=== This is the CP2K Performance-Test === Updating a20b57f0a..72e1b4a66 Fast-forward src/fist_nonbond_env_types.F | 30 +++-- src/fist_nonbond_force.F | 4 +- src/force_field_types.F | 1 + src/force_fields_input.F | 1 + src/force_fields_util.F | 2 +- src/input_cp2k_mm.F | 8 ++ src/qs_environment.F | 4 +- .../QS/regtest-1/H2O-qmmm-noelectrostatics.inp | 141 +++++++++++++++++++++ tests/QMMM/QS/regtest-1/TEST_FILES | 1 + 9 files changed, 176 insertions(+), 16 deletions(-) create mode 100644 tests/QMMM/QS/regtest-1/H2O-qmmm-noelectrostatics.inp Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/01 job id: 47534461 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/02 job id: 47534463 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/03 job id: 47534465 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/04 job id: 47534467 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/05 job id: 47534470 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/06 job id: 47534473 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/07 job id: 47534475 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/08 job id: 47534477 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/09 job id: 47534479 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/10 job id: 47534481 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/11 job id: 47534483 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/12 job id: 47534486 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/13 job id: 47534488 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/14 job id: 47534490 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/15 job id: 47534492 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/16 job id: 47534494 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/17 job id: 47534497 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/18 job id: 47534499 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/19 job id: 47534502 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/20 job id: 47534504 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/21 job id: 47534506 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/22 job id: 47534508 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/23 job id: 47534510 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/24 job id: 47534512 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/25 job id: 47534514 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/26 job id: 47534516 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/27 job id: 47534517 --- 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 0.021 0.036 143.937 143.938 farming_run 1 2.0 143.448 143.449 143.909 143.912 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.463210E+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 0.025 114.968 114.968 qs_energies 1 2.0 0.000 0.000 114.781 114.783 mp2_main 1 3.0 0.000 0.000 112.665 112.667 mp2_gpw_main 1 4.0 0.019 0.026 111.597 111.599 mp2_ri_gpw_compute_in 1 5.0 0.173 0.174 92.698 93.084 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.864 55.250 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 41.319 46.457 get_2c_integrals 1 6.0 0.009 0.011 36.972 37.660 integrate_v_rspace 273 8.0 0.434 0.449 24.738 29.717 pw_transfer 6555 10.6 0.376 0.393 27.399 27.867 fft_wrap_pw1pw2 5465 11.4 0.046 0.049 26.047 26.456 grid_integrate_task_list 273 9.0 20.558 26.031 20.558 26.031 fft_wrap_pw1pw2_100 2178 12.4 1.184 1.419 23.578 23.996 compute_2c_integrals 1 7.0 0.002 0.002 19.668 19.668 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.865 19.361 mp2_eri_2c_integrate_gpw 1 9.0 2.368 2.417 18.863 19.360 rpa_ri_compute_en 1 5.0 0.019 0.021 18.791 19.036 cp_fm_cholesky_decompose 12 8.2 17.249 17.975 17.249 17.975 cholesky_decomp 1 7.0 0.000 0.000 16.149 16.868 fft3d_s 5443 13.4 16.161 16.564 16.184 16.587 ao_to_mo_and_store_B_mult_1 272 7.0 10.722 15.311 10.722 15.311 calculate_wavefunction 272 8.0 5.385 5.533 12.499 13.123 rpa_num_int 1 6.0 0.000 0.000 10.654 10.654 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.614 10.654 calc_mat_Q 8 8.0 0.000 0.000 9.471 9.578 contract_S_to_Q 8 9.0 0.000 0.000 8.892 9.000 calc_potential_gpw 544 9.5 0.005 0.006 8.210 8.674 parallel_gemm_fm 14 9.1 0.000 0.000 8.497 8.601 parallel_gemm_fm_cosma 14 10.1 8.497 8.600 8.497 8.600 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.207 8.538 potential_pw2rs 545 10.0 0.108 0.111 7.723 8.409 collocate_single_gaussian 272 10.0 0.040 0.042 7.480 7.748 create_integ_mat 1 6.0 0.022 0.026 7.658 7.658 array2fm 1 7.0 0.000 0.000 6.709 7.121 pw_scatter_s 2720 13.7 4.403 4.591 4.403 4.591 pw_gather_s 2722 13.2 3.892 4.262 3.892 4.262 array2fm_buffer_send 1 8.0 3.021 3.166 3.021 3.166 pw_poisson_solve 545 10.5 1.106 1.145 2.163 2.382 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.596687, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 0.028 0.038 412.506 412.508 farming_run 1 2.0 411.777 411.795 412.463 412.466 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.225282E+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 18913284. 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 0.010 0.028 208.934 208.935 qs_energies 1 2.0 0.003 0.020 208.714 208.723 scf_env_do_scf 1 3.0 0.000 0.000 106.410 106.411 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.502 105.511 rebuild_ks_matrix 4 6.0 0.000 0.000 105.501 105.510 qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.067 105.501 105.510 hfx_ks_matrix 4 8.0 0.001 0.001 105.113 105.118 integrate_four_center 4 9.0 0.143 0.458 105.112 105.117 mp2_main 1 3.0 0.001 0.010 102.003 102.014 mp2_gpw_main 1 4.0 0.037 0.116 101.121 101.135 integrate_four_center_main 4 10.0 0.114 0.517 96.611 99.385 integrate_four_center_bin 265 11.0 96.497 99.340 96.497 99.340 init_scf_loop 1 4.0 0.000 0.000 92.004 92.004 mp2_ri_gpw_compute_in 1 5.0 0.067 0.088 74.396 75.404 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 53.947 54.954 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.156 41.693 46.606 integrate_v_rspace 95 8.0 0.397 0.565 28.098 32.857 pw_transfer 2240 10.6 0.145 0.168 29.902 30.392 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.913 29.419 grid_integrate_task_list 95 9.0 23.390 28.316 23.390 28.316 mp2_ri_gpw_compute_en 1 5.0 0.062 0.113 26.556 28.175 fft_wrap_pw1pw2_100 730 12.4 1.287 1.464 26.618 27.148 ao_to_mo_and_store_B_mult_1 91 7.0 10.579 24.881 10.579 24.881 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.902 24.827 24.838 get_2c_integrals 1 6.0 0.005 0.040 20.349 20.384 compute_2c_integrals 1 7.0 0.004 0.015 19.324 19.333 compute_2c_integrals_loop_lm 1 8.0 0.002 0.009 18.881 19.182 mp2_eri_2c_integrate_gpw 1 9.0 1.734 1.950 18.879 19.181 fft3d_s 1823 13.4 18.412 18.719 18.426 18.732 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.405 14.405 calculate_wavefunction 91 8.0 2.008 2.041 9.719 9.975 potential_pw2rs 186 10.0 0.034 0.035 8.627 9.172 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.581 8.748 9.074 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.264 8.631 local_gemm 172 8.0 8.191 8.495 8.191 8.495 calc_potential_gpw 182 9.5 0.002 0.002 7.940 8.258 mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.524 7.838 8.213 collocate_single_gaussian 91 10.0 0.018 0.050 7.884 8.153 mp2_ri_gpw_compute_en_ener 172 7.0 6.352 6.437 6.352 6.437 mp_sendrecv_dm3 2068 8.0 5.866 6.230 5.866 6.230 mp_sync 37 10.5 3.210 5.578 3.210 5.578 pw_gather_s 912 13.2 4.874 5.391 4.874 5.391 pw_scatter_s 910 13.7 3.947 4.521 3.947 4.521 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.126464, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1513.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 452.345856E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.031 61.715 61.716 qs_mol_dyn_low 1 2.0 0.003 0.003 61.490 61.505 qs_forces 11 3.9 0.002 0.003 61.355 61.356 qs_energies 11 4.9 0.001 0.001 59.816 59.827 scf_env_do_scf 11 5.9 0.000 0.001 45.460 45.460 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 43.425 43.425 dbcsr_multiply_generic 2286 12.5 0.094 0.097 41.221 41.780 multiply_cannon 2286 13.5 0.186 0.202 33.924 35.655 multiply_cannon_loop 2286 14.5 1.482 1.572 33.272 35.041 qs_scf_new_mos 108 7.5 0.000 0.001 33.209 33.486 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.209 33.485 ot_scf_mini 108 9.5 0.002 0.002 31.519 31.713 velocity_verlet 10 3.0 0.009 0.049 26.336 26.337 ot_mini 108 10.5 0.001 0.001 18.923 19.170 mp_waitall_1 245248 16.5 12.237 18.979 12.237 18.979 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 9.573 17.049 qs_ot_get_derivative 108 11.5 0.001 0.001 15.961 16.138 init_scf_run 11 5.9 0.000 0.001 13.049 13.049 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.049 13.049 multiply_cannon_multrec 54864 15.5 4.250 6.573 7.482 11.009 calculate_first_density_matrix 1 7.0 0.000 0.001 10.783 10.788 qs_ot_get_p 119 10.4 0.001 0.001 7.937 8.218 rebuild_ks_matrix 119 8.3 0.000 0.000 7.909 8.059 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.018 7.909 8.058 multiply_cannon_sync_h2d 54864 15.5 5.904 7.177 5.904 7.177 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.951 7.083 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 7.025 7.028 mp_sum_l 7287 12.8 5.324 6.977 5.324 6.977 acc_transpose_blocks 54864 15.5 0.228 0.250 6.092 6.917 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.677 6.740 calculate_dm_sparse 119 9.5 0.000 0.001 6.518 6.692 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.559 5.962 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.999 5.759 acc_transpose_blocks_kernels 54864 16.5 0.245 0.386 5.105 5.741 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.270 5.380 jit_kernel_transpose 5 15.5 4.860 5.358 4.860 5.358 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.271 5.315 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.987 5.018 sum_up_and_integrate 119 10.3 0.012 0.014 4.524 4.535 integrate_v_rspace 119 11.3 0.002 0.003 4.512 4.524 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.480 4.480 dbcsr_mm_accdrv_process 76910 16.1 1.134 1.819 3.154 4.478 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.329 4.460 calculate_rho_elec 119 8.7 0.012 0.017 4.329 4.459 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.272 4.273 cp_fm_redistribute_end 50 14.0 2.181 4.251 2.187 4.253 cp_fm_diag_elpa_base 50 14.0 2.061 4.146 2.065 4.153 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.895 3.126 apply_single 119 13.6 0.000 0.000 2.895 3.126 rs_pw_transfer 974 11.9 0.012 0.013 2.781 2.879 ot_diis_step 108 11.5 0.006 0.006 2.714 2.714 jit_kernel_multiply 13 15.8 1.961 2.591 1.961 2.591 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.476 2.550 density_rs2pw 119 9.7 0.004 0.004 2.249 2.363 wfi_extrapolate 11 7.9 0.001 0.001 2.192 2.193 grid_integrate_task_list 119 12.3 2.018 2.105 2.018 2.105 init_scf_loop 11 6.9 0.000 0.000 2.017 2.017 mp_sum_d 4135 12.0 1.319 1.910 1.319 1.910 potential_pw2rs 119 12.3 0.004 0.004 1.868 1.881 pw_transfer 1439 11.6 0.052 0.057 1.748 1.823 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.672 1.748 make_m2s 4572 13.5 0.053 0.055 1.656 1.706 make_images 4572 14.5 0.133 0.138 1.575 1.623 mp_alltoall_d11v 2130 13.8 1.314 1.491 1.314 1.491 grid_collocate_task_list 119 9.7 1.356 1.438 1.356 1.438 mp_waitany 12084 13.8 1.290 1.423 1.290 1.423 fft3d_ps 1201 14.6 0.367 0.469 1.310 1.383 fft_wrap_pw1pw2_140 487 13.2 0.189 0.207 1.290 1.367 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=61.716000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.192262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 486.178816E+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 254036. 