280 32.281 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.934 29.557 multiply_cannon_metrocomm3 30348 15.6 0.096 0.103 15.754 29.170 qs_ot_get_derivative 118 11.6 0.001 0.002 28.107 28.779 prepare_preconditioner 11 7.9 0.000 0.000 28.022 28.099 make_preconditioner 11 8.9 0.000 0.000 28.022 28.099 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.715 27.256 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.290 23.564 apply_single 129 13.6 0.001 0.001 22.290 23.564 ot_diis_step 118 11.6 0.015 0.015 22.054 22.056 qs_ot_get_p 129 10.4 0.001 0.002 20.920 21.561 multiply_cannon_sync_h2d 30348 15.6 18.005 20.315 18.005 20.315 cp_fm_cholesky_invert 11 10.9 16.420 16.432 16.420 16.432 qs_ot_p2m_diag 84 11.4 0.191 0.219 16.082 16.118 make_m2s 5058 13.6 0.091 0.098 14.083 15.265 make_images 5058 14.6 1.183 1.388 13.866 15.048 cp_dbcsr_syevd 84 12.4 0.006 0.006 14.868 14.868 sum_up_and_integrate 129 10.3 0.002 0.004 13.968 13.999 integrate_v_rspace 129 11.3 0.003 0.004 13.908 13.943 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.334 13.360 calculate_rho_elec 129 8.7 0.088 0.104 13.333 13.359 cp_fm_diag_elpa 84 13.4 0.000 0.000 11.673 11.709 cp_fm_diag_elpa_base 84 14.4 11.418 11.506 11.667 11.699 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.204 11.694 init_scf_run 11 5.9 0.001 0.018 11.355 11.356 scf_env_initial_rho_setup 11 6.9 0.008 0.017 11.354 11.356 multiply_cannon_metrocomm4 27819 15.6 0.106 0.122 3.943 10.959 dbcsr_mm_accdrv_process 62758 16.2 5.479 6.086 10.092 10.682 mp_irecv_dv 70084 16.3 3.737 10.549 3.737 10.549 make_images_data 5058 15.6 0.067 0.076 8.299 9.808 hybrid_alltoall_any 5245 16.5 0.353 1.558 7.067 9.179 pw_transfer 1559 11.6 0.085 0.099 8.549 8.611 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.324 8.391 wfi_extrapolate 11 7.9 0.001 0.001 8.243 8.243 grid_integrate_task_list 129 12.3 7.229 7.629 7.229 7.629 fft_wrap_pw1pw2_140 527 13.2 1.224 1.251 7.402 7.492 density_rs2pw 129 9.7 0.006 0.007 7.012 7.379 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.205 6.955 cp_fm_cholesky_decompose 22 10.9 6.741 6.811 6.741 6.811 calculate_dm_sparse 129 9.5 0.001 0.001 6.478 6.622 mp_sum_l 8016 12.9 4.104 6.025 4.104 6.025 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.995 6.003 fft3d_ps 1301 14.7 2.863 3.043 5.862 5.916 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.397 5.474 grid_collocate_task_list 129 9.7 5.053 5.446 5.053 5.446 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.123 5.288 mp_alltoall_d11v 2429 14.1 4.087 4.586 4.087 4.586 potential_pw2rs 129 12.3 0.015 0.017 4.412 4.433 mp_allgather_i34 2529 14.6 1.417 4.421 1.417 4.421 mp_sum_d 4509 12.1 2.684 4.210 2.684 4.210 dbcsr_complete_redistribute 397 12.7 0.772 0.849 3.095 3.940 dbcsr_dot_sd 1331 12.0 0.759 0.837 2.507 3.796 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.193000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.636364, yerr=4.006194 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 956.006400E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4005 58164. MP_Allreduce 11090 999. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 172.236 172.238 qs_mol_dyn_low 1 2.0 0.003 0.003 171.706 171.721 qs_forces 11 3.9 0.004 0.005 171.623 171.624 qs_energies 11 4.9 0.001 0.002 165.136 165.145 scf_env_do_scf 11 5.9 0.001 0.001 149.458 149.459 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.915 114.916 velocity_verlet 10 3.0 0.002 0.002 110.029 110.031 dbcsr_multiply_generic 2485 12.5 0.179 0.183 80.809 81.933 qs_scf_new_mos 116 7.6 0.001 0.001 78.563 78.925 qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.562 78.924 ot_scf_mini 116 9.6 0.003 0.004 74.404 74.792 multiply_cannon 2485 13.5 0.505 0.527 61.650 66.018 multiply_cannon_loop 2485 14.5 1.119 1.185 58.930 61.394 ot_mini 116 10.6 0.001 0.001 41.834 42.198 init_scf_loop 11 6.9 0.000 0.001 34.447 34.448 mp_waitall_1 169034 16.6 24.230 33.476 24.230 33.476 prepare_preconditioner 11 7.9 0.000 0.000 30.503 30.545 make_preconditioner 11 8.9 0.000 0.000 30.502 30.544 rebuild_ks_matrix 127 8.3 0.001 0.001 29.678 30.152 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 29.678 30.151 make_full_inverse_cholesky 11 9.9 0.000 0.000 28.094 29.546 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.727 27.162 multiply_cannon_multrec 19880 15.5 12.897 15.983 22.401 25.535 multiply_cannon_metrocomm3 19880 15.5 0.061 0.064 15.272 24.444 qs_ot_get_derivative 116 11.6 0.001 0.002 22.336 22.733 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.650 20.641 apply_single 127 13.6 0.001 0.001 19.649 20.641 ot_diis_step 116 11.6 0.018 0.018 19.390 19.391 qs_ot_get_p 127 10.4 0.001 0.002 18.135 18.607 multiply_cannon_sync_h2d 19880 15.5 13.499 15.087 13.499 15.087 make_m2s 4970 13.5 0.079 0.086 14.291 15.015 make_images 4970 14.5 1.143 1.225 14.058 14.781 cp_fm_cholesky_invert 11 10.9 14.209 14.217 14.209 14.217 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.033 14.041 sum_up_and_integrate 127 10.3 0.002 0.003 13.724 13.750 integrate_v_rspace 127 11.3 0.003 0.004 13.664 13.690 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.286 