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 0.018 0.033 46.137 46.138 qs_mol_dyn_low 1 2.0 0.003 0.003 45.865 45.873 qs_forces 11 3.9 0.002 0.002 45.451 45.453 qs_energies 11 4.9 0.001 0.004 43.725 43.729 scf_env_do_scf 11 5.9 0.001 0.003 32.459 32.460 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.903 29.903 dbcsr_multiply_generic 2286 12.5 0.100 0.103 27.222 27.571 multiply_cannon 2286 13.5 0.208 0.218 22.142 23.692 multiply_cannon_loop 2286 14.5 0.910 0.974 20.997 22.317 qs_scf_new_mos 108 7.5 0.001 0.001 20.303 20.554 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.302 20.554 ot_scf_mini 108 9.5 0.003 0.004 19.402 19.577 velocity_verlet 10 3.0 0.004 0.007 19.068 19.077 mp_waitall_1 200699 16.5 8.600 13.865 8.600 13.865 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 6.751 12.548 ot_mini 108 10.5 0.001 0.001 11.829 12.067 init_scf_run 11 5.9 0.000 0.001 9.965 9.965 scf_env_initial_rho_setup 11 6.9 0.029 0.057 9.965 9.965 qs_ot_get_derivative 108 11.5 0.001 0.001 9.359 9.538 multiply_cannon_multrec 27432 15.5 2.008 4.524 5.997 8.894 calculate_first_density_matrix 1 7.0 0.000 0.003 8.358 8.387 rebuild_ks_matrix 119 8.3 0.000 0.000 7.449 7.588 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.020 7.449 7.588 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.585 6.711 dbcsr_mm_accdrv_process 47894 16.0 3.039 5.195 3.918 5.816 calculate_dm_sparse 119 9.5 0.000 0.001 4.874 4.951 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.924 4.927 qs_ot_get_p 119 10.4 0.001 0.001 4.656 4.886 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.716 4.755 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.619 4.468 acc_transpose_blocks 27432 15.5 0.110 0.116 4.077 4.423 sum_up_and_integrate 119 10.3 0.025 0.028 4.411 4.416 integrate_v_rspace 119 11.3 0.002 0.003 4.386 4.393 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.055 4.123 apply_single 119 13.6 0.000 0.000 3.055 4.123 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 4.085 4.094 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.052 4.088 calculate_rho_elec 119 8.7 0.021 0.024 4.051 4.088 mp_sum_l 7287 12.8 2.058 4.033 2.058 4.033 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 3.528 3.778 jit_kernel_transpose 5 15.5 3.346 3.511 3.346 3.511 rs_pw_transfer 974 11.9 0.010 0.012 2.938 3.375 qs_ot_p2m_diag 50 11.0 0.009 0.012 3.182 3.200 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 0.474 3.101 multiply_cannon_sync_h2d 27432 15.5 2.190 2.966 2.190 2.966 make_m2s 4572 13.5 0.052 0.054 2.584 2.822 density_rs2pw 119 9.7 0.004 0.005 2.326 2.754 cp_dbcsr_syevd 50 12.0 0.003 0.006 2.745 2.745 make_images 4572 14.5 0.201 0.237 2.495 2.731 init_scf_loop 11 6.9 0.001 0.005 2.527 2.527 ot_diis_step 108 11.5 0.011 0.011 2.421 2.422 cp_fm_diag_elpa 50 13.0 0.000 0.001 2.397 2.398 cp_fm_redistribute_end 50 14.0 1.211 2.360 1.216 2.363 cp_fm_diag_elpa_base 50 14.0 1.113 2.254 1.143 2.298 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.153 2.246 potential_pw2rs 119 12.3 0.006 0.007 2.105 2.120 pw_transfer 1439 11.6 0.066 0.070 2.034 2.070 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.942 1.979 grid_integrate_task_list 119 12.3 1.830 1.929 1.830 1.929 jit_kernel_multiply 9 16.1 0.828 1.916 0.828 1.916 prepare_preconditioner 11 7.9 0.000 0.001 1.587 1.614 make_preconditioner 11 8.9 0.000 0.002 1.587 1.614 make_images_data 4572 15.5 0.045 0.051 1.178 1.595 make_full_inverse_cholesky 11 9.9 0.000 0.001 1.484 1.538 fft_wrap_pw1pw2_140 487 13.2 0.205 0.216 1.496 1.533 fft3d_ps 1201 14.6 0.521 0.576 1.489 1.522 hybrid_alltoall_any 4725 16.4 0.051 0.111 1.024 1.513 wfi_extrapolate 11 7.9 0.001 0.001 1.499 1.499 mp_alltoall_d11v 2130 13.8 1.263 1.478 1.263 1.478 grid_collocate_task_list 119 9.7 1.272 1.420 1.272 1.420 mp_allgather_i34 2286 14.5 0.585 1.334 0.585 1.334 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.179 1.223 mp_sum_d 4135 12.0 0.647 1.130 0.647 1.130 mp_waitany 5720 13.7 0.585 1.049 0.585 1.049 rs_pw_transfer_RS2PW_140 130 11.5 0.139 0.149 0.606 1.023 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.011 1.013 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.924 0.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=46.138000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=462.454545, yerr=1.558766 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 519.098368E+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 890045. 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 0.012 0.029 43.589 43.590 qs_mol_dyn_low 1 2.0 0.003 0.003 43.338 43.357 qs_forces 11 3.9 0.002 0.003 43.268 43.268 qs_energies 11 4.9 0.001 0.001 41.658 41.660 scf_env_do_scf 11 5.9 0.000 0.001 26.796 26.796 dbcsr_multiply_generic 2286 12.5 0.095 0.097 26.676 26.757 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.146 24.146 multiply_cannon 2286 13.5 0.196 0.206 23.148 23.934 multiply_cannon_loop 2286 14.5 0.637 0.668 22.337 23.159 velocity_verlet 10 3.0 0.001 0.002 15.912 15.913 qs_scf_new_mos 108 7.5 0.001 0.001 15.507 15.523 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.506 15.522 ot_scf_mini 108 9.5 0.002 0.002 14.782 14.792 init_scf_run 11 5.9 0.000 0.001 13.617 13.617 scf_env_initial_rho_setup 11 6.9 0.002 0.002 13.616 13.617 calculate_first_density_matrix 1 7.0 0.000 0.000 12.289 12.290 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.683 11.684 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.518 11.526 acc_transpose_blocks 18288 15.5 0.076 0.078 11.190 11.309 acc_transpose_blocks_kernels 18288 16.5 0.211 0.220 10.737 10.848 jit_kernel_transpose 5 15.6 10.526 10.628 10.526 10.628 ot_mini 108 10.5 0.001 0.001 8.949 8.962 qs_ot_get_derivative 108 11.5 0.001 0.001 7.434 7.444 multiply_cannon_multrec 18288 15.5 1.943 2.932 6.765 7.029 rebuild_ks_matrix 119 8.3 0.000 0.000 6.608 6.625 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.608 6.625 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.838 5.853 dbcsr_mm_accdrv_process 38222 16.0 4.071 5.589 4.736 5.643 sum_up_and_integrate 119 10.3 0.031 0.031 4.156 4.162 integrate_v_rspace 119 11.3 0.002 0.003 4.126 4.134 mp_waitall_1 158411 16.6 2.909 4.118 2.909 4.118 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.744 3.751 calculate_rho_elec 119 8.7 0.031 0.031 3.744 3.751 qs_ot_get_p 119 10.4 0.001 0.001 3.614 3.633 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.782 3.444 rs_pw_transfer 974 11.9 0.009 0.010 2.563 2.835 init_scf_loop 11 6.9 0.000 0.000 2.632 2.633 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.431 2.559 density_rs2pw 119 9.7 0.004 0.004 2.214 2.482 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.474 2.480 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.087 2.415 apply_single 119 13.6 0.000 0.000 2.087 2.415 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.197 2.198 make_m2s 4572 13.5 0.044 0.045 1.948 2.098 pw_transfer 1439 11.6 0.066 0.069 2.047 2.060 make_images 4572 14.5 0.191 0.203 1.863 2.011 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.953 1.969 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.917 1.927 cp_fm_diag_elpa_base 50 14.0 1.888 1.902 1.915 1.925 potential_pw2rs 119 12.3 0.007 0.008 1.893 1.900 grid_integrate_task_list 119 12.3 1.803 1.887 1.803 1.887 calculate_dm_sparse 119 9.5 0.000 0.000 1.865 1.875 prepare_preconditioner 11 7.9 0.000 0.000 1.825 1.828 make_preconditioner 11 8.9 0.000 0.000 1.825 1.828 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.669 1.759 jit_kernel_multiply 9 15.8 0.614 1.684 0.614 1.684 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.628 1.635 fft_wrap_pw1pw2_140 487 13.2 0.255 0.261 1.527 1.542 mp_sum_l 7287 12.8 1.193 1.541 1.193 1.541 multiply_cannon_sync_h2d 18288 15.5 1.389 1.540 1.389 1.540 ot_diis_step 108 11.5 0.011 0.011 1.494 1.495 fft3d_ps 1201 14.6 0.532 0.549 1.439 1.451 grid_collocate_task_list 119 9.7 1.245 1.384 1.245 1.384 wfi_extrapolate 11 7.9 0.001 0.001 1.271 1.271 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.234 1.236 make_images_data 4572 15.5 0.045 0.048 0.863 1.036 qs_energies_init_hamiltonians 11 5.9 0.053 0.056 1.016 1.017 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.907 0.925 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.751 0.923 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=43.590000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.000000, yerr=1.348400 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 559.456256E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.050 39.653 39.654 qs_mol_dyn_low 1 2.0 0.003 0.004 39.400 39.408 qs_forces 11 3.9 0.002 0.002 39.068 39.068 qs_energies 11 4.9 0.001 0.004 37.312 37.317 scf_env_do_scf 11 5.9 0.001 0.002 28.858 28.859 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.290 25.290 dbcsr_multiply_generic 2286 12.5 0.098 0.102 21.496 21.624 velocity_verlet 10 3.0 0.001 0.002 18.498 18.511 multiply_cannon 2286 13.5 0.222 0.245 17.725 18.108 multiply_cannon_loop 2286 14.5 0.948 0.986 16.754 17.081 qs_scf_new_mos 108 7.5 0.001 0.001 16.648 16.704 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.648 16.703 ot_scf_mini 108 9.5 0.002 0.003 15.689 15.741 ot_mini 108 10.5 0.001 0.001 9.458 9.518 multiply_cannon_multrec 27432 15.5 2.404 3.094 8.878 9.215 qs_ot_get_derivative 108 11.5 0.001 0.001 7.619 7.671 dbcsr_mm_accdrv_process 47916 15.9 5.538 7.512 6.383 7.646 init_scf_run 11 5.9 0.000 0.001 7.008 7.009 scf_env_initial_rho_setup 11 6.9 0.005 0.005 7.008 7.009 rebuild_ks_matrix 119 8.3 0.000 0.000 6.711 6.759 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.711 6.758 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.960 6.001 calculate_first_density_matrix 1 7.0 0.000 0.002 5.557 5.558 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.857 4.858 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.670 4.683 acc_transpose_blocks 27432 15.5 0.111 0.112 4.384 4.415 sum_up_and_integrate 119 10.3 0.035 0.037 3.903 3.912 integrate_v_rspace 119 11.3 0.003 0.003 3.868 3.877 acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 3.743 3.765 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.670 3.707 calculate_rho_elec 119 8.7 0.040 0.046 3.669 3.707 qs_ot_get_p 119 10.4 0.001 0.001 3.572 3.648 init_scf_loop 11 6.9 0.001 0.005 3.547 3.547 jit_kernel_transpose 5 15.6 3.474 3.490 3.474 3.490 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.843 3.247 prepare_preconditioner 11 7.9 0.000 0.000 2.663 2.670 make_preconditioner 11 8.9 0.002 0.015 2.663 2.670 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.250 2.582 mp_waitall_1 137007 16.6 2.002 2.546 2.002 2.546 make_m2s 4572 13.5 0.054 0.055 2.337 2.438 rs_pw_transfer 974 11.9 0.009 0.009 2.169 2.357 make_images 4572 14.5 0.271 0.332 2.231 2.331 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.280 2.289 density_rs2pw 119 9.7 0.004 0.004 2.058 2.251 calculate_dm_sparse 119 9.5 0.000 0.000 2.170 2.224 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.070 2.198 apply_single 119 13.6 0.000 0.000 2.069 2.197 pw_transfer 1439 11.6 0.065 0.070 2.084 2.117 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.991 2.028 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.984 2.012 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.948 1.949 grid_integrate_task_list 119 12.3 1.822 1.914 1.822 1.914 ot_diis_step 108 11.5 0.012 0.012 1.800 1.800 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.688 1.697 cp_fm_diag_elpa_base 50 14.0 1.653 1.669 1.685 1.696 jit_kernel_multiply 8 15.5 0.784 1.682 0.784 1.682 fft_wrap_pw1pw2_140 487 13.2 0.290 0.308 1.629 1.668 potential_pw2rs 119 12.3 0.008 0.009 1.643 1.646 fft3d_ps 1201 14.6 0.558 0.610 1.427 1.450 wfi_extrapolate 11 7.9 0.001 0.001 1.380 1.381 grid_collocate_task_list 119 9.7 1.248 1.368 1.248 1.368 multiply_cannon_metrocomm3 27432 15.5 0.039 0.039 0.802 1.359 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.331 1.340 mp_sum_l 7287 12.8 1.021 1.285 1.021 1.285 cp_fm_upper_to_full 72 14.2 0.825 1.176 0.825 1.176 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.131 1.144 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.129 1.130 dbcsr_complete_redistribute 329 12.2 0.120 0.146 0.817 1.093 multiply_cannon_sync_h2d 27432 15.5 0.991 1.058 0.991 1.058 make_images_data 4572 15.5 0.044 0.048 0.941 1.049 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.814 0.960 mp_alltoall_d11v 2130 13.8 0.786 0.902 0.786 0.902 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.605 0.879 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.802 0.875 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.845 0.850 cp_fm_cholesky_invert 11 10.9 0.792 0.796 0.792 0.796 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=39.654000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.727273, yerr=3.670296 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 610.770944E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.027 39.401 39.401 qs_mol_dyn_low 1 2.0 0.003 0.003 39.160 39.168 qs_forces 11 3.9 0.006 0.011 39.082 39.083 qs_energies 11 4.9 0.001 0.001 37.341 37.348 dbcsr_multiply_generic 2286 12.5 0.090 0.096 22.618 22.699 scf_env_do_scf 11 5.9 0.000 0.001 22.480 22.480 multiply_cannon 2286 13.5 0.231 0.239 19.837 20.362 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.882 19.883 multiply_cannon_loop 2286 14.5 0.333 0.344 18.875 19.077 velocity_verlet 10 3.0 0.006 0.007 14.979 14.983 init_scf_run 11 5.9 0.000 0.001 13.397 13.397 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.397 13.397 calculate_first_density_matrix 1 7.0 0.000 0.000 12.211 12.211 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.667 11.669 qs_scf_new_mos 108 7.5 0.001 0.001 11.584 11.608 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.583 11.607 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.493 11.500 acc_transpose_blocks 9144 15.5 0.038 0.041 10.931 10.998 ot_scf_mini 108 9.5 0.002 0.002 10.880 10.903 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 10.684 10.746 jit_kernel_transpose 5 15.6 10.567 10.630 10.567 10.630 rebuild_ks_matrix 119 8.3 0.000 0.000 6.146 6.170 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.146 6.170 multiply_cannon_multrec 9144 15.5 1.720 1.966 5.873 6.134 ot_mini 108 10.5 0.001 0.001 6.003 6.037 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.474 5.495 qs_ot_get_derivative 108 11.5 0.001 0.001 4.646 4.672 dbcsr_mm_accdrv_process 12550 15.8 3.238 4.098 4.052 4.140 sum_up_and_integrate 119 10.3 0.038 0.041 3.795 3.798 integrate_v_rspace 119 11.3 0.003 0.003 3.757 3.761 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.710 3.717 calculate_rho_elec 119 8.7 0.060 0.061 3.710 3.717 qs_ot_get_p 119 10.4 0.001 0.001 3.051 3.097 init_scf_loop 11 6.9 0.000 0.000 2.574 2.577 mp_waitall_1 115863 16.7 1.706 2.252 1.706 2.252 pw_transfer 1439 11.6 0.066 0.068 2.161 2.174 density_rs2pw 119 9.7 0.004 0.004 1.982 2.127 make_m2s 4572 13.5 0.034 0.035 1.917 2.114 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.067 2.081 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.053 2.056 make_images 4572 14.5 0.268 0.301 1.828 2.024 rs_pw_transfer 974 11.9 0.008 0.008 1.835 1.957 grid_integrate_task_list 119 12.3 1.853 1.954 1.853 1.954 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.845 1.846 prepare_preconditioner 11 7.9 0.000 0.000 1.823 1.829 make_preconditioner 11 8.9 0.000 0.000 1.823 1.829 calculate_dm_sparse 119 9.5 0.000 0.000 1.740 1.759 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.702 1.730 fft_wrap_pw1pw2_140 487 13.2 0.366 0.373 1.681 1.695 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.581 1.602 jit_kernel_multiply 9 15.5 0.776 1.558 0.776 1.558 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.530 1.538 cp_fm_diag_elpa_base 50 14.0 1.503 1.520 1.528 1.536 potential_pw2rs 119 12.3 0.010 0.011 1.496 1.498 grid_collocate_task_list 119 9.7 1.299 1.419 1.299 1.419 fft3d_ps 1201 14.6 0.561 0.575 1.399 1.411 ot_diis_step 108 11.5 0.012 0.013 1.340 1.341 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.238 1.243 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.225 1.238 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.212 1.233 apply_single 119 13.6 0.000 0.000 1.212 1.233 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.868 1.182 make_images_data 4572 15.5 0.039 0.042 0.895 1.173 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.135 1.141 wfi_extrapolate 11 7.9 0.001 0.001 1.130 1.130 mp_alltoall_d11v 2130 13.8 0.861 0.957 0.861 0.957 cp_fm_cholesky_invert 11 10.9 0.931 0.935 0.931 0.935 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.872 0.921 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.797 0.800 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=39.401000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=577.545455, yerr=7.215685 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 762.404864E+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 0.017 0.036 51.948 51.949 qs_mol_dyn_low 1 2.0 0.003 0.003 51.735 51.746 qs_forces 11 3.9 0.002 0.003 51.630 51.632 qs_energies 11 4.9 0.001 0.001 49.586 49.591 scf_env_do_scf 11 5.9 0.001 0.001 33.793 33.793 dbcsr_multiply_generic 2286 12.5 0.098 0.100 27.514 27.696 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.767 25.769 multiply_cannon 2286 13.5 0.302 0.306 23.651 24.566 velocity_verlet 10 3.0 0.002 0.002 23.801 23.812 multiply_cannon_loop 2286 14.5 0.346 0.353 22.399 23.353 qs_scf_new_mos 108 7.5 0.001 0.001 15.872 15.970 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.871 15.969 ot_scf_mini 108 9.5 0.002 0.002 14.769 14.872 init_scf_run 11 5.9 0.000 0.001 13.739 13.739 scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.738 13.738 calculate_first_density_matrix 1 7.0 0.000 0.000 12.272 12.273 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 11.946 11.947 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 11.635 11.657 acc_transpose_blocks 9144 15.5 0.038 0.039 10.911 10.926 acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 10.655 10.669 jit_kernel_transpose 5 15.6 10.537 10.552 10.537 10.552 ot_mini 108 10.5 0.001 0.001 8.760 8.881 multiply_cannon_multrec 9144 15.5 3.349 4.812 8.583 8.647 init_scf_loop 11 6.9 0.000 0.000 7.993 7.995 rebuild_ks_matrix 119 8.3 0.000 0.000 7.422 7.572 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.422 7.572 prepare_preconditioner 11 7.9 0.000 0.000 6.989 7.004 make_preconditioner 11 8.9 0.000 0.000 6.989 7.004 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.529 6.878 qs_ot_get_derivative 108 11.5 0.001 0.001 6.730 6.834 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.685 6.819 dbcsr_mm_accdrv_process 12550 15.8 4.282 5.653 5.111 6.372 cp_fm_upper_to_full 72 14.2 3.220 4.621 3.220 4.621 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.313 4.317 calculate_rho_elec 119 8.7 0.118 0.121 4.313 4.316 sum_up_and_integrate 119 10.3 0.065 0.066 4.093 4.100 integrate_v_rspace 119 11.3 0.003 0.004 4.028 4.034 mp_waitall_1 94719 16.7 2.401 3.428 2.401 3.428 qs_ot_get_p 119 10.4 0.001 0.001 3.256 3.397 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.446 2.870 dbcsr_complete_redistribute 329 12.2 0.285 0.292 2.014 2.870 pw_transfer 1439 11.6 0.069 0.069 2.706 2.710 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.608 2.612 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.693 2.533 make_m2s 4572 13.5 0.037 0.037 2.282 2.447 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.190 2.439 apply_single 119 13.6 0.000 0.000 2.190 2.439 mp_alltoall_i22 627 13.8 1.495 2.360 1.495 2.360 make_images 4572 14.5 0.354 0.383 2.162 2.326 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.357 2.307 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.455 2.289 calculate_dm_sparse 119 9.5 0.000 0.000 2.208 2.222 density_rs2pw 119 9.7 0.004 0.004 2.199 2.221 fft_wrap_pw1pw2_140 487 13.2 0.617 0.622 2.193 2.198 grid_integrate_task_list 119 12.3 2.064 2.091 2.064 2.091 ot_diis_step 108 11.5 0.014 0.015 2.005 2.006 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.979 1.980 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.775 1.777 mp_sum_l 7287 12.8 1.042 1.769 1.042 1.769 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.696 1.749 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.701 1.702 fft3d_ps 1201 14.6 0.594 0.605 1.624 1.629 rs_pw_transfer 974 11.9 0.009 0.009 1.527 1.543 grid_collocate_task_list 119 9.7 1.512 1.540 1.512 1.540 cp_fm_cholesky_invert 11 10.9 1.495 1.498 1.495 1.498 potential_pw2rs 119 12.3 0.014 0.014 1.447 1.448 wfi_extrapolate 11 7.9 0.001 0.001 1.403 1.403 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.401 1.401 cp_fm_diag_elpa_base 50 14.0 1.248 1.304 1.398 1.399 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.119 1.313 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.264 1.270 make_images_data 4572 15.5 0.042 0.045 1.048 1.262 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.160 1.182 mp_alltoall_d11v 2130 13.8 1.151 1.178 1.151 1.178 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.101 1.117 multiply_cannon_sync_h2d 9144 15.5 1.042 1.045 1.042 1.045 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.998 1.041 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=51.949000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=719.363636, yerr=13.606634 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 502.095872E+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 2374279. 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 0.028 0.041 93.517 93.518 qs_mol_dyn_low 1 2.0 0.003 0.003 93.086 93.111 qs_forces 11 3.9 0.003 0.003 93.013 93.015 qs_energies 11 4.9 0.001 0.001 90.061 90.082 scf_env_do_scf 11 5.9 0.000 0.001 70.994 70.996 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 65.262 65.262 dbcsr_multiply_generic 2055 12.4 0.107 0.109 61.077 61.357 multiply_cannon 2055 13.4 0.179 0.182 52.283 52.912 multiply_cannon_loop 2055 14.4 1.525 1.561 51.293 51.901 qs_scf_new_mos 99 7.5 0.000 0.001 47.461 47.604 qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.461 47.604 ot_scf_mini 99 9.5 0.002 0.002 45.081 45.164 velocity_verlet 10 3.0 0.005 0.012 43.388 43.388 ot_mini 99 10.5 0.001 0.001 26.458 26.549 qs_ot_get_derivative 99 11.5 0.001 0.001 19.706 19.786 multiply_cannon_multrec 49320 15.4 12.435 13.050 17.399 18.104 init_scf_run 11 5.9 0.000 0.001 16.996 16.996 scf_env_initial_rho_setup 11 6.9 0.000 0.001 16.996 16.996 rebuild_ks_matrix 110 8.3 0.000 0.000 14.830 14.945 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.830 14.945 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.612 13.617 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 13.279 13.322 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.957 13.051 calculate_first_density_matrix 1 7.0 0.000 0.000 12.780 12.786 acc_transpose_blocks 49320 15.4 0.211 0.217 11.960 12.133 mp_waitall_1 220248 16.4 10.979 11.747 10.979 11.747 acc_transpose_blocks_kernels 49320 16.4 0.418 0.431 10.918 11.063 multiply_cannon_sync_h2d 49320 15.4 10.292 10.794 10.292 10.794 jit_kernel_transpose 5 15.6 10.501 10.641 10.501 10.641 qs_ot_get_p 110 10.4 0.001 0.001 10.142 10.236 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.399 7.940 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.197 7.755 apply_single 110 13.6 0.000 0.001 7.197 7.755 multiply_cannon_metrocomm3 49320 15.4 0.080 0.083 6.472 7.547 sum_up_and_integrate 110 10.3 0.036 0.043 7.303 7.317 integrate_v_rspace 110 11.3 0.003 0.004 7.267 7.290 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.901 7.069 calculate_rho_elec 110 8.6 0.021 0.026 6.901 7.068 qs_ot_p2m_diag 48 11.0 0.012 0.019 7.010 7.038 ot_diis_step 99 11.5 0.005 0.006 6.580 6.580 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.109 6.109 init_scf_loop 11 6.9 0.000 0.000 5.700 5.700 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.629 5.677 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.516 5.540 cp_fm_diag_elpa_base 48 14.0 5.500 5.525 5.514 5.538 dbcsr_mm_accdrv_process 87628 16.1 1.913 1.991 4.839 5.176 mp_sum_l 6594 12.7 4.196 5.023 4.196 5.023 rs_pw_transfer 902 11.9 0.012 0.013 3.916 4.562 make_m2s 4110 13.4 0.061 0.065 4.132 4.249 density_rs2pw 110 9.6 0.004 0.005 3.604 4.170 make_images 4110 14.4 0.178 0.193 4.036 4.156 wfi_extrapolate 11 7.9 0.001 0.001 4.112 4.112 calculate_dm_sparse 110 9.5 0.001 0.001 3.855 3.950 multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.513 3.589 prepare_preconditioner 11 7.9 0.000 0.000 3.512 3.531 make_preconditioner 11 8.9 0.000 0.000 3.512 3.531 grid_integrate_task_list 110 12.3 3.269 3.407 3.269 3.407 pw_transfer 1331 11.6 0.056 0.065 3.275 3.360 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.283 3.326 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.185 3.274 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.199 3.245 potential_pw2rs 110 12.3 0.006 0.007 2.766 2.795 fft_wrap_pw1pw2_140 451 13.1 0.457 0.503 2.678 2.781 jit_kernel_multiply 13 15.9 2.652 2.742 2.652 2.742 mp_alltoall_d11v 2046 13.8 2.174 2.563 2.174 2.563 mp_waitany 14300 13.8 1.880 2.513 1.880 2.513 grid_collocate_task_list 110 9.6 2.155 2.439 2.155 2.439 fft3d_ps 1111 14.6 0.784 0.873 2.373 2.428 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.005 2.024 make_images_data 4110 15.4 0.043 0.046 1.856 1.993 hybrid_alltoall_any 4261 16.3 0.083 0.490 1.604 1.887 mp_sum_d 3889 11.9 1.311 1.883 1.311 1.883 cp_fm_cholesky_invert 11 10.9 1.878 1.881 1.878 1.881 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=93.518000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=2.987578 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 588.791808E+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 1872032. 