13.322 calculate_rho_elec 127 8.7 0.129 0.143 13.285 13.321 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.001 13.001 init_scf_run 11 5.9 0.000 0.001 10.648 10.650 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.648 10.650 cp_fm_diag_elpa 82 13.4 0.000 0.000 9.888 9.908 cp_fm_diag_elpa_base 82 14.4 9.487 9.627 9.885 9.905 make_images_data 4970 15.5 0.061 0.072 8.524 9.638 multiply_cannon_metrocomm4 17395 15.5 0.066 0.074 3.471 9.517 mp_irecv_dv 49801 16.2 3.344 9.252 3.344 9.252 hybrid_alltoall_any 5155 16.4 0.446 2.025 7.277 9.148 dbcsr_mm_accdrv_process 41158 16.2 5.776 6.068 8.968 9.082 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.740 9.005 pw_transfer 1535 11.6 0.084 0.100 8.511 8.618 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.290 8.402 grid_integrate_task_list 127 12.3 7.271 7.744 7.271 7.744 fft_wrap_pw1pw2_140 519 13.2 1.303 1.331 7.390 7.520 wfi_extrapolate 11 7.9 0.001 0.001 7.379 7.379 density_rs2pw 127 9.7 0.006 0.006 6.744 7.236 cp_fm_upper_to_full 104 14.8 5.685 7.201 5.685 7.201 cp_fm_cholesky_decompose 22 10.9 7.128 7.155 7.128 7.155 dbcsr_complete_redistribute 393 12.7 1.213 1.268 4.645 6.393 calculate_dm_sparse 127 9.5 0.001 0.001 5.871 5.950 fft3d_ps 1281 14.7 2.742 2.965 5.675 5.778 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.592 5.597 grid_collocate_task_list 127 9.7 5.115 5.545 5.115 5.545 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.498 5.243 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.502 5.178 mp_alltoall_d11v 2401 14.1 4.186 4.828 4.186 4.828 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.642 4.802 mp_sum_l 7884 12.9 3.043 4.364 3.043 4.364 potential_pw2rs 127 12.3 0.020 0.022 4.256 4.263 mp_allgather_i34 2485 14.5 1.221 4.245 1.221 4.245 transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.389 4.115 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.925 3.946 mp_alltoall_i22 712 14.1 1.923 3.838 1.923 3.838 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 3.773 3.773 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.443 3.481 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=172.238000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=907.909091, yerr=9.958592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.173578E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379345520 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58348. MP_Allreduce 11057 1083. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.032 186.177 186.178 qs_mol_dyn_low 1 2.0 0.003 0.003 185.721 185.826 qs_forces 11 3.9 0.004 0.004 185.605 185.612 qs_energies 11 4.9 0.002 0.002 178.544 178.555 scf_env_do_scf 11 5.9 0.001 0.001 161.985 161.999 velocity_verlet 10 3.0 0.003 0.003 123.657 123.660 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 116.015 116.017 dbcsr_multiply_generic 2507 12.6 0.187 0.194 80.181 80.924 qs_scf_new_mos 117 7.6 0.001 0.001 80.097 80.441 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.097 80.440 ot_scf_mini 117 9.6 0.003 0.004 75.523 75.885 multiply_cannon 2507 13.6 0.552 0.585 55.867 58.663 multiply_cannon_loop 2507 14.6 1.858 1.946 52.146 54.061 init_scf_loop 11 6.9 0.000 0.001 45.846 45.847 ot_mini 117 10.6 0.001 0.001 42.764 43.130 prepare_preconditioner 11 7.9 0.000 0.000 41.736 41.758 make_preconditioner 11 8.9 0.000 0.000 41.736 41.758 make_full_inverse_cholesky 11 9.9 0.011 0.021 35.406 40.370 multiply_cannon_multrec 30084 15.6 13.586 18.909 26.479 31.547 rebuild_ks_matrix 128 8.3 0.001 0.001 29.089 29.399 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.089 29.398 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.261 26.543 mp_waitall_1 147882 16.7 16.847 26.153 16.847 26.153 qs_ot_get_derivative 117 11.6 0.001 0.002 23.136 23.499 make_m2s 5014 13.6 0.096 0.102 19.949 21.056 make_images 5014 14.6 1.946 2.273 19.638 20.744 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.105 19.609 apply_single 128 13.6 0.001 0.001 19.105 19.608 ot_diis_step 117 11.6 0.017 0.018 19.490 19.491 qs_ot_get_p 128 10.4 0.001 0.002 18.962 19.367 cp_fm_upper_to_full 105 14.8 11.423 16.793 11.423 16.793 cp_fm_cholesky_invert 11 10.9 15.853 15.861 15.853 15.861 multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.423 15.061 qs_ot_p2m_diag 83 11.4 0.343 0.390 14.864 14.915 sum_up_and_integrate 128 10.3 0.002 0.003 13.916 13.941 integrate_v_rspace 128 11.3 0.003 0.005 13.856 13.882 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.597 13.643 calculate_rho_elec 128 8.7 0.173 0.189 13.596 13.642 cp_dbcsr_syevd 83 12.4 0.005 0.006 13.463 13.465 dbcsr_mm_accdrv_process 62264 16.2 8.478 9.181 12.463 12.973 dbcsr_complete_redistribute 395 12.7 1.507 1.631 9.026 12.773 make_images_data 5014 15.6 0.066 0.071 10.624 12.524 hybrid_alltoall_any 5200 16.5 0.527 2.194 9.670 11.545 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.660 11.338 multiply_cannon_sync_h2d 30084 15.6 10.458 11.234 10.458 11.234 init_scf_run 11 5.9 0.000 0.002 10.652 10.653 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.652 10.653 cp_fm_diag_elpa 83 13.4 0.000 0.000 10.274 10.285 cp_fm_diag_elpa_base 83 14.4 9.311 9.638 