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 0.026 0.086 74.555 74.556 qs_mol_dyn_low 1 2.0 0.003 0.006 74.124 74.134 qs_forces 11 3.9 0.006 0.017 73.968 73.974 qs_energies 11 4.9 0.001 0.002 70.588 70.598 scf_env_do_scf 11 5.9 0.000 0.001 57.006 57.009 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.434 49.434 dbcsr_multiply_generic 2055 12.4 0.120 0.128 42.505 42.695 multiply_cannon 2055 13.4 0.220 0.246 35.861 37.088 velocity_verlet 10 3.0 0.001 0.002 36.256 36.259 multiply_cannon_loop 2055 14.4 0.925 0.947 34.576 35.616 qs_scf_new_mos 99 7.5 0.001 0.001 32.990 33.118 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.989 33.117 ot_scf_mini 99 9.5 0.003 0.004 31.339 31.444 ot_mini 99 10.5 0.001 0.002 18.198 18.314 multiply_cannon_multrec 24660 15.4 7.627 9.894 14.059 16.088 rebuild_ks_matrix 110 8.3 0.000 0.000 13.844 13.984 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.026 13.843 13.983 qs_ot_get_derivative 99 11.5 0.001 0.002 12.432 12.540 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.172 12.299 init_scf_run 11 5.9 0.000 0.001 11.109 11.110 scf_env_initial_rho_setup 11 6.9 0.005 0.021 11.109 11.109 mp_waitall_1 176588 16.5 7.664 10.166 7.664 10.166 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 8.054 8.055 multiply_cannon_sync_h2d 24660 15.4 6.951 8.054 6.951 8.054 multiply_cannon_metrocomm3 24660 15.4 0.068 0.073 5.171 7.857 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 7.713 7.757 init_scf_loop 11 6.9 0.000 0.000 7.537 7.537 calculate_first_density_matrix 1 7.0 0.000 0.002 7.472 7.479 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.458 7.144 apply_single 110 13.6 0.000 0.001 6.458 7.144 sum_up_and_integrate 110 10.3 0.053 0.061 6.696 6.709 integrate_v_rspace 110 11.3 0.003 0.004 6.643 6.659 qs_ot_get_p 110 10.4 0.001 0.001 6.514 6.656 dbcsr_mm_accdrv_process 52282 16.1 4.860 5.756 6.269 6.587 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.280 6.293 calculate_rho_elec 110 8.6 0.040 0.048 6.280 6.291 acc_transpose_blocks 24660 15.4 0.112 0.115 6.198 6.218 ot_diis_step 99 11.5 0.010 0.012 5.718 5.719 acc_transpose_blocks_kernels 24660 16.4 0.312 0.321 5.561 5.571 prepare_preconditioner 11 7.9 0.000 0.000 5.505 5.517 make_preconditioner 11 8.9 0.000 0.000 5.505 5.517 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.690 5.405 jit_kernel_transpose 5 15.6 5.249 5.256 5.249 5.256 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.087 5.240 make_m2s 4110 13.4 0.057 0.059 4.228 4.684 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.624 4.644 make_images 4110 14.4 0.402 0.447 4.120 4.571 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.196 4.196 density_rs2pw 110 9.6 0.005 0.005 3.352 3.857 pw_transfer 1331 11.6 0.067 0.074 3.689 3.821 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.582 3.717 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.628 3.641 cp_fm_diag_elpa_base 48 14.0 3.580 3.596 3.625 3.638 rs_pw_transfer 902 11.9 0.012 0.014 3.079 3.614 wfi_extrapolate 11 7.9 0.001 0.003 3.534 3.534 grid_integrate_task_list 110 12.3 3.166 3.339 3.166 3.339 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.180 3.246 fft_wrap_pw1pw2_140 451 13.1 0.523 0.538 3.064 3.204 calculate_dm_sparse 110 9.5 0.001 0.001 3.070 3.104 hybrid_alltoall_any 4261 16.3 0.103 0.448 2.076 2.831 make_images_data 4110 15.4 0.047 0.050 2.371 2.821 fft3d_ps 1111 14.6 1.107 1.329 2.551 2.699 cp_fm_cholesky_invert 11 10.9 2.532 2.539 2.532 2.539 grid_collocate_task_list 110 9.6 2.096 2.537 2.096 2.537 potential_pw2rs 110 12.3 0.008 0.008 2.459 2.475 mp_sum_l 6594 12.7 1.822 2.390 1.822 2.390 jit_kernel_multiply 10 16.3 1.059 2.108 1.059 2.108 mp_alltoall_d11v 2046 13.8 1.749 2.013 1.749 2.013 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.964 1.971 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.941 1.959 mp_waitany 10164 13.8 1.319 1.893 1.319 1.893 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.829 1.842 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.652 1.665 mp_allgather_i34 2055 14.4 0.611 1.637 0.611 1.637 rs_pw_transfer_RS2PW_140 121 11.5 0.206 0.218 1.050 1.588 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.812 1.521 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=74.556000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.000000, yerr=6.875517 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 658.694144E+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 0.021 0.035 75.738 75.739 qs_mol_dyn_low 1 2.0 0.003 0.003 75.366 75.376 qs_forces 11 3.9 0.004 0.011 75.299 75.300 qs_energies 11 4.9 0.002 0.007 71.945 71.948 scf_env_do_scf 11 5.9 0.001 0.002 53.489 53.489 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 43.483 43.484 dbcsr_multiply_generic 2055 12.4 0.107 0.111 39.671 39.950 velocity_verlet 10 3.0 0.001 0.002 35.692 35.694 multiply_cannon 2055 13.4 0.211 0.219 32.501 33.734 multiply_cannon_loop 2055 14.4 0.618 0.630 31.169 32.201 qs_scf_new_mos 99 7.5 0.001 0.001 27.314 27.396 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.313 27.395 ot_scf_mini 99 9.5 0.003 0.003 26.025 26.124 init_scf_run 11 5.9 0.000 0.001 15.911 15.911 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.910 15.911 ot_mini 99 10.5 0.001 0.001 14.366 14.469 rebuild_ks_matrix 110 8.3 0.000 0.000 13.016 13.141 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.016 13.140 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 12.906 12.908 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.528 12.575 calculate_first_density_matrix 1 7.0 0.001 0.003 12.518 12.519 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.418 11.529 acc_transpose_blocks 16440 15.4 0.075 0.078 11.200 11.286 acc_transpose_blocks_kernels 16440 16.4 0.209 0.214 10.763 10.842 multiply_cannon_multrec 16440 15.4 3.957 5.183 9.724 10.805 mp_waitall_1 139946 16.5 7.862 10.798 7.862 10.798 jit_kernel_transpose 5 15.6 10.554 10.630 10.554 10.630 qs_ot_get_derivative 99 11.5 0.001 0.001 9.911 10.014 init_scf_loop 11 6.9 0.001 0.004 9.962 9.963 prepare_preconditioner 11 7.9 0.000 0.000 8.081 8.100 make_preconditioner 11 8.9 0.000 0.002 8.081 8.100 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.302 7.739 multiply_cannon_metrocomm3 16440 15.4 0.043 0.043 4.314 7.211 sum_up_and_integrate 110 10.3 0.061 0.062 7.080 7.093 integrate_v_rspace 110 11.3 0.003 0.004 7.019 7.032 qs_ot_get_p 110 10.4 0.001 0.001 6.671 6.785 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.732 6.744 calculate_rho_elec 110 8.6 0.059 0.060 6.732 6.743 dbcsr_mm_accdrv_process 34862 16.1 4.720 5.367 5.620 5.747 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.956 5.391 apply_single 110 13.6 0.000 0.000 4.955 5.391 make_m2s 4110 13.4 0.050 0.051 4.937 5.341 make_images 4110 14.4 0.393 0.510 4.822 5.227 density_rs2pw 110 9.6 0.005 0.005 3.723 4.987 qs_ot_p2m_diag 48 11.0 0.042 0.045 4.756 4.761 rs_pw_transfer 902 11.9 0.010 0.012 3.461 4.688 ot_diis_step 99 11.5 0.011 0.011 4.420 4.421 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.382 4.383 multiply_cannon_sync_h2d 16440 15.4 3.686 4.319 3.686 4.319 pw_transfer 1331 11.6 0.066 0.075 4.008 4.030 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.901 3.924 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.283 3.905 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.733 3.741 cp_fm_diag_elpa_base 48 14.0 3.658 3.691 3.731 3.739 grid_integrate_task_list 110 12.3 3.187 3.436 3.187 3.436 make_images_data 4110 15.4 0.043 0.048 2.771 3.378 hybrid_alltoall_any 4261 16.3 0.106 0.377 2.432 3.318 wfi_extrapolate 11 7.9 0.001 0.001 3.292 3.292 cp_fm_cholesky_invert 11 10.9 3.277 3.283 3.277 3.283 fft_wrap_pw1pw2_140 451 13.1 0.637 0.650 3.219 3.243 potential_pw2rs 110 12.3 0.011 0.011 2.737 2.758 fft3d_ps 1111 14.6 1.090 1.102 2.721 2.747 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.683 2.738 mp_waitany 17072 13.8 1.334 2.655 1.334 2.655 calculate_dm_sparse 110 9.5 0.001 0.001 2.608 2.647 mp_alltoall_d11v 2046 13.8 2.072 2.619 2.072 2.619 grid_collocate_task_list 110 9.6 2.129 2.491 2.129 2.491 multiply_cannon_metrocomm4 14385 15.4 0.046 0.049 0.865 2.351 rs_pw_transfer_RS2PW_140 121 11.5 0.178 0.183 0.991 2.242 mp_irecv_dv 48980 15.7 0.796 2.224 0.796 2.224 dbcsr_complete_redistribute 325 12.2 0.323 0.346 1.711 2.214 mp_sum_l 6594 12.7 1.624 2.212 1.624 2.212 cp_fm_cholesky_decompose 22 10.9 2.096 2.120 2.096 2.120 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.031 2.032 cp_fm_upper_to_full 70 14.2 1.432 1.897 1.432 1.897 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.796 1.811 mp_allgather_i34 2055 14.4 0.652 1.753 0.652 1.753 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.148 1.627 jit_kernel_multiply 8 17.1 0.512 1.542 0.512 1.542 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.523 1.532 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=75.739000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.000000, yerr=8.056618 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 738.205696E+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 0.036 0.052 75.777 75.778 qs_mol_dyn_low 1 2.0 0.003 0.003 75.339 75.348 qs_forces 11 3.9 0.003 0.003 75.207 75.207 qs_energies 11 4.9 0.001 0.005 71.728 71.732 scf_env_do_scf 11 5.9 0.003 0.022 53.284 53.286 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.635 41.638 dbcsr_multiply_generic 2055 12.4 0.113 0.117 39.601 39.828 velocity_verlet 10 3.0 0.002 0.003 37.191 37.196 multiply_cannon 2055 13.4 0.244 0.271 32.555 33.679 multiply_cannon_loop 2055 14.4 0.893 0.915 31.101 31.726 qs_scf_new_mos 99 7.5 0.001 0.001 26.484 26.591 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.484 26.590 ot_scf_mini 99 9.5 0.003 0.004 24.860 24.963 init_scf_run 11 5.9 0.000 0.001 15.673 15.673 scf_env_initial_rho_setup 11 6.9 0.001 0.002 15.672 15.673 ot_mini 99 10.5 0.001 0.001 14.093 14.212 multiply_cannon_multrec 24660 15.4 4.261 6.870 12.692 13.899 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 12.917 12.919 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.542 12.578 calculate_first_density_matrix 1 7.0 0.000 0.002 12.551 12.554 rebuild_ks_matrix 110 8.3 0.000 0.000 12.291 12.385 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.291 12.384 acc_transpose_blocks 24660 15.4 0.104 0.106 11.535 11.620 init_scf_loop 11 6.9 0.001 0.003 11.605 11.606 acc_transpose_blocks_kernels 24660 16.4 0.306 0.311 10.876 10.955 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.833 10.915 jit_kernel_transpose 5 15.6 10.570 10.646 10.570 10.646 qs_ot_get_derivative 99 11.5 0.001 0.001 9.934 10.034 prepare_preconditioner 11 7.9 0.000 0.000 9.848 9.864 make_preconditioner 11 8.9 0.000 0.002 9.848 9.864 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.065 9.518 dbcsr_mm_accdrv_process 52304 16.0 7.092 8.527 8.283 9.210 sum_up_and_integrate 110 10.3 0.067 0.070 6.583 6.596 integrate_v_rspace 110 11.3 0.003 0.004 6.515 6.530 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.177 6.185 calculate_rho_elec 110 8.6 0.078 0.082 6.176 6.185 mp_waitall_1 121746 16.5 4.319 6.131 4.319 6.131 qs_ot_get_p 110 10.4 0.001 0.001 5.758 5.906 make_m2s 4110 13.4 0.059 0.062 5.394 5.728 make_images 4110 14.4 0.581 0.705 5.254 5.585 cp_fm_upper_to_full 70 14.2 3.308 4.800 3.308 4.800 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.056 4.144 apply_single 110 13.6 0.000 0.000 4.056 4.144 ot_diis_step 99 11.5 0.011 0.011 4.120 4.120 qs_ot_p2m_diag 48 11.0 0.056 0.065 3.973 3.988 dbcsr_complete_redistribute 325 12.2 0.416 0.456 2.670 3.806 pw_transfer 1331 11.6 0.066 0.075 3.748 3.779 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.641 3.678 density_rs2pw 110 9.6 0.004 0.005 3.067 3.587 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.495 3.496 grid_integrate_task_list 110 12.3 3.275 3.457 3.275 3.457 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.286 3.342 multiply_cannon_sync_h2d 24660 15.4 3.180 3.305 3.180 3.305 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.383 3.270 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.134 3.246 fft_wrap_pw1pw2_140 451 13.1 0.670 0.690 3.106 3.145 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.037 3.091 make_images_data 4110 15.4 0.045 0.050 2.698 3.038 hybrid_alltoall_any 4261 16.3 0.121 0.457 2.295 3.024 wfi_extrapolate 11 7.9 0.001 0.001 3.019 3.020 rs_pw_transfer 902 11.9 0.010 0.011 2.476 3.014 calculate_dm_sparse 110 9.5 0.001 0.001 2.940 2.968 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.956 2.966 cp_fm_diag_elpa_base 48 14.0 2.808 2.865 2.953 2.964 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.774 2.871 mp_alltoall_i22 605 13.7 1.647 2.801 1.647 2.801 cp_fm_cholesky_invert 11 10.9 2.693 2.700 2.693 2.700 grid_collocate_task_list 110 9.6 2.221 2.465 2.221 2.465 fft3d_ps 1111 14.6 1.084 1.116 2.402 2.422 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.285 2.286 potential_pw2rs 110 12.3 0.012 0.013 2.213 2.220 mp_alltoall_d11v 2046 13.8 1.770 2.074 1.770 2.074 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.715 1.748 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.721 cp_fm_cholesky_decompose 22 10.9 1.671 1.718 1.671 1.718 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.704 1.715 mp_waitany 13376 13.8 1.083 1.586 1.083 1.586 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.551 1.566 multiply_cannon_metrocomm4 20550 15.4 0.060 0.063 0.829 1.556 mp_allgather_i34 2055 14.4 0.547 1.545 0.547 1.545 mp_sum_l 6594 12.7 0.976 1.536 0.976 1.536 