10.267 10.277 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.705 9.966 transfer_fm_to_dbcsr 11 9.9 0.001 0.007 6.308 9.897 mp_alltoall_i22 716 14.1 5.553 9.288 5.553 9.288 pw_transfer 1547 11.6 0.085 0.101 8.866 8.948 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.641 8.730 fft_wrap_pw1pw2_140 523 13.2 1.446 1.471 7.726 7.823 grid_integrate_task_list 128 12.3 7.549 7.805 7.549 7.805 wfi_extrapolate 11 7.9 0.001 0.001 7.607 7.607 cp_fm_cholesky_decompose 22 10.9 7.371 7.470 7.371 7.470 multiply_cannon_metrocomm4 25070 15.6 0.084 0.094 2.826 7.299 density_rs2pw 128 9.7 0.006 0.006 6.640 7.115 mp_irecv_dv 76098 16.2 2.671 7.021 2.671 7.021 calculate_dm_sparse 128 9.5 0.001 0.001 6.262 6.340 fft3d_ps 1291 14.7 2.839 2.907 5.822 5.879 grid_collocate_task_list 128 9.7 5.289 5.716 5.289 5.716 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.442 5.472 mp_alltoall_d11v 2415 14.1 4.897 5.467 4.897 5.467 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.444 4.548 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.365 4.446 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.415 4.415 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.263 4.333 potential_pw2rs 128 12.3 0.024 0.024 4.196 4.203 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.178000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.363636, yerr=24.849630 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 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 5.820057E+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 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.567597E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3989 58388. MP_Allreduce 11050 1168. MP_Sync 86 MP_Alltoall 1700 18828174. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 167.358 167.361 qs_mol_dyn_low 1 2.0 0.003 0.003 166.517 166.958 qs_forces 11 3.9 0.004 0.004 166.236 166.241 qs_energies 11 4.9 0.002 0.002 158.808 158.817 scf_env_do_scf 11 5.9 0.001 0.001 141.682 141.698 velocity_verlet 10 3.0 0.002 0.002 109.379 109.394 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 106.726 106.728 dbcsr_multiply_generic 2485 12.5 0.181 0.191 71.596 72.091 qs_scf_new_mos 116 7.6 0.001 0.001 70.621 70.732 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.620 70.732 ot_scf_mini 116 9.6 0.003 0.004 66.251 66.357 multiply_cannon 2485 13.5 0.555 0.579 53.026 56.212 multiply_cannon_loop 2485 14.5 0.798 0.828 50.064 51.071 ot_mini 116 10.6 0.001 0.001 37.324 37.428 init_scf_loop 11 6.9 0.001 0.002 34.807 34.808 mp_waitall_1 124680 16.7 24.843 31.651 24.843 31.651 prepare_preconditioner 11 7.9 0.000 0.000 30.981 31.017 make_preconditioner 11 8.9 0.000 0.000 30.981 31.017 make_full_inverse_cholesky 11 9.9 0.012 0.026 28.911 29.170 rebuild_ks_matrix 127 8.3 0.001 0.001 28.632 28.756 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.632 28.755 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.082 26.191 multiply_cannon_multrec 9940 15.5 10.216 14.731 17.754 22.309 qs_ot_get_derivative 116 11.6 0.001 0.002 20.267 20.375 multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.891 20.330 cp_fm_cholesky_invert 11 10.9 17.670 17.675 17.670 17.675 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.129 17.319 apply_single 127 13.6 0.001 0.001 17.128 17.318 ot_diis_step 116 11.6 0.020 0.022 16.986 16.986 qs_ot_get_p 127 10.4 0.002 0.002 16.271 16.393 make_m2s 4970 13.5 0.066 0.069 14.771 15.657 make_images 4970 14.5 2.155 2.588 14.465 15.355 sum_up_and_integrate 127 10.3 0.002 0.002 13.857 13.906 integrate_v_rspace 127 11.3 0.004 0.004 13.798 13.844 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.733 13.775 calculate_rho_elec 127 8.7 0.254 0.265 13.733 13.774 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.597 12.614 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.453 11.454 multiply_cannon_sync_h2d 9940 15.5 10.604 11.233 10.604 11.233 init_scf_run 11 5.9 0.000 0.001 10.324 10.324 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.324 10.324 make_images_data 4970 15.5 0.054 0.065 8.544 9.814 hybrid_alltoall_any 5155 16.4 0.836 3.745 8.368 9.797 pw_transfer 1535 11.6 0.084 0.092 9.073 9.099 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.853 8.884 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.640 8.651 cp_fm_diag_elpa_base 82 14.4 8.409 8.481 8.636 8.649 grid_integrate_task_list 127 12.3 7.739 7.979 7.739 7.979 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.889 7.972 dbcsr_mm_accdrv_process 20590 16.1 3.203 4.414 7.193 7.914 fft_wrap_pw1pw2_140 519 13.2 1.791 1.825 7.871 7.904 cp_fm_cholesky_decompose 22 10.9 7.694 7.816 7.694 7.816 multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.200 7.350 wfi_extrapolate 11 7.9 0.001 0.001 7.258 7.258 density_rs2pw 127 9.7 0.006 0.006 6.524 6.825 calculate_dm_sparse 127 9.5 0.001 0.001 6.013 6.111 grid_collocate_task_list 127 9.7 5.531 5.744 5.531 5.744 fft3d_ps 1281 14.7 2.748 2.818 5.606 5.637 multiply_cannon_metrocomm4 7455 15.5 0.026 0.028 1.851 5.636 dbcsr_complete_redistribute 393 12.7 2.138 2.224 5.262 5.606 mp_irecv_dv 28618 15.9 1.811 5.550 1.811 5.550 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.241 5.242 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.197 5.209 mp_alltoall_d11v 2401 14.1 4.507 4.788 4.507 4.788 mp_allgather_i34 2485 14.5 1.159 4.617 1.159 4.617 potential_pw2rs 127 12.3 0.026 0.026 4.112 4.118 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.054 4.111 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.598 3.937 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.402 3.703 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.593 3.684 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.601 3.640 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.438 3.578 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.443 3.458 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=167.361000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1488.909091, yerr=19.261146 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 3.191771E+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 36974125. 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 0.024 0.043 291.797 291.798 qs_mol_dyn_low 1 2.0 0.003 0.003 291.245 291.258 qs_forces 11 3.9 0.004 0.004 291.150 291.152 qs_energies 11 4.9 0.002 0.002 282.300 282.313 scf_env_do_scf 11 5.9 0.001 0.001 259.712 259.723 velocity_verlet 10 3.0 0.002 0.003 211.179 211.187 scf_env_do_scf_inner_loop 117 6.6 0.004 0.008 135.369 135.370 init_scf_loop 11 6.9 0.001 0.001 124.061 124.065 prepare_preconditioner 11 7.9 0.000 0.000 119.196 119.225 make_preconditioner 11 8.9 0.000 0.000 119.196 119.225 make_full_inverse_cholesky 11 9.9 0.038 0.039 95.490 116.274 qs_scf_new_mos 117 7.6 0.001 0.001 91.851 92.014 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.851 92.013 ot_scf_mini 117 9.6 0.004 0.004 86.904 87.002 dbcsr_multiply_generic 2507 12.6 0.213 0.226 83.651 84.402 cp_fm_upper_to_full 105 14.8 52.585 75.232 52.585 75.232 multiply_cannon 2507 13.6 0.690 0.734 59.856 60.811 multiply_cannon_loop 2507 14.6 1.050 1.082 55.512 57.569 ot_mini 117 10.6 0.001 0.001 45.371 45.502 dbcsr_complete_redistribute 395 12.7 4.026 4.064 29.809 42.968 copy_fm_to_dbcsr 209 11.7 0.001 0.001 26.236 39.325 transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.663 36.575 mp_alltoall_i22 716 14.1 21.434 34.694 21.434 34.694 mp_waitall_1 103674 16.8 29.007 34.265 29.007 34.265 rebuild_ks_matrix 128 8.3 0.001 0.001 34.104 34.249 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.020 34.104 34.248 cp_fm_cholesky_invert 11 10.9 33.718 33.725 33.718 33.725 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.637 31.768 qs_ot_get_p 128 10.4 0.002 0.002 26.164 26.298 qs_ot_get_derivative 117 11.6 0.002 0.002 24.976 25.072 qs_ot_p2m_diag 83 11.4 0.879 0.886 21.963 21.996 multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 19.501 21.528 make_m2s 5014 13.6 0.076 0.077 18.895 20.615 ot_diis_step 117 11.6 0.022 0.023 20.349 20.349 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.151 20.154 make_images 5014 14.6 3.069 3.279 18.414 20.133 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.548 19.874 apply_single 128 13.6 0.001 0.001 19.547 19.874 multiply_cannon_multrec 10028 15.6 10.294 12.136 18.048 18.125 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.935 16.937 cp_fm_diag_elpa_base 83 14.4 12.473 14.107 16.932 16.933 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.492 16.506 calculate_rho_elec 128 8.7 0.481 0.482 16.492 16.506 sum_up_and_integrate 128 10.3 0.002 0.002 15.992 16.076 integrate_v_rspace 128 11.3 0.004 0.004 15.929 16.014 multiply_cannon_sync_h2d 10028 15.6 14.293 14.323 14.293 14.323 hybrid_alltoall_any 5200 16.5 1.311 3.066 11.015 13.564 make_images_data 5014 15.6 0.063 0.069 10.761 13.202 init_scf_run 11 5.9 0.000 0.001 12.290 12.293 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.290 12.293 pw_transfer 1547 11.6 0.095 0.096 11.334 11.340 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 11.096 11.103 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.866 9.943 fft_wrap_pw1pw2_140 523 13.2 3.048 3.104 9.878 9.883 dbcsr_mm_accdrv_process 20762 16.1 4.199 6.119 7.506 9.384 wfi_extrapolate 11 7.9 0.001 0.001 9.164 9.164 cp_fm_cholesky_decompose 22 10.9 9.042 9.063 9.042 9.063 grid_integrate_task_list 128 12.3 8.550 8.756 8.550 8.756 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.085 8.086 density_rs2pw 128 9.7 0.006 0.006 7.501 7.555 mp_alltoall_d11v 2415 14.1 7.027 7.131 7.027 7.131 calculate_dm_sparse 128 9.5 0.001 0.001 6.832 6.911 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.532 6.592 grid_collocate_task_list 128 9.7 6.414 6.497 6.414 6.497 fft3d_ps 1291 14.7 2.850 2.855 6.343 6.425 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.274 6.389 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.798000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2891.181818, yerr=158.991034 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 1.259975E+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 24898004. 