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=75.778000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=697.181818, yerr=9.907006 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 826.802176E+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 0.030 0.034 66.074 66.075 qs_mol_dyn_low 1 2.0 0.003 0.003 65.805 65.827 qs_forces 11 3.9 0.003 0.003 65.172 65.173 qs_energies 11 4.9 0.001 0.001 61.466 61.470 scf_env_do_scf 11 5.9 0.001 0.001 43.024 43.024 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 35.307 35.308 dbcsr_multiply_generic 2055 12.4 0.103 0.108 32.826 32.960 velocity_verlet 10 3.0 0.002 0.002 31.709 31.747 multiply_cannon 2055 13.4 0.247 0.259 27.406 28.798 multiply_cannon_loop 2055 14.4 0.323 0.336 26.067 26.393 qs_scf_new_mos 99 7.5 0.001 0.001 20.228 20.276 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.227 20.276 ot_scf_mini 99 9.5 0.002 0.002 19.001 19.021 init_scf_run 11 5.9 0.000 0.001 15.300 15.300 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.299 15.300 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 12.635 12.637 calculate_first_density_matrix 1 7.0 0.001 0.007 12.446 12.448 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.257 12.273 rebuild_ks_matrix 110 8.3 0.000 0.000 11.929 11.963 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.928 11.963 acc_transpose_blocks 8220 15.4 0.036 0.037 10.952 10.985 acc_transpose_blocks_kernels 8220 16.4 0.110 0.114 10.710 10.742 jit_kernel_transpose 5 15.6 10.601 10.631 10.601 10.631 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.573 10.604 ot_mini 99 10.5 0.001 0.001 10.284 10.302 multiply_cannon_multrec 8220 15.4 3.223 4.516 7.481 8.588 mp_waitall_1 103326 16.6 6.036 7.727 6.036 7.727 init_scf_loop 11 6.9 0.000 0.000 7.670 7.672 sum_up_and_integrate 110 10.3 0.080 0.082 6.523 6.537 qs_ot_get_derivative 99 11.5 0.001 0.001 6.484 6.504 integrate_v_rspace 110 11.3 0.003 0.003 6.443 6.456 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.338 6.350 calculate_rho_elec 110 8.6 0.115 0.115 6.338 6.349 prepare_preconditioner 11 7.9 0.000 0.000 6.013 6.017 make_preconditioner 11 8.9 0.000 0.000 6.013 6.017 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.605 5.680 dbcsr_mm_accdrv_process 17442 15.9 2.931 4.021 4.129 5.048 qs_ot_get_p 110 10.4 0.001 0.001 4.792 4.817 make_m2s 4110 13.4 0.039 0.040 4.178 4.465 make_images 4110 14.4 0.640 0.696 4.050 4.338 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.023 4.335 pw_transfer 1331 11.6 0.066 0.071 3.898 3.912 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.791 3.808 ot_diis_step 99 11.5 0.012 0.012 3.778 3.778 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.689 3.724 apply_single 110 13.6 0.000 0.000 3.689 3.724 grid_integrate_task_list 110 12.3 3.353 3.546 3.353 3.546 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.447 3.450 density_rs2pw 110 9.6 0.004 0.005 3.039 3.413 fft_wrap_pw1pw2_140 451 13.1 0.833 0.848 3.273 3.294 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.142 3.143 multiply_cannon_sync_h2d 8220 15.4 2.910 3.074 2.910 3.074 cp_fm_cholesky_invert 11 10.9 2.905 2.909 2.905 2.909 make_images_data 4110 15.4 0.038 0.043 2.377 2.804 hybrid_alltoall_any 4261 16.3 0.201 0.873 2.381 2.789 wfi_extrapolate 11 7.9 0.001 0.001 2.751 2.751 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.674 2.675 rs_pw_transfer 902 11.9 0.010 0.010 2.214 2.612 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.566 2.573 cp_fm_diag_elpa_base 48 14.0 2.507 2.529 2.564 2.571 grid_collocate_task_list 110 9.6 2.315 2.570 2.315 2.570 calculate_dm_sparse 110 9.5 0.001 0.001 2.513 2.553 fft3d_ps 1111 14.6 1.135 1.164 2.337 2.353 potential_pw2rs 110 12.3 0.015 0.015 2.070 2.075 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.784 1.991 mp_alltoall_d11v 2046 13.8 1.695 1.965 1.695 1.965 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.871 1.889 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.767 1.778 cp_fm_cholesky_decompose 22 10.9 1.685 1.697 1.685 1.697 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.685 1.689 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.495 1.615 mp_allgather_i34 2055 14.4 0.520 1.589 0.520 1.589 dbcsr_complete_redistribute 325 12.2 0.559 0.578 1.425 1.527 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.486 1.499 mp_waitany 9240 13.8 1.075 1.492 1.075 1.492 qs_create_task_list 11 7.9 0.001 0.001 1.216 1.323 generate_qs_task_list 11 8.9 0.375 0.444 1.216 1.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=66.075000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=779.818182, yerr=11.360363 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 1.347555E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.041 97.251 97.251 qs_mol_dyn_low 1 2.0 0.003 0.003 96.879 96.892 qs_forces 11 3.9 0.003 0.004 96.810 96.811 qs_energies 11 4.9 0.001 0.001 92.584 92.586 scf_env_do_scf 11 5.9 0.001 0.001 72.505 72.505 velocity_verlet 10 3.0 0.002 0.002 55.857 55.863 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.264 44.266 dbcsr_multiply_generic 2055 12.4 0.119 0.123 38.452 38.490 multiply_cannon 2055 13.4 0.343 0.355 31.494 32.463 multiply_cannon_loop 2055 14.4 0.343 0.346 29.695 30.172 init_scf_loop 11 6.9 0.000 0.000 28.169 28.172 prepare_preconditioner 11 7.9 0.000 0.000 26.151 26.155 make_preconditioner 11 8.9 0.000 0.000 26.151 26.154 qs_scf_new_mos 99 7.5 0.001 0.001 25.907 25.933 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.906 25.933 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.374 25.640 ot_scf_mini 99 9.5 0.002 0.002 24.159 24.178 cp_fm_upper_to_full 70 14.2 12.543 18.055 12.543 18.055 init_scf_run 11 5.9 0.000 0.001 15.797 15.797 scf_env_initial_rho_setup 11 6.9 0.001 0.001 15.796 15.797 rebuild_ks_matrix 110 8.3 0.000 0.000 14.167 14.172 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.166 14.171 ot_mini 99 10.5 0.001 0.001 13.455 13.466 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 12.888 12.890 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.813 12.818 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.407 12.410 calculate_first_density_matrix 1 7.0 0.000 0.000 12.338 12.339 acc_transpose_blocks 8220 15.4 0.035 0.036 10.922 10.936 acc_transpose_blocks_kernels 8220 16.4 0.110 0.111 10.680 10.693 jit_kernel_transpose 5 15.6 10.570 10.582 10.570 10.582 dbcsr_complete_redistribute 325 12.2 1.014 1.041 7.335 10.461 multiply_cannon_multrec 8220 15.4 4.378 4.578 9.583 9.652 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.324 9.451 qs_ot_get_derivative 99 11.5 0.001 0.001 8.932 8.952 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.761 8.864 mp_alltoall_i22 605 13.7 5.386 8.509 5.386 8.509 mp_waitall_1 84994 16.7 7.488 8.350 7.488 8.350 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.788 7.824 calculate_rho_elec 110 8.6 0.224 0.226 7.788 7.824 sum_up_and_integrate 110 10.3 0.150 0.151 7.382 7.397 integrate_v_rspace 110 11.3 0.004 0.004 7.232 7.247 make_m2s 4110 13.4 0.042 0.043 5.260 5.742 make_images 4110 14.4 0.883 0.930 5.073 5.555 qs_ot_get_p 110 10.4 0.001 0.001 5.513 5.526 dbcsr_mm_accdrv_process 11614 15.7 3.481 4.325 5.063 5.316 cp_fm_cholesky_invert 11 10.9 5.290 5.294 5.290 5.294 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.706 5.201 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.652 5.101 apply_single 110 13.6 0.000 0.000 4.652 5.101 pw_transfer 1331 11.6 0.075 0.076 5.087 5.094 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.970 4.976 ot_diis_step 99 11.5 0.015 0.015 4.501 4.502 fft_wrap_pw1pw2_140 451 13.1 1.335 1.339 4.322 4.329 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.022 4.030 multiply_cannon_sync_h2d 8220 15.4 3.948 3.959 3.948 3.959 density_rs2pw 110 9.6 0.004 0.004 3.763 3.806 grid_integrate_task_list 110 12.3 3.680 3.746 3.680 3.746 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.673 3.673 hybrid_alltoall_any 4261 16.3 0.256 0.552 2.858 3.591 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.589 3.589 make_images_data 4110 15.4 0.041 0.044 2.851 3.477 wfi_extrapolate 11 7.9 0.001 0.001 3.337 3.337 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.840 3.286 calculate_dm_sparse 110 9.5 0.001 0.001 3.150 3.176 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.994 2.995 cp_fm_diag_elpa_base 48 14.0 2.456 2.655 2.993 2.993 fft3d_ps 1111 14.6 1.301 1.310 2.902 2.909 grid_collocate_task_list 110 9.6 2.672 2.690 2.672 2.690 potential_pw2rs 110 12.3 0.021 0.021 2.453 2.457 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.394 2.403 rs_pw_transfer 902 11.9 0.010 0.011 2.322 2.342 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.179 2.247 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.191 mp_alltoall_d11v 2046 13.8 1.969 2.067 1.969 2.067 cp_fm_cholesky_decompose 22 10.9 2.024 2.049 2.024 2.049 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.958 1.959 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=97.251000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1215.090909, yerr=50.887495 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 630.820864E+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 1543600. 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 0.017 0.032 227.738 227.740 qs_mol_dyn_low 1 2.0 0.003 0.004 227.256 227.269 qs_forces 11 3.9 0.004 0.005 227.165 227.166 qs_energies 11 4.9 0.001 0.001 221.333 221.345 scf_env_do_scf 11 5.9 0.001 0.001 194.019 194.022 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 171.227 171.230 dbcsr_multiply_generic 2507 12.6 0.186 0.191 136.363 137.900 velocity_verlet 10 3.0 0.001 0.001 129.703 129.704 qs_scf_new_mos 117 7.6 0.001 0.001 128.610 128.986 qs_scf_loop_do_ot 117 8.6 0.001 0.001 128.609 128.985 ot_scf_mini 117 9.6 0.003 0.003 121.996 122.321 multiply_cannon 2507 13.6 0.239 0.247 111.781 114.575 multiply_cannon_loop 2507 14.6 2.106 2.150 109.334 112.130 ot_mini 117 10.6 0.001 0.001 67.134 67.516 multiply_cannon_multrec 60168 15.6 33.281 36.000 41.512 44.323 qs_ot_get_derivative 117 11.6 0.001 0.001 42.026 42.376 rebuild_ks_matrix 128 8.3 0.001 0.001 35.205 35.793 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 35.204 35.792 mp_waitall_1 267128 16.5 30.098 33.197 30.098 33.197 qs_ot_get_p 128 10.4 0.001 0.001 32.616 33.062 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.544 32.066 multiply_cannon_sync_h2d 60168 15.6 27.355 30.063 27.355 30.063 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.542 26.147 apply_single 128 13.6 0.001 0.001 24.542 26.146 qs_ot_p2m_diag 83 11.4 0.079 0.091 25.753 25.808 ot_diis_step 117 11.6 0.008 0.008 24.844 24.846 cp_dbcsr_syevd 83 12.4 0.005 0.005 23.096 23.097 init_scf_run 11 5.9 0.000 0.001 23.019 23.019 scf_env_initial_rho_setup 11 6.9 0.001 0.002 23.018 23.019 init_scf_loop 11 6.9 0.000 0.001 22.712 22.714 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.058 20.295 cp_fm_diag_elpa 83 13.4 0.000 0.001 19.710 19.745 cp_fm_diag_elpa_base 83 14.4 19.612 19.652 19.705 19.741 prepare_preconditioner 11 7.9 0.000 0.000 17.933 17.998 make_preconditioner 11 8.9 0.000 0.000 17.933 17.998 multiply_cannon_metrocomm3 60168 15.6 0.112 0.117 15.602 17.838 make_full_inverse_cholesky 11 9.9 0.000 0.000 17.140 17.332 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 17.028 17.041 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 16.086 16.200 sum_up_and_integrate 128 10.3 0.089 0.106 15.474 15.488 integrate_v_rspace 128 11.3 0.004 0.005 15.385 15.406 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.281 15.403 calculate_rho_elec 128 8.7 0.046 0.065 15.280 15.403 make_m2s 5014 13.6 0.105 0.113 14.977 15.346 make_images 5014 14.6 0.405 0.424 14.798 15.178 calculate_first_density_matrix 1 7.0 0.000 0.000 13.417 13.426 acc_transpose_blocks 60168 15.6 0.303 0.314 13.069 13.270 density_rs2pw 128 9.7 0.007 0.008 8.508 11.904 acc_transpose_blocks_kernels 60168 16.6 0.698 0.721 11.448 11.598 rs_pw_transfer 1046 11.9 0.016 0.019 7.480 11.001 jit_kernel_transpose 5 15.6 10.749 10.886 10.749 10.886 cp_fm_cholesky_invert 11 10.9 10.437 10.446 10.437 10.446 mp_sum_l 7950 12.9 8.328 9.621 8.328 9.621 wfi_extrapolate 11 7.9 0.001 0.001 9.398 9.398 pw_transfer 1547 11.6 0.076 0.090 8.688 8.933 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 8.484 8.731 calculate_dm_sparse 128 9.5 0.001 0.001 8.461 8.581 multiply_cannon_metrocomm1 60168 15.6 0.090 0.095 6.727 8.433 dbcsr_mm_accdrv_process 124484 16.2 3.170 3.283 7.789 8.320 make_images_data 5014 15.6 0.065 0.071 7.313 8.312 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.020 8.244 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.981 8.061 grid_integrate_task_list 128 12.3 6.996 7.560 6.996 7.560 hybrid_alltoall_any 5200 16.5 0.292 2.279 6.310 7.411 fft_wrap_pw1pw2_140 523 13.2 1.266 1.320 6.947 7.218 fft3d_ps 1291 14.7 2.143 2.779 6.257 6.615 mp_waitany 16020 13.9 2.801 6.257 2.801 6.257 grid_collocate_task_list 128 9.7 4.681 5.952 4.681 5.952 mp_alltoall_d11v 2415 14.1 4.593 5.944 4.593 5.944 potential_pw2rs 128 12.3 0.009 0.010 5.731 5.797 rs_pw_transfer_RS2PW_140 139 11.5 0.283 0.297 2.205 5.644 cp_fm_cholesky_decompose 22 10.9 5.242 5.256 5.242 5.256 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=227.740000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.636364, yerr=6.314093 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755942624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 835.768320E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100943E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463835059104 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57958. MP_Allreduce 11128 958. MP_Sync 87 MP_Alltoall 1969 5618855. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.043 206.088 206.088 qs_mol_dyn_low 1 2.0 0.003 0.003 205.709 205.723 qs_forces 11 3.9 0.004 0.005 205.625 205.626 qs_energies 11 4.9 0.001 0.001 198.633 198.646 scf_env_do_scf 11 5.9 0.001 0.001 176.704 176.714 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 140.935 140.938 velocity_verlet 10 3.0 0.001 0.002 125.873 125.874 dbcsr_multiply_generic 2507 12.6 0.188 0.193 103.558 104.749 qs_scf_new_mos 117 7.6 0.001 0.001 99.048 99.615 qs_scf_loop_do_ot 117 8.6 0.001 0.001 99.048 99.614 ot_scf_mini 117 9.6 0.004 0.004 94.176 94.646 multiply_cannon 2507 13.6 0.477 0.529 82.358 86.447 multiply_cannon_loop 2507 14.6 1.249 1.284 78.898 81.485 ot_mini 117 10.6 0.001 0.001 51.088 51.633 mp_waitall_1 214728 16.6 25.587 40.151 25.587 40.151 multiply_cannon_multrec 30084 15.6 21.948 26.230 31.566 36.226 init_scf_loop 11 6.9 0.000 0.000 35.662 35.664 rebuild_ks_matrix 128 8.3 0.001 0.001 34.355 34.864 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 34.355 34.864 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.874 31.348 prepare_preconditioner 11 7.9 0.000 0.000 31.175 31.244 make_preconditioner 11 8.9 0.000 0.000 31.175 31.244 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.794 30.393 qs_ot_get_derivative 117 11.6 0.001 0.002 29.025 29.509 multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 15.701 29.302 qs_ot_get_p 128 10.4 0.001 0.001 24.749 25.455 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.079 23.221 apply_single 128 13.6 0.001 0.001 22.079 23.221 ot_diis_step 117 11.6 0.014 0.015 21.882 21.884 multiply_cannon_sync_h2d 30084 15.6 19.178 21.770 19.178 21.770 qs_ot_p2m_diag 83 11.4 0.188 0.216 19.571 19.619 cp_fm_cholesky_invert 11 10.9 18.305 18.318 18.305 18.318 cp_dbcsr_syevd 83 12.4 0.006 0.006 18.256 18.258 init_scf_run 11 5.9 0.000 0.001 17.001 17.002 scf_env_initial_rho_setup 11 6.9 0.001 0.001 17.001 17.002 make_m2s 5014 13.6 0.092 0.098 15.266 16.831 make_images 5014 14.6 1.168 1.351 15.056 16.619 sum_up_and_integrate 128 10.3 0.116 0.134 15.666 15.698 integrate_v_rspace 128 11.3 0.003 0.004 15.550 15.586 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.138 15.167 calculate_rho_elec 128 8.7 0.089 0.106 15.137 15.166 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.735 14.769 cp_fm_diag_elpa_base 83 14.4 14.442 14.555 14.728 14.757 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.648 12.004 make_images_data 5014 15.6 0.064 0.072 9.063 11.079 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 11.023 11.033 density_rs2pw 128 9.7 0.007 0.008 8.421 10.756 multiply_cannon_metrocomm4 27577 15.6 0.104 0.118 3.816 10.471 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 10.054 10.232 hybrid_alltoall_any 5200 16.5 0.344 1.515 7.715 10.181 mp_irecv_dv 69486 16.3 3.616 10.079 3.616 10.079 dbcsr_mm_accdrv_process 62242 16.2 4.591 5.473 9.079 9.695 rs_pw_transfer 1046 11.9 0.014 0.016 7.133 9.463 pw_transfer 1547 11.6 0.086 0.097 9.275 9.325 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.050 9.105 wfi_extrapolate 11 7.9 0.001 0.001 8.785 8.786 calculate_first_density_matrix 1 7.0 0.000 0.000 8.007 8.009 cp_fm_cholesky_decompose 22 10.9 7.899 7.980 7.899 7.980 fft_wrap_pw1pw2_140 523 13.2 1.337 1.353 7.692 7.764 grid_integrate_task_list 128 12.3 7.155 7.638 7.155 7.638 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.372 7.147 calculate_dm_sparse 128 9.5 0.001 0.001 6.528 6.677 acc_transpose_blocks 30084 15.6 0.143 0.148 6.609 6.643 fft3d_ps 1291 14.7 2.812 2.975 6.351 6.389 mp_sum_l 7950 12.9 4.155 6.276 4.155 6.276 grid_collocate_task_list 128 9.7 4.792 5.965 4.792 5.965 potential_pw2rs 128 12.3 0.015 0.018 5.859 5.893 acc_transpose_blocks_kernels 30084 16.6 0.400 0.408 5.761 5.770 qs_ot_get_orbitals 117 10.6 0.001 0.001 5.456 5.532 jit_kernel_transpose 5 15.6 5.362 5.370 5.362 5.370 mp_alltoall_d11v 2415 14.1 4.430 5.149 4.430 5.149 mp_allgather_i34 2507 14.6 2.016 5.018 2.016 5.018 mp_waitany 11748 13.9 2.660 4.930 2.660 4.930 rs_pw_transfer_RS2PW_140 139 11.5 0.353 0.380 2.140 4.476 dbcsr_complete_redistribute 395 12.7 0.798 0.881 3.461 4.372 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=206.088000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=797.090909, yerr=1.975051 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/17/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 2.928533E+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 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 943.943680E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931531265168 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57952. MP_Allreduce 11127 998. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.112 181.708 181.710 qs_mol_dyn_low 1 2.0 0.003 0.004 181.003 181.040 qs_forces 11 3.9 0.005 0.007 180.881 180.885 qs_energies 11 4.9 0.006 0.031 174.172 174.183 scf_env_do_scf 11 5.9 0.002 0.011 153.621 153.624 scf_env_do_scf_inner_loop 117 6.6 0.012 0.045 118.371 118.372 velocity_verlet 10 3.0 0.002 0.002 112.997 112.999 dbcsr_multiply_generic 2507 12.6 0.179 0.188 85.873 86.827 qs_scf_new_mos 117 7.6 0.001 0.001 80.149 80.451 qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.148 80.450 ot_scf_mini 117 9.6 0.004 0.004 76.032 76.373 multiply_cannon 2507 13.6 0.505 0.522 66.404 70.238 multiply_cannon_loop 2507 14.6 0.860 0.890 63.206 65.666 ot_mini 117 10.6 0.001 0.001 42.209 42.552 init_scf_loop 11 6.9 0.001 0.005 35.142 35.145 mp_waitall_1 170520 16.6 24.397 33.433 24.397 33.433 rebuild_ks_matrix 128 8.3 0.001 0.001 30.716 31.158 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 30.716 31.157 prepare_preconditioner 11 7.9 0.000 0.000 31.106 31.156 make_preconditioner 11 8.9 0.000 0.002 31.106 31.156 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.717 30.153 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.612 28.007 multiply_cannon_multrec 20056 15.6 13.671 16.896 22.381 25.547 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 14.769 23.889 qs_ot_get_derivative 117 11.6 0.001 0.002 22.593 22.938 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.613 20.608 apply_single 128 13.6 0.001 0.001 19.613 20.607 qs_ot_get_p 128 10.4 0.001 0.001 19.258 19.689 ot_diis_step 117 11.6 0.018 0.025 19.518 19.518 multiply_cannon_sync_h2d 20056 15.6 14.318 15.808 14.318 15.808 make_m2s 5014 13.6 0.082 0.088 14.548 15.682 make_images 5014 14.6 1.177 1.284 14.315 15.447 init_scf_run 11 5.9 0.000 0.001 15.395 15.395 scf_env_initial_rho_setup 11 6.9 0.001 0.002 15.395 15.395 qs_ot_p2m_diag 83 11.4 0.266 0.273 15.030 15.036 sum_up_and_integrate 128 10.3 0.132 0.144 14.597 14.626 cp_fm_cholesky_invert 11 10.9 14.505 14.514 14.505 14.514 integrate_v_rspace 128 11.3 0.004 0.005 14.465 14.490 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.407 14.429 calculate_rho_elec 128 8.7 0.132 0.148 14.406 14.428 cp_dbcsr_syevd 83 12.4 0.010 0.042 14.021 14.022 cp_fm_diag_elpa 83 13.4 0.001 0.001 10.791 10.814 cp_fm_diag_elpa_base 83 14.4 10.351 10.511 10.768 10.787 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 10.299 10.303 make_images_data 5014 15.6 0.059 0.067 8.909 10.293 hybrid_alltoall_any 5200 16.5 0.436 1.983 7.842 9.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.002 9.370 9.523 density_rs2pw 128 9.7 0.007 0.008 7.145 9.333 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.863 9.114 multiply_cannon_metrocomm4 17549 15.6 0.062 0.073 3.393 8.843 pw_transfer 1547 11.6 0.086 0.104 8.676 8.777 mp_irecv_dv 50230 16.2 3.271 8.602 3.271 8.602 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 8.451 8.557 dbcsr_mm_accdrv_process 41502 16.2 4.957 5.336 8.151 8.278 calculate_first_density_matrix 1 7.0 0.001 0.003 7.730 7.732 grid_integrate_task_list 128 12.3 7.294 7.715 7.294 7.715 fft_wrap_pw1pw2_140 523 13.2 1.418 1.442 7.474 7.591 rs_pw_transfer 1046 11.9 0.014 0.015 5.295 7.483 cp_fm_cholesky_decompose 22 10.9 7.418 7.468 7.418 7.468 wfi_extrapolate 11 7.9 0.001 0.001 7.459 7.459 cp_fm_upper_to_full 105 14.8 5.739 7.316 5.739 7.316 dbcsr_complete_redistribute 395 12.7 1.183 1.223 4.674 6.440 acc_transpose_blocks 20056 15.6 0.094 0.097 6.200 6.219 calculate_dm_sparse 128 9.5 0.001 0.001 5.724 5.801 grid_collocate_task_list 128 9.7 4.991 5.703 4.991 5.703 fft3d_ps 1291 14.7 2.741 2.965 5.566 5.647 acc_transpose_blocks_kernels 20056 16.6 0.267 0.272 5.609 5.617 jit_kernel_transpose 5 15.6 5.342 5.349 5.342 5.349 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.493 5.256 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.605 5.214 mp_alltoall_d11v 2415 14.1 4.370 5.019 4.370 5.019 potential_pw2rs 128 12.3 0.020 0.023 4.690 4.705 mp_waitany 11748 13.9 2.383 4.589 2.383 4.589 mp_allgather_i34 2507 14.6 1.702 4.469 1.702 4.469 mp_sum_l 7950 12.9 3.112 4.422 3.112 4.422 rs_pw_transfer_RS2PW_140 139 11.5 0.333 0.358 1.958 4.130 transfer_fm_to_dbcsr 11 9.9 0.018 0.027 2.370 4.123 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.007 4.046 mp_alltoall_i22 716 14.1 1.999 3.967 1.999 3.967 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 3.824 3.826 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.604 3.653 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=181.710000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=894.818182, yerr=7.468944 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.175179E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58275. MP_Allreduce 11070 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.058 210.481 210.483 qs_mol_dyn_low 1 2.0 0.003 0.006 209.970 210.004 qs_forces 11 3.9 0.004 0.006 209.841 209.848 qs_energies 11 4.9 0.002 0.006 202.497 202.505 scf_env_do_scf 11 5.9 0.001 0.003 175.132 175.140 velocity_verlet 10 3.0 0.004 0.021 132.193 132.196 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 124.952 124.955 dbcsr_multiply_generic 2485 12.5 0.183 0.189 90.756 91.486 qs_scf_new_mos 116 7.6 0.001 0.001 86.022 86.333 qs_scf_loop_do_ot 116 8.6 0.001 0.002 86.021 86.332 ot_scf_mini 116 9.6 0.003 0.005 81.338 81.635 multiply_cannon 2485 13.5 0.546 0.578 64.556 67.739 multiply_cannon_loop 2485 14.5 1.177 1.199 60.614 62.399 init_scf_loop 11 6.9 0.001 0.004 50.036 50.039 prepare_preconditioner 11 7.9 0.000 0.000 45.833 45.864 make_preconditioner 11 8.9 0.000 0.002 45.832 45.864 make_full_inverse_cholesky 11 9.9 0.012 0.023 39.275 44.460 ot_mini 116 10.6 0.001 0.002 43.603 43.873 rebuild_ks_matrix 127 8.3 0.001 0.001 30.463 30.790 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.020 30.462 30.789 multiply_cannon_multrec 29820 15.5 14.088 19.359 25.884 30.619 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.394 27.677 mp_waitall_1 146592 16.7 18.213 27.527 18.213 27.527 qs_ot_get_derivative 116 11.6 0.001 0.002 24.075 24.376 qs_ot_get_p 127 10.4 0.001 0.001 23.898 24.211 make_m2s 4970 13.5 0.095 0.098 21.633 22.748 make_images 4970 14.5 1.955 2.344 21.332 22.447 init_scf_run 11 5.9 0.000 0.001 21.311 21.312 scf_env_initial_rho_setup 11 6.9 0.001 0.002 21.310 21.312 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.987 19.515 apply_single 127 13.6 0.001 0.001 18.987 19.515 ot_diis_step 116 11.6 0.018 0.021 19.409 19.410 qs_ot_p2m_diag 82 11.4 0.339 0.385 19.317 19.368 cp_fm_cholesky_invert 11 10.9 18.150 18.160 18.150 18.160 cp_dbcsr_syevd 82 12.4 0.005 0.007 17.968 17.969 cp_fm_upper_to_full 104 14.8 11.807 17.397 11.807 17.397 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.783 15.809 calculate_rho_elec 127 8.7 0.174 0.190 15.782 15.809 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 15.564 15.626 sum_up_and_integrate 127 10.3 0.139 0.148 15.285 15.309 integrate_v_rspace 127 11.3 0.004 0.004 15.146 15.173 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.299 14.837 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 14.355 14.465 cp_fm_diag_elpa 82 13.4 0.001 