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 0.013 0.034 84.714 84.716 qs_energies 1 2.0 0.000 0.000 84.252 84.259 ls_scf 1 3.0 0.000 0.000 83.356 83.363 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.407 72.561 multiply_cannon 111 7.7 0.018 0.022 55.766 57.044 multiply_cannon_loop 111 8.7 0.226 0.239 52.426 53.920 ls_scf_main 1 4.0 0.000 0.000 52.140 52.140 density_matrix_trs4 2 5.0 0.002 0.003 46.594 46.667 ls_scf_init_scf 1 4.0 0.000 0.000 28.174 28.175 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.053 27.099 mp_waitall_1 11031 10.9 22.302 25.808 22.302 25.808 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 24.967 24.981 multiply_cannon_multrec 2664 9.7 8.115 8.774 15.619 17.307 multiply_cannon_sync_h2d 2664 9.7 13.540 15.425 13.540 15.425 make_m2s 222 7.7 0.009 0.011 12.985 13.478 make_images 222 8.7 0.099 0.108 12.963 13.457 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.665 13.156 multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.417 9.057 dbcsr_mm_accdrv_process 4760 10.4 0.590 0.728 7.120 8.152 make_images_data 222 9.7 0.004 0.005 7.545 8.056 hybrid_alltoall_any 227 10.6 0.215 1.840 6.500 7.521 dbcsr_mm_accdrv_process_sort 4760 11.4 6.329 7.243 6.329 7.243 calculate_norms 4752 9.8 5.507 6.179 5.507 6.179 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.012 5.160 mp_sum_l 887 5.1 3.116 4.521 3.116 4.521 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.031 3.673 mp_irecv_dv 6231 10.9 2.014 3.640 2.014 3.640 make_images_sizes 222 9.7 0.000 0.000 0.669 3.626 mp_alltoall_i44 222 10.7 0.669 3.626 0.669 3.626 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.346 3.355 arnoldi_extremal 4 6.8 0.000 0.000 3.207 3.230 arnoldi_normal_ev 4 7.8 0.001 0.003 3.207 3.230 build_subspace 16 8.4 0.009 0.012 3.116 3.118 ls_scf_post 1 4.0 0.000 0.000 3.042 3.049 ls_scf_store_result 1 5.0 0.000 0.000 2.865 2.904 dbcsr_special_finalize 555 9.7 0.005 0.006 2.417 2.765 dbcsr_merge_single_wm 555 10.7 0.457 0.589 2.408 2.756 make_images_pack 222 9.7 2.207 2.632 2.209 2.634 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.319 2.562 dbcsr_sort_data 658 11.4 2.208 2.480 2.208 2.480 dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.460 2.069 2.462 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.320 2.413 buffer_matrices_ensure_size 222 8.7 1.742 2.057 1.742 2.057 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.770 1.771 rebuild_ks_matrix 3 7.3 0.000 0.000 1.761 1.762 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.761 1.762 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.716000, 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/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 2.164675E+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 0.051 0.120 94.976 94.977 qs_energies 1 2.0 0.004 0.030 94.314 94.338 ls_scf 1 3.0 0.000 0.001 92.917 92.921 dbcsr_multiply_generic 111 6.7 0.016 0.016 79.023 79.393 multiply_cannon 111 7.7 0.029 0.041 57.122 62.193 multiply_cannon_loop 111 8.7 0.135 0.146 54.312 58.148 ls_scf_main 1 4.0 0.000 0.004 54.373 54.378 density_matrix_trs4 2 5.0 0.002 0.005 48.715 48.943 ls_scf_init_scf 1 4.0 0.001 0.007 34.872 34.874 ls_scf_init_matrix_S 1 5.0 0.000 0.002 33.657 33.770 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.286 31.294 mp_waitall_1 9105 10.9 21.034 29.843 21.034 29.843 multiply_cannon_multrec 1332 9.7 13.409 16.913 22.826 27.476 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.353 20.760 make_m2s 222 7.7 0.006 0.008 15.191 15.732 make_images 222 8.7 1.374 1.700 15.161 15.703 dbcsr_mm_accdrv_process 4041 10.4 0.334 0.514 9.007 10.605 dbcsr_mm_accdrv_process_sort 4041 11.4 8.525 10.079 8.525 10.079 make_images_data 222 9.7 0.004 0.004 8.842 9.748 hybrid_alltoall_any 227 10.6 0.542 2.576 8.127 9.690 mp_sum_l 887 5.1 5.274 8.377 5.274 8.377 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.192 7.600 mp_irecv_dv 3311 11.0 3.172 7.546 3.172 7.546 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.487 6.942 multiply_cannon_sync_h2d 1332 9.7 4.897 6.638 4.897 6.638 calculate_norms 2376 9.8 6.066 6.633 6.066 6.633 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.011 6.615 compute_matrix_preconditioner 1 6.0 0.000 0.001 5.282 5.286 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.909 5.138 acc_transpose_blocks 1332 9.7 0.008 0.009 4.227 4.811 acc_transpose_blocks_kernels 1332 10.7 0.020 0.022 4.150 4.732 jit_kernel_transpose 1 13.0 4.130 4.712 4.130 4.712 arnoldi_extremal 4 6.8 0.000 0.000 4.659 4.672 arnoldi_normal_ev 4 7.8 0.001 0.004 4.659 4.672 build_subspace 16 8.4 0.014 0.021 4.408 4.411 ls_scf_post 1 4.0 0.000 0.003 3.671 3.675 ls_scf_store_result 1 5.0 0.000 0.000 3.401 3.494 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.164 3.375 dbcsr_matrix_vector_mult_local 304 10.0 2.750 3.231 2.752 3.232 mp_allgather_i34 111 8.7 0.794 3.084 0.794 3.084 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.611 2.701 dbcsr_data_new 4174 10.1 2.117 2.390 2.117 2.390 make_images_pack 222 9.7 1.822 2.122 1.825 2.124 dbcsr_sort_data 436 11.2 1.820 2.049 1.820 2.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=94.977000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1835.