0.001 14.448 14.457 cp_fm_diag_elpa_base 82 14.4 13.404 13.746 14.439 14.448 make_images_data 4970 15.5 0.061 0.066 11.478 13.508 dbcsr_complete_redistribute 393 12.7 1.497 1.629 9.348 13.273 calculate_first_density_matrix 1 7.0 0.000 0.002 12.839 12.846 hybrid_alltoall_any 5155 16.4 0.526 2.202 10.177 12.304 multiply_cannon_sync_h2d 29820 15.5 11.564 12.195 11.564 12.195 dbcsr_mm_accdrv_process 61748 16.2 7.272 8.251 11.373 11.938 copy_fm_to_dbcsr 208 11.6 0.001 0.002 7.870 11.786 acc_transpose_blocks 29820 15.5 0.134 0.136 11.728 11.769 acc_transpose_blocks_kernels 29820 16.5 0.385 0.392 10.847 10.873 jit_kernel_transpose 5 15.6 10.462 10.486 10.462 10.486 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.117 10.340 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.535 10.314 mp_alltoall_i22 712 14.1 5.778 9.623 5.778 9.623 pw_transfer 1535 11.6 0.086 0.099 9.525 9.598 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.300 9.379 density_rs2pw 127 9.7 0.007 0.008 7.811 9.159 cp_fm_cholesky_decompose 22 10.9 8.691 8.790 8.691 8.790 wfi_extrapolate 11 7.9 0.001 0.001 8.226 8.227 fft_wrap_pw1pw2_140 519 13.2 1.548 1.584 8.038 8.123 grid_integrate_task_list 127 12.3 7.410 7.934 7.410 7.934 rs_pw_transfer 1038 11.9 0.013 0.014 5.693 7.116 multiply_cannon_metrocomm4 24850 15.5 0.079 0.091 2.776 6.957 mp_irecv_dv 75445 16.2 2.630 6.692 2.630 6.692 mp_alltoall_d11v 2401 14.1 5.677 6.649 5.677 6.649 calculate_dm_sparse 127 9.5 0.001 0.001 6.400 6.511 fft3d_ps 1281 14.7 2.815 2.899 6.248 6.300 grid_collocate_task_list 127 9.7 5.109 5.838 5.109 5.838 potential_pw2rs 127 12.3 0.023 0.024 5.063 5.085 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.701 4.778 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 4.521 4.521 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.286 4.350 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=210.483000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1097.636364, yerr=29.918899 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1973537472512 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 1992006770688 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 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 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 94.243766E+12 0.0% 0.0% 100.0% flops max/rank 5.910792E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806547424 0.0% 0.0% 100.0% number of processed stacks 1978768 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 145.661668E+12 ------------------------------------------------------------------------------- # multiplications 2534 max memory usage/rank 1.522700E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 243264 MPI messages size (bytes): total size 1.342058E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.516879E+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 115488 60548972544 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726592540656 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9025 51. MP_Alltoall 9734 793691. MP_ISend 40500 2096702. MP_IRecv 40500 2095807. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57652. MP_Allreduce 11179 1163. MP_Sync 88 MP_Alltoall 1724 18848021. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.038 195.766 195.768 qs_mol_dyn_low 1 2.0 0.003 0.003 195.301 195.320 qs_forces 11 3.9 0.004 0.004 195.185 195.193 qs_energies 11 4.9 0.001 0.001 187.357 187.366 scf_env_do_scf 11 5.9 0.001 0.001 160.695 160.702 velocity_verlet 10 3.0 0.002 0.002 122.852 122.857 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 121.798 121.799 dbcsr_multiply_generic 2534 12.6 0.181 0.193 85.837 86.397 qs_scf_new_mos 118 7.6 0.001 0.001 81.185 81.323 qs_scf_loop_do_ot 118 8.6 0.001 0.001 81.185 81.322 ot_scf_mini 118 9.6 0.004 0.004 76.608 76.696 multiply_cannon 2534 13.6 0.585 0.627 64.399 69.247 multiply_cannon_loop 2534 14.6 0.451 0.463 59.399 60.388 ot_mini 118 10.6 0.001 0.001 41.587 41.676 init_scf_loop 11 6.9 0.000 0.000 38.743 38.746 mp_waitall_1 127116 16.7 27.814 35.027 27.814 35.027 prepare_preconditioner 11 7.9 0.000 0.000 34.684 34.716 make_preconditioner 11 8.9 0.000 0.000 34.684 34.716 make_full_inverse_cholesky 11 9.9 0.016 0.028 32.535 32.837 rebuild_ks_matrix 129 8.3 0.001 0.001 31.157 31.230 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 31.157 31.230 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.211 28.282 qs_ot_get_p 129 10.4 0.001 0.001 21.661 21.757 qs_ot_get_derivative 118 11.6 0.002 0.002 21.360 21.453 multiply_cannon_multrec 10136 15.6 10.515 14.435 17.884 20.731 ot_diis_step 118 11.6 0.020 0.020 20.159 20.160 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.703 20.038 apply_single 129 13.6 0.001 0.001 19.703 20.038 make_m2s 5068 13.6 0.068 0.071 17.545 19.947 cp_fm_cholesky_invert 11 10.9 19.896 19.904 19.896 19.904 init_scf_run 11 5.9 0.000 0.001 19.659 19.659 scf_env_initial_rho_setup 11 6.9 0.001 0.002 19.659 19.659 make_images 5068 14.6 2.325 2.823 17.235 19.636 multiply_cannon_metrocomm3 10136 15.6 0.024 0.025 11.985 19.094 qs_ot_p2m_diag 84 11.4 0.502 0.508 17.496 17.517 qs_rho_update_rho_low 129 7.7 0.001 0.001 16.445 16.488 calculate_rho_elec 129 8.7 0.261 0.271 16.444 16.488 cp_dbcsr_syevd 84 12.4 0.005 0.006 16.193 16.196 sum_up_and_integrate 129 10.3 0.182 0.193 15.898 15.944 integrate_v_rspace 129 11.3 0.004 0.004 15.715 15.770 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 13.985 14.004 make_images_data 5068 15.6 0.051 0.061 10.725 13.666 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 12.844 12.872 cp_fm_diag_elpa 84 13.4 0.000 0.000 12.770 12.780 cp_fm_diag_elpa_base 84 14.4 12.471 12.604 12.766 12.776 hybrid_alltoall_any 5255 16.5 0.824 3.618 10.339 12.561 multiply_cannon_sync_h2d 10136 15.6 11.721 12.235 11.721 12.235 calculate_first_density_matrix 1 7.0 0.000 0.000 11.422 11.425 pw_transfer 1559 11.6 0.087 0.097 10.088 10.116 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.861 9.896 acc_transpose_blocks 10136 15.6 0.046 0.047 9.576 9.680 acc_transpose_blocks_kernels 10136 16.6 0.137 0.141 9.222 9.315 jit_kernel_transpose 5 15.6 9.085 9.177 9.085 9.177 cp_fm_cholesky_decompose 22 10.9 9.034 9.155 9.034 9.155 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 8.741 8.807 density_rs2pw 129 9.7 0.006 0.006 7.704 8.616 fft_wrap_pw1pw2_140 527 13.2 1.924 1.958 8.520 8.559 multiply_cannon_metrocomm1 10136 15.6 0.029 0.029 5.562 8.536 grid_integrate_task_list 129 12.3 7.805 8.306 7.805 8.306 wfi_extrapolate 11 7.9 0.001 0.001 7.998 7.998 mp_allgather_i34 2534 14.6 3.170 7.986 3.170 7.986 dbcsr_mm_accdrv_process 20954 16.1 2.703 3.431 7.000 7.688 calculate_dm_sparse 129 9.5 0.001 0.001 6.309 6.377 fft3d_ps 1301 14.7 2.783 2.858 6.313 6.355 mp_alltoall_d11v 2429 14.1 5.673 6.351 5.673 6.351 grid_collocate_task_list 129 9.7 5.512 6.198 5.512 6.198 rs_pw_transfer 1054 12.0 0.013 0.014 5.067 5.995 dbcsr_complete_redistribute 397 12.7 2.109 2.170 5.439 5.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.331 5.334 potential_pw2rs 129 12.3 0.026 0.027 5.020 5.036 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=195.768000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1413.636364, yerr=43.699954 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1399805079552 0.0% 0.0% 100.0% flops 32 x 32 x 32 1906965479424 0.0% 0.0% 100.0% flops 22 x 9 x 32 1943685697536 0.0% 0.0% 100.0% flops 9 x 22 x 32 1949315715072 0.0% 0.0% 100.0% flops 22 x 22 x 32 2694948675584 0.0% 0.0% 100.0% flops 32 x 32 x 9 4338990710784 0.0% 0.0% 100.0% flops 32 x 32 x 22 5303210868736 0.0% 0.0% 100.0% flops 9 x 32 x 32 5347334946816 0.0% 0.0% 100.0% flops 22 x 32 x 32 6535631601664 0.0% 0.0% 100.0% flops 9 x 32 x 9 11360516530176 0.0% 0.0% 100.0% flops 22 x 32 x 9 14909208551424 0.0% 0.0% 100.0% flops 9 x 32 x 22 14909208551424 0.0% 0.0% 100.0% flops 22 x 32 x 22 19481731219456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.080554E+12 0.0% 0.0% 100.0% flops max/rank 11.516854E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6655093664 0.0% 0.0% 100.0% number of processed stacks 1931936 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.8 marketing flops 142.438295E+12 ------------------------------------------------------------------------------- # multiplications 2464 max memory usage/rank 3.029975E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 98560 MPI messages size (bytes): total size 1.118682E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.350265E+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 44368 34435235840 4194304 < size <= 16777216 43616 373376942080 16777216 < size 9960 710867166240 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 58738. MP_Allreduce 11152 1503. MP_Sync 87 MP_Alltoall 1688 36934177. MP_SendRecv 1764 218624. MP_ISendRecv 1764 218624. MP_Wait 9654 MP_ISend 6312 1080635. MP_IRecv 6312 1080635. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.047 322.130 322.130 qs_mol_dyn_low 1 2.0 0.003 0.003 321.567 321.584 qs_forces 11 3.9 0.004 0.005 321.433 321.440 qs_energies 11 4.9 0.001 0.001 311.948 311.956 scf_env_do_scf 11 5.9 0.001 0.001 279.334 279.349 velocity_verlet 10 3.0 0.002 0.002 223.033 223.045 scf_env_do_scf_inner_loop 115 6.6 0.003 0.008 149.120 149.122 init_scf_loop 11 6.9 0.000 0.000 129.944 129.947 prepare_preconditioner 11 7.9 0.000 0.000 124.729 124.777 make_preconditioner 11 8.9 0.000 0.000 124.729 124.777 make_full_inverse_cholesky 11 9.9 0.036 0.039 100.660 121.786 qs_scf_new_mos 115 7.6 0.001 0.001 97.592 97.914 qs_scf_loop_do_ot 115 8.6 0.001 0.001 97.591 97.913 dbcsr_multiply_generic 2464 12.5 0.208 0.217 95.509 96.922 ot_scf_mini 115 9.6 0.004 0.004 92.687 92.875 cp_fm_upper_to_full 105 14.8 53.831 76.841 53.831 76.841 multiply_cannon 2464 13.5 0.703 0.763 68.475 70.406 multiply_cannon_loop 2464 14.5 0.467 0.473 64.294 67.607 ot_mini 115 10.6 0.001 0.001 46.980 47.232 dbcsr_complete_redistribute 395 12.7 3.967 4.010 29.967 43.512 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.471 39.969 rebuild_ks_matrix 126 8.3 0.001 0.001 38.636 38.951 qs_ks_build_kohn_sham_matrix 126 9.3 0.017 0.017 38.636 38.951 transfer_fm_to_dbcsr 11 9.9 0.028 0.032 24.022 37.328 cp_fm_cholesky_invert 11 10.9 36.386 36.393 36.386 36.393 mp_waitall_1 101902 16.8 29.567 36.231 29.567 36.231 mp_alltoall_i22 712 14.1 21.970 35.883 21.970 35.883 qs_ks_update_qs_env 126 7.6 0.001 0.001 35.553 35.849 qs_ot_get_p 126 10.4 0.001 0.001 30.041 30.312 qs_ot_get_derivative 115 11.6 0.002 0.002 26.149 26.330 qs_ot_p2m_diag 83 11.4 0.879 0.883 25.330 25.375 cp_dbcsr_syevd 83 12.4 0.006 0.006 23.403 23.407 make_m2s 4928 13.5 0.075 0.079 21.161 22.537 init_scf_run 11 5.9 0.000 0.001 22.373 22.374 scf_env_initial_rho_setup 11 6.9 0.001 0.001 22.373 22.373 multiply_cannon_metrocomm3 9856 15.5 0.023 0.025 19.013 22.148 make_images 4928 14.5 3.710 3.923 20.688 22.065 qs_rho_update_rho_low 126 7.7 0.001 0.001 21.226 21.247 calculate_rho_elec 126 8.7 0.473 0.474 21.225 21.247 ot_diis_step 115 11.6 0.022 0.022 20.724 20.725 apply_preconditioner_dbcsr 126 12.6 0.000 0.000 19.525 20.235 apply_single 126 13.6 0.001 0.001 19.525 20.235 sum_up_and_integrate 126 10.3 0.317 0.321 19.979 20.063 cp_fm_diag_elpa 83 13.4 0.000 0.000 19.841 19.842 cp_fm_diag_elpa_base 83 14.4 15.347 17.033 19.837 19.837 integrate_v_rspace 126 11.3 0.004 0.004 19.662 19.741 multiply_cannon_multrec 9856 15.5 10.444 12.172 17.769 17.899 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 16.018 16.077 multiply_cannon_sync_h2d 9856 15.5 15.411 15.420 15.411 15.420 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 14.066 14.201 make_images_data 4928 15.5 0.056 0.062 11.496 14.043 hybrid_alltoall_any 5114 16.4 1.282 3.000 11.309 13.886 calculate_first_density_matrix 1 7.0 0.000 0.000 12.405 12.406 pw_transfer 1523 11.6 0.091 0.092 12.098 12.119 fft_wrap_pw1pw2 1271 12.7 0.011 0.012 11.866 11.887 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.822 10.977 acc_transpose_blocks 9856 15.5 0.044 0.045 10.531 10.554 cp_fm_cholesky_decompose 22 10.9 10.398 10.441 10.398 10.441 fft_wrap_pw1pw2_140 515 13.2 3.029 3.052 10.404 10.429 acc_transpose_blocks_kernels 9856 16.5 0.133 0.137 10.177 10.192 jit_kernel_transpose 5 15.6 10.043 10.060 10.043 10.060 mp_alltoall_d11v 2399 14.1 8.946 9.888 8.946 9.888 wfi_extrapolate 11 7.9 0.001 0.001 9.663 9.664 dbcsr_mm_accdrv_process 20422 16.0 3.790 5.502 7.087 8.927 density_rs2pw 126 9.7 0.005 0.005 8.656 8.830 grid_integrate_task_list 126 12.3 8.481 8.666 8.481 8.666 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.092 8.093 fft3d_ps 1271 14.7 2.804 2.814 7.017 7.036 calculate_dm_sparse 126 9.5 0.001 0.001 6.757 6.917 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.290 6.448 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=322.130000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2753.818182, yerr=149.674081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 1.259647E+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 42842740. 