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 2.878140E+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 0.026 0.045 91.803 91.804 qs_energies 1 2.0 0.000 0.000 91.174 91.176 ls_scf 1 3.0 0.000 0.000 89.757 89.762 dbcsr_multiply_generic 111 6.7 0.016 0.019 74.462 74.751 multiply_cannon 111 7.7 0.035 0.122 51.546 56.230 ls_scf_main 1 4.0 0.000 0.000 55.841 55.845 multiply_cannon_loop 111 8.7 0.116 0.129 48.844 53.006 density_matrix_trs4 2 5.0 0.002 0.003 49.940 50.094 mp_waitall_1 7281 11.0 23.086 33.236 23.086 33.236 ls_scf_init_scf 1 4.0 0.000 0.000 30.200 30.203 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.997 29.088 matrix_sqrt_Newton_Schulz 2 6.5 0.003 0.005 26.634 26.645 multiply_cannon_multrec 888 9.7 12.634 15.506 21.335 24.810 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.574 22.967 make_m2s 222 7.7 0.006 0.008 16.405 17.097 make_images 222 8.7 1.586 1.858 16.366 17.059 make_images_data 222 9.7 0.004 0.004 9.555 10.551 hybrid_alltoall_any 227 10.6 0.640 2.950 9.033 10.221 dbcsr_mm_accdrv_process 3754 10.4 0.316 0.536 8.226 9.524 dbcsr_mm_accdrv_process_sort 3754 11.4 7.781 8.988 7.781 8.988 mp_sum_l 887 5.1 4.819 8.229 4.819 8.229 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 7.466 mp_irecv_dv 2335 11.1 2.445 7.418 2.445 7.418 multiply_cannon_sync_h2d 888 9.7 6.058 6.890 6.058 6.890 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.599 6.697 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.706 6.558 arnoldi_extremal 4 6.8 0.000 0.000 5.133 5.150 arnoldi_normal_ev 4 7.8 0.010 0.016 5.133 5.150 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.793 5.026 build_subspace 16 8.4 0.014 0.020 4.830 4.835 calculate_norms 1584 9.8 4.348 4.833 4.348 4.833 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.446 3.784 ls_scf_post 1 4.0 0.000 0.000 3.715 3.720 mp_allgather_i34 111 8.7 0.812 3.707 0.812 3.707 dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.612 3.036 3.615 ls_scf_store_result 1 5.0 0.000 0.000 3.452 3.545 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.838 2.954 dbcsr_data_new 4116 9.9 2.109 2.473 2.109 2.473 dbcsr_sort_data 325 11.1 1.865 2.104 1.865 2.104 make_images_sizes 222 9.7 0.000 0.000 1.010 2.088 mp_alltoall_i44 222 10.7 1.009 2.088 1.009 2.088 make_images_pack 222 9.7 1.636 1.886 1.639 1.889 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.883 1.885 rebuild_ks_matrix 3 7.3 0.000 0.000 1.865 1.867 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.865 1.867 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.804000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2292.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 3.357311E+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 0.028 0.044 97.355 97.357 qs_energies 1 2.0 0.000 0.000 96.774 96.779 ls_scf 1 3.0 0.000 0.000 95.049 95.054 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.711 78.977 ls_scf_main 1 4.0 0.000 0.000 59.066 59.067 multiply_cannon 111 7.7 0.043 0.116 51.721 56.467 density_matrix_trs4 2 5.0 0.002 0.003 52.923 53.068 multiply_cannon_loop 111 8.7 0.154 0.168 46.633 50.411 ls_scf_init_scf 1 4.0 0.000 0.000 32.710 32.713 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.504 31.574 mp_waitall_1 6369 11.0 22.600 29.503 22.600 29.503 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.970 28.983 multiply_cannon_multrec 1332 9.7 14.134 17.445 22.158 25.278 make_m2s 222 7.7 0.006 0.008 21.119 22.613 make_images 222 8.7 3.148 3.610 21.068 22.565 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.147 16.933 make_images_data 222 9.7 0.004 0.004 11.789 13.381 hybrid_alltoall_any 227 10.6 0.799 3.779 11.156 12.871 dbcsr_mm_accdrv_process 3641 10.4 0.293 0.478 7.653 9.199 dbcsr_mm_accdrv_process_sort 3641 11.4 7.215 8.703 7.215 8.703 mp_sum_l 887 5.1 4.281 7.616 4.281 7.616 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.090 6.051 multiply_cannon_sync_h2d 1332 9.7 5.462 6.048 5.462 6.048 mp_irecv_dv 3229 10.9 2.065 5.984 2.065 5.984 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.310 5.976 arnoldi_extremal 4 6.8 0.000 0.000 5.227 5.242 arnoldi_normal_ev 4 7.8 0.001 0.005 5.227 5.242 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.497 4.903 build_subspace 16 8.4 0.014 0.021 4.888 4.897 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.551 4.728 mp_allgather_i34 111 8.7 2.206 4.659 2.206 4.659 calculate_norms 2376 9.8 4.178 4.543 4.178 4.543 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.613 3.898 dbcsr_matrix_vector_mult_local 304 10.0 3.209 3.708 3.212 3.710 dbcsr_sort_data 658 11.4 3.081 3.448 3.081 3.448 ls_scf_post 1 4.0 0.000 0.000 3.273 3.277 dbcsr_special_finalize 555 9.7 0.006 0.007 2.829 3.235 dbcsr_merge_single_wm 555 10.7 0.541 0.666 2.820 3.226 ls_scf_store_result 1 5.0 0.000 0.000 3.011 3.079 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.013 3.067 dbcsr_data_release 10477 10.7 1.584 2.411 1.584 2.411 dbcsr_finalize 304 7.8 0.049 0.061 1.807 1.987 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.357000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2703.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 4.774593E+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 0.039 0.058 96.172 96.177 qs_energies 1 2.0 0.000 0.000 95.386 95.390 ls_scf 1 3.0 0.000 0.000 93.442 93.446 dbcsr_multiply_generic 111 6.7 0.017 0.019 74.981 75.193 multiply_cannon 111 7.7 0.089 0.172 56.634 60.156 ls_scf_main 1 4.0 0.000 0.000 56.386 56.386 multiply_cannon_loop 111 8.7 0.088 0.094 54.030 55.359 density_matrix_trs4 2 5.0 0.002 0.003 49.417 49.492 ls_scf_init_scf 1 4.0 0.000 0.000 33.652 33.652 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.409 32.449 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.319 30.327 mp_waitall_1 5436 11.0 24.225 28.522 24.225 28.522 multiply_cannon_multrec 444 9.7 13.715 16.216 20.890 23.234 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.717 15.180 make_m2s 222 7.7 0.005 0.005 13.643 14.623 make_images 222 8.7 2.046 2.485 13.576 14.554 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.953 14.274 hybrid_alltoall_any 227 10.6 0.802 3.834 8.155 9.897 make_images_data 222 9.7 0.003 0.004 8.370 9.727 multiply_cannon_sync_h2d 444 9.7 6.693 8.108 6.693 8.108 dbcsr_mm_accdrv_process 3003 10.4 0.364 0.408 6.877 8.021 dbcsr_mm_accdrv_process_sort 3003 11.4 6.512 7.625 6.512 7.625 arnoldi_extremal 4 6.8 0.000 0.000 5.906 5.914 arnoldi_normal_ev 4 7.8 0.002 0.005 5.906 5.914 build_subspace 16 8.4 0.015 0.019 5.509 5.517 compute_matrix_preconditioner 1 6.0 0.001 0.002 4.890 4.894 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.466 4.618 mp_sum_l 887 5.1 2.698 4.591 2.698 4.591 acc_transpose_blocks 444 9.7 0.003 0.003 4.476 4.481 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.219 4.442 acc_transpose_blocks_kernels 444 10.7 0.007 0.007 4.411 4.414 jit_kernel_transpose 1 13.0 4.404 4.407 4.404 4.407 dbcsr_matrix_vector_mult_local 304 10.0 3.742 4.215 3.744 4.217 calculate_norms 792 9.8 3.636 3.754 3.636 3.754 mp_allgather_i34 111 8.7 1.181 3.697 1.181 3.697 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.910 3.687 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.526 3.685 mp_irecv_dv 1241 11.2 1.514 3.654 1.514 3.654 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.493 3.566 ls_scf_post 1 4.0 0.000 0.000 3.405 3.409 make_images_sizes 222 9.7 0.000 0.000 0.886 3.365 mp_alltoall_i44 222 10.7 0.886 3.365 0.886 3.365 ls_scf_store_result 1 5.0 0.000 0.000 3.197 3.230 dbcsr_finalize 304 7.8 0.062 0.077 2.203 2.321 dbcsr_data_new 4608 9.7 1.777 2.305 1.777 2.305 dbcsr_merge_all 275 8.9 0.483 0.536 2.060 2.153 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.007 2.008 rebuild_ks_matrix 3 7.3 0.000 0.000 1.974 1.975 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.974 1.975 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.927 1.928 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=96.177000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3750.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_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 8.879813E+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 0.072 0.091 109.262 109.263 qs_energies 1 2.0 0.000 0.000 107.882 107.888 ls_scf 1 3.0 0.000 0.000 104.944 104.948 dbcsr_multiply_generic 111 6.7 0.024 0.025 78.568 78.701 ls_scf_main 1 4.0 0.000 0.000 64.180 64.180 density_matrix_trs4 2 5.0 0.002 0.003 55.249 55.314 multiply_cannon 111 7.7 0.152 0.274 52.265 54.687 multiply_cannon_loop 111 8.7 0.098 0.100 49.283 49.522 ls_scf_init_scf 1 4.0 0.000 0.000 36.970 36.971 ls_scf_init_matrix_S 1 5.0 0.000 0.000 35.480 35.494 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 32.753 32.759 mp_waitall_1 4527 11.1 22.885 26.117 22.885 26.117 make_m2s 222 7.7 0.005 0.005 22.734 23.818 make_images 222 8.7 3.584 3.907 22.626 23.709 multiply_cannon_multrec 444 9.7 17.749 18.332 22.474 23.156 hybrid_alltoall_any 227 10.6 1.656 3.626 12.856 15.822 make_images_data 222 9.7 0.003 0.004 13.110 15.261 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 11.182 14.314 multiply_cannon_sync_h2d 444 9.7 8.766 8.825 8.766 8.825 arnoldi_extremal 4 6.8 0.000 0.000 7.491 7.502 arnoldi_normal_ev 4 7.8 0.003 0.009 7.491 7.502 build_subspace 16 8.4 0.026 0.036 6.943 6.954 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.589 5.747 dbcsr_matrix_vector_mult_local 304 10.0 5.128 5.450 5.130 5.452 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.058 5.152 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.875 5.116 dbcsr_mm_accdrv_process 1814 10.4 0.270 0.371 4.528 4.650 dbcsr_mm_accdrv_process_sort 1814 11.4 4.188 4.322 4.188 4.322 compute_matrix_preconditioner 1 6.0 0.002 0.002 4.010 4.019 ls_scf_post 1 4.0 0.000 0.000 3.794 3.800 make_images_sizes 222 9.7 0.000 0.000 1.488 3.722 mp_alltoall_i44 222 10.7 1.488 3.721 1.488 3.721 acc_transpose_blocks 444 9.7 0.003 0.003 3.120 3.630 mp_allgather_i34 111 8.7 1.094 3.594 1.094 3.594 ls_scf_store_result 1 5.0 0.000 0.000 3.515 3.550 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 3.037 3.544 jit_kernel_transpose 1 13.0 3.031 3.538 3.031 3.538 calculate_norms 792 9.8 3.253 3.283 3.253 3.283 dbcsr_finalize 304 7.8 0.082 0.089 3.080 3.208 dbcsr_merge_all 275 8.9 0.883 0.919 2.858 2.967 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.907 2.907 dbcsr_complete_redistribute 5 7.6 1.436 1.483 2.740 2.849 dbcsr_sort_data 325 11.1 2.441 2.518 2.441 2.518 matrix_ls_to_qs 2 6.0 0.000 0.000 2.383 2.490 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.382 2.384 dbcsr_data_new 6591 9.6 1.876 2.365 1.876 2.365 dbcsr_new_transposed 4 7.5 0.241 0.252 2.308 2.327 rebuild_ks_matrix 3 7.3 0.000 0.000 2.315 2.317 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.315 2.317 dbcsr_add_d 103 6.2 0.000 0.000 2.149 2.230 dbcsr_add_anytype 103 7.2 0.858 0.892 2.149 2.230 dbcsr_frobenius_norm 74 6.6 2.054 2.134 2.191 2.226 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=109.263000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6999.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/305ec3327c2350ecd5f781279c4ca01ca8fca6bb_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 588.824576E+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 1081921568. 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 0.034 0.083 229.238 229.241 qs_mol_dyn_low 1 2.0 0.004 0.032 228.213 228.267 qs_forces 5 3.8 0.005 0.022 228.079 228.081 qs_energies 5 4.8 0.003 0.031 225.134 225.173 scf_env_do_scf 5 5.8 0.000 0.002 209.531 209.533 scf_env_do_scf_inner_loop 105 6.6 0.003 0.023 183.177 183.198 qs_scf_new_mos 105 7.6 0.000 0.001 143.367 143.625 qs_scf_loop_do_ot 105 8.6 0.001 0.001 143.367 143.624 dbcsr_multiply_generic 1445 12.2 0.127 0.135 135.269 136.097 ot_scf_mini 105 9.6 0.003 0.004 133.448 133.615 multiply_cannon 1445 13.2 0.274 0.285 116.039 118.219 multiply_cannon_loop 1445 14.2 2.822 3.003 114.383 116.865 velocity_verlet 4 3.0 0.001 0.001 107.087 107.088 ot_mini 105 10.6 0.001 0.005 60.708 60.871 multiply_cannon_multrec 69360 15.2 29.630 34.292 39.595 44.897 mp_waitall_1 488190 16.1 35.719 44.735 35.719 44.735 qs_ot_get_p 112 10.4 0.001 0.001 42.697 43.077 qs_ot_get_derivative 55 11.6 0.001 0.002 38.974 39.112 multiply_cannon_metrocomm3 69360 15.2 0.202 0.215 26.357 34.882 multiply_cannon_sync_h2d 69360 15.2 29.074 33.205 29.074 33.205 qs_ot_p2m_diag 40 11.0 0.020 0.030 31.400 31.462 rebuild_ks_matrix 110 8.4 0.000 0.000 28.690 28.851 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.016 28.690 28.850 cp_dbcsr_syevd 40 12.0 0.002 0.002 28.260 28.261 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.350 26.496 init_scf_loop 7 6.6 0.000 0.005 26.324 26.326 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.050 23.378 apply_single 62 13.6 0.000 0.000 23.049 23.378 cp_fm_syevd 40 13.0 0.000 0.000 23.184 23.311 prepare_preconditioner 7 7.6 0.000 0.000 21.494 21.538 make_preconditioner 7 8.6 0.000 0.002 21.494 21.538 ot_new_cg_direction 55 11.6 0.001 0.002 21.057 21.057 cp_fm_redistribute_end 40 14.0 9.236 18.427 9.240 18.428 cp_fm_syevd_base 40 14.0 9.180 18.372 9.180 18.372 qs_rho_update_rho_low 110 7.6 0.001 0.002 16.833 17.213 calculate_rho_elec 110 8.6 0.029 0.032 16.833 17.213 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.839 15.014 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.313 14.384 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.272 14.373 mp_sum_l 4764 12.2 12.500 13.706 12.500 13.706 init_scf_run 5 5.8 0.000 0.003 12.962 12.963 scf_env_initial_rho_setup 5 6.8 0.002 0.003 12.962 12.963 pw_transfer 1645 12.4 0.079 0.103 11.475 11.739 calculate_dm_sparse 110 9.5 0.000 0.001 11.539 11.688 fft_wrap_pw1pw2 1425 13.5 0.012 0.016 11.336 11.607 density_rs2pw 110 9.6 0.006 0.007 11.097 11.533 dbcsr_mm_accdrv_process 154766 15.8 6.140 6.387 9.834 10.697 qs_vxc_create 110 10.4 0.002 0.004 10.281 10.326 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.240 10.300 fft_wrap_pw1pw2_240 915 15.0 1.145 1.245 9.948 10.191 cp_fm_cholesky_invert 7 10.6 10.043 10.051 10.043 10.051 check_diag 80 13.5 8.691 8.935 9.502 9.628 acc_transpose_blocks 69360 15.2 0.347 0.365 8.573 9.118 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 8.465 8.481 sum_up_and_integrate 60 10.3 0.001 0.003 8.412 8.422 fft3d_pb 915 16.0 2.403 2.718 8.143 8.413 integrate_v_rspace 60 11.3 0.002 0.003 8.394 8.406 transfer_rs2pw 445 10.6 0.007 0.008 7.810 8.281 multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 4.840 8.244 calculate_first_density_matrix 1 7.0 0.000 0.003 8.077 8.091 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 8.022 8.078 xc_rho_set_and_dset_create 110 12.4 0.076 0.098 7.228 7.485 make_full_single_inverse 7 9.6 0.001 0.004 6.916 6.960 xc_vxc_pw_create 60 11.3 0.039 0.050 6.871 6.915 make_m2s 2890 13.2 0.079 0.088 6.276 6.897 make_images 2890 14.2 0.238 0.258 6.169 6.791 acc_transpose_blocks_kernels 69360 16.2 0.846 0.895 5.839 6.239 xc_pw_derive 510 13.4 0.006 0.007 6.058 6.154 mp_alltoall_z22v 2340 17.7 5.157 5.416 5.157 5.416 jit_kernel_transpose 5 15.0 4.993 5.354 4.993 5.354 mp_waitany 7680 13.5 4.442 5.095 4.442 5.095 multiply_cannon_metrocomm4 67915 15.2 0.184 0.203 2.034 5.088 potential_pw2rs 60 12.3 0.003 0.003 4.641 4.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.241000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.600000, yerr=1.959592 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 305ec3327c2350ecd5f781279c4ca01ca8fca6bb Summary: empty Status: OK