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 0.022 0.040 101.676 101.677 qs_energies 1 2.0 0.000 0.000 101.149 101.155 ls_scf 1 3.0 0.000 0.000 100.255 100.261 dbcsr_multiply_generic 111 6.7 0.016 0.017 88.936 89.097 multiply_cannon 111 7.7 0.018 0.021 66.690 73.124 multiply_cannon_loop 111 8.7 0.215 0.229 63.221 69.876 ls_scf_main 1 4.0 0.000 0.000 52.474 52.474 density_matrix_trs4 2 5.0 0.002 0.003 47.080 47.150 ls_scf_init_scf 1 4.0 0.000 0.000 44.801 44.802 ls_scf_init_matrix_S 1 5.0 0.000 0.000 43.669 43.716 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 41.536 41.550 mp_waitall_1 11031 10.9 22.713 33.725 22.713 33.725 compute_matrix_preconditioner 1 6.0 0.000 0.001 17.565 17.569 multiply_cannon_multrec 2664 9.7 8.254 9.062 15.727 17.550 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 6.084 16.701 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.390 16.378 multiply_cannon_sync_h2d 2664 9.7 14.094 15.504 14.094 15.504 make_m2s 222 7.7 0.009 0.012 12.991 13.598 make_images 222 8.7 0.101 0.112 12.969 13.578 mp_sum_l 887 5.1 8.721 10.772 8.721 10.772 acc_transpose_blocks 2664 9.7 0.019 0.021 9.963 10.447 acc_transpose_blocks_kernels 2664 10.7 0.037 0.047 9.849 10.327 jit_kernel_transpose 1 13.0 9.811 10.289 9.811 10.289 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 7.922 9.470 make_images_data 222 9.7 0.005 0.006 7.572 8.073 dbcsr_mm_accdrv_process 4760 10.4 0.520 0.610 7.085 8.048 hybrid_alltoall_any 227 10.6 0.219 1.852 6.496 7.729 dbcsr_mm_accdrv_process_sort 4760 11.4 6.366 7.261 6.366 7.261 calculate_norms 4752 9.8 5.619 6.310 5.619 6.310 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.799 4.931 arnoldi_extremal 4 6.8 0.000 0.000 3.498 3.527 arnoldi_normal_ev 4 7.8 0.001 0.002 3.498 3.526 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.038 3.470 mp_irecv_dv 6231 10.9 2.021 3.441 2.021 3.441 build_subspace 16 8.4 0.009 0.012 3.396 3.398 make_images_sizes 222 9.7 0.000 0.000 0.733 3.175 mp_alltoall_i44 222 10.7 0.733 3.174 0.733 3.174 ls_scf_post 1 4.0 0.000 0.000 2.980 2.986 ls_scf_store_result 1 5.0 0.000 0.000 2.796 2.841 dbcsr_special_finalize 555 9.7 0.005 0.006 2.332 2.789 dbcsr_merge_single_wm 555 10.7 0.459 0.592 2.323 2.780 make_images_pack 222 9.7 2.205 2.625 2.207 2.626 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.379 2.613 dbcsr_sort_data 658 11.4 2.123 2.521 2.123 2.521 dbcsr_matrix_vector_mult_local 304 10.0 2.056 2.452 2.058 2.453 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.328 2.380 buffer_matrices_ensure_size 222 8.7 1.754 2.083 1.754 2.083 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=101.677000, 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/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 2.109870E+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 0.040 0.061 100.990 100.992 qs_energies 1 2.0 0.000 0.000 100.390 100.395 ls_scf 1 3.0 0.000 0.001 99.057 99.061 dbcsr_multiply_generic 111 6.7 0.016 0.020 84.487 84.775 multiply_cannon 111 7.7 0.037 0.053 61.248 66.484 multiply_cannon_loop 111 8.7 0.118 0.127 57.998 62.909 ls_scf_main 1 4.0 0.000 0.002 54.516 54.523 density_matrix_trs4 2 5.0 0.002 0.004 48.727 48.953 ls_scf_init_scf 1 4.0 0.000 0.001 40.967 40.969 ls_scf_init_matrix_S 1 5.0 0.000 0.001 39.715 39.820 matrix_sqrt_Newton_Schulz 2 6.5 0.009 0.035 37.294 37.310 mp_waitall_1 9105 10.9 21.969 32.547 21.969 32.547 multiply_cannon_multrec 1332 9.7 13.395 17.017 22.772 27.547 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 12.725 23.742 make_m2s 222 7.7 0.008 0.010 14.900 15.512 make_images 222 8.7 1.589 1.976 14.869 15.483 mp_sum_l 887 5.1 7.041 10.916 7.041 10.916 compute_matrix_preconditioner 1 6.0 0.000 0.001 10.782 10.789 dbcsr_mm_accdrv_process 4041 10.4 0.258 0.443 8.975 10.576 dbcsr_mm_accdrv_process_sort 4041 11.4 8.569 10.133 8.569 10.133 make_images_data 222 9.7 0.004 0.005 8.261 9.256 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 5.748 9.224 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.625 8.724 hybrid_alltoall_any 227 10.6 0.528 2.503 7.670 8.558 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.223 7.690 mp_irecv_dv 3311 11.0 3.202 7.619 3.202 7.619 acc_transpose_blocks 1332 9.7 0.007 0.008 6.413 6.872 calculate_norms 2376 9.8 6.021 6.837 6.021 6.837 acc_transpose_blocks_kernels 1332 10.7 0.018 0.019 6.363 6.822 jit_kernel_transpose 1 13.0 6.345 6.804 6.345 6.804 multiply_cannon_sync_h2d 1332 9.7 4.846 6.069 4.846 6.069 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.045 5.239 arnoldi_extremal 4 6.8 0.000 0.000 4.951 4.974 arnoldi_normal_ev 4 7.8 0.001 0.004 4.951 4.974 build_subspace 16 8.4 0.014 0.020 4.683 4.687 ls_scf_post 1 4.0 0.000 0.001 3.573 3.577 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.281 3.498 ls_scf_store_result 1 5.0 0.000 0.000 3.257 3.397 dbcsr_matrix_vector_mult_local 304 10.0 2.774 3.263 2.776 3.265 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.654 2.762 make_images_pack 222 9.7 2.035 2.456 2.038 2.458 mp_allgather_i34 111 8.7 0.930 2.132 0.930 2.132 dbcsr_sort_data 436 11.2 1.827 2.116 1.827 2.116 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=100.992000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1735.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 2.750681E+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 0.037 0.080 110.407 110.408 qs_energies 1 2.0 0.000 0.000 109.762 109.767 ls_scf 1 3.0 0.000 0.001 108.287 108.293 dbcsr_multiply_generic 111 6.7 0.016 0.020 92.438 92.755 multiply_cannon 111 7.7 0.044 0.117 64.475 72.143 multiply_cannon_loop 111 8.7 0.100 0.107 60.803 68.797 ls_scf_main 1 4.0 0.001 0.008 57.333 57.337 density_matrix_trs4 2 5.0 0.002 0.005 51.280 51.466 ls_scf_init_scf 1 4.0 0.000 0.002 47.398 47.401 ls_scf_init_matrix_S 1 5.0 0.000 0.001 45.948 46.024 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 43.547 43.563 mp_waitall_1 7281 11.0 25.235 36.950 25.235 36.950 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 12.849 26.844 multiply_cannon_multrec 888 9.7 12.835 16.020 21.517 25.370 make_m2s 222 7.7 0.007 0.008 16.819 18.098 make_images 222 8.7 1.985 2.321 16.780 18.058 compute_matrix_preconditioner 1 6.0 0.000 0.001 17.089 17.098 mp_sum_l 887 5.1 9.582 15.011 9.582 15.011 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 8.345 13.180 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.694 11.803 hybrid_alltoall_any 227 10.6 0.624 2.881 8.880 10.471 make_images_data 222 9.7 0.004 0.005 9.316 10.420 acc_transpose_blocks 888 9.7 0.005 0.005 9.543 9.912 acc_transpose_blocks_kernels 888 10.7 0.012 0.012 9.500 9.871 jit_kernel_transpose 1 13.0 9.489 9.860 9.489 9.860 dbcsr_mm_accdrv_process 3754 10.4 0.254 0.419 8.209 9.469 dbcsr_mm_accdrv_process_sort 3754 11.4 7.837 9.049 7.837 9.049 multiply_cannon_sync_h2d 888 9.7 6.037 7.631 6.037 7.631 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 6.916 mp_irecv_dv 2335 11.1 2.444 6.874 2.444 6.874 arnoldi_extremal 4 6.8 0.000 0.000 5.320 5.341 arnoldi_normal_ev 4 7.8 0.001 0.005 5.320 5.340 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.958 5.143 build_subspace 16 8.4 0.014 0.020 5.011 5.020 calculate_norms 1584 9.8 4.269 4.633 4.269 4.633 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.583 3.910 mp_allgather_i34 111 8.7 1.497 3.768 1.497 3.768 dbcsr_matrix_vector_mult_local 304 10.0 3.049 3.633 3.051 3.635 ls_scf_post 1 4.0 0.001 0.004 3.556 3.563 ls_scf_store_result 1 5.0 0.000 0.000 3.281 3.377 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.867 2.971 make_images_sizes 222 9.7 0.000 0.000 1.210 2.361 mp_alltoall_i44 222 10.7 1.209 2.361 1.209 2.361 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=110.408000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2183.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 3.350565E+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 0.041 0.060 99.748 99.749 qs_energies 1 2.0 0.000 0.000 99.035 99.046 ls_scf 1 3.0 0.000 0.001 97.376 97.389 dbcsr_multiply_generic 111 6.7 0.017 0.018 80.487 80.705 multiply_cannon 111 7.7 0.052 0.120 53.873 58.649 ls_scf_main 1 4.0 0.002 0.027 58.184 58.185 density_matrix_trs4 2 5.0 0.002 0.013 52.065 52.215 multiply_cannon_loop 111 8.7 0.116 0.126 48.681 51.897 ls_scf_init_scf 1 4.0 0.000 0.002 35.954 35.957 ls_scf_init_matrix_S 1 5.0 0.000 0.002 34.352 34.432 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.844 31.858 mp_waitall_1 6369 11.0 21.962 30.991 21.962 30.991 multiply_cannon_multrec 1332 9.7 14.304 17.955 22.325 25.405 make_m2s 222 7.7 0.008 0.009 20.824 22.312 make_images 222 8.7 3.141 3.605 20.772 22.263 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 8.840 17.137 make_images_data 222 9.7 0.004 0.005 11.516 13.194 hybrid_alltoall_any 227 10.6 0.802 3.790 10.767 12.581 dbcsr_mm_accdrv_process 3641 10.4 0.196 0.393 7.660 9.198 dbcsr_mm_accdrv_process_sort 3641 11.4 7.281 8.782 7.281 8.782 mp_sum_l 887 5.1 4.215 7.814 4.215 7.814 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.221 6.109 multiply_cannon_metrocomm4 1110 9.7 0.004 0.007 2.098 6.091 multiply_cannon_sync_h2d 1332 9.7 5.500 6.022 5.500 6.022 mp_irecv_dv 3229 10.9 2.075 6.011 2.075 6.011 arnoldi_extremal 4 6.8 0.000 0.000 5.467 5.485 arnoldi_normal_ev 4 7.8 0.001 0.004 5.467 5.485 build_subspace 16 8.4 0.014 0.021 5.123 5.130 mp_allgather_i34 111 8.7 2.299 4.904 2.299 4.904 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.580 4.756 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.444 4.569 calculate_norms 2376 9.8 4.213 4.552 4.213 4.552 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.688 4.047 dbcsr_matrix_vector_mult_local 304 10.0 3.233 3.731 3.235 3.733 compute_matrix_preconditioner 1 6.0 0.001 0.001 3.692 3.699 dbcsr_sort_data 658 11.4 3.059 3.510 3.059 3.510 ls_scf_post 1 4.0 0.001 0.011 3.238 3.252 dbcsr_special_finalize 555 9.7 0.006 0.007 2.808 3.229 dbcsr_merge_single_wm 555 10.7 0.533 0.661 2.799 3.221 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.023 3.072 ls_scf_store_result 1 5.0 0.000 0.000 2.961 3.037 acc_transpose_blocks 1332 9.7 0.007 0.008 2.518 2.993 acc_transpose_blocks_kernels 1332 10.7 0.016 0.017 2.456 2.930 jit_kernel_transpose 1 13.0 2.439 2.913 2.439 2.913 dbcsr_data_release 10477 10.7 1.578 2.405 1.578 2.405 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.038 2.039 dbcsr_finalize 304 7.8 0.050 0.062 1.809 2.021 rebuild_ks_matrix 3 7.3 0.000 0.000 2.014 2.015 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.014 2.014 2.015 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.749000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2755.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 4.682584E+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 0.041 0.053 101.026 101.027 qs_energies 1 2.0 0.000 0.000 100.233 100.238 ls_scf 1 3.0 0.000 0.000 98.281 98.286 dbcsr_multiply_generic 111 6.7 0.017 0.018 79.205 79.450 multiply_cannon 111 7.7 0.070 0.108 56.950 62.094 ls_scf_main 1 4.0 0.000 0.000 61.378 61.379 density_matrix_trs4 2 5.0 0.002 0.003 54.170 54.254 multiply_cannon_loop 111 8.7 0.070 0.077 52.282 54.081 ls_scf_init_scf 1 4.0 0.000 0.000 33.340 33.342 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.080 32.122 mp_waitall_1 5436 11.0 25.009 30.178 25.009 30.178 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.898 29.909 multiply_cannon_multrec 444 9.7 13.887 16.249 21.037 23.389 make_m2s 222 7.7 0.006 0.007 17.563 20.103 make_images 222 8.7 3.731 4.437 17.499 20.041 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.323 15.015 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.814 14.196 make_images_data 222 9.7 0.003 0.004 9.676 12.320 hybrid_alltoall_any 227 10.6 0.792 3.766 9.364 12.187 multiply_cannon_sync_h2d 444 9.7 6.550 8.151 6.550 8.151 dbcsr_mm_accdrv_process 3003 10.4 0.140 0.313 6.854 8.016 dbcsr_mm_accdrv_process_sort 3003 11.4 6.542 7.670 6.542 7.670 mp_allgather_i34 111 8.7 2.878 7.136 2.878 7.136 arnoldi_extremal 4 6.8 0.000 0.000 6.291 6.303 arnoldi_normal_ev 4 7.8 0.001 0.004 6.291 6.302 build_subspace 16 8.4 0.014 0.019 5.897 5.904 mp_sum_l 887 5.1 2.727 5.064 2.727 5.064 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.603 4.739 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.344 4.606 dbcsr_matrix_vector_mult_local 304 10.0 3.742 4.218 3.744 4.220 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.644 4.121 mp_irecv_dv 1241 11.2 1.624 4.083 1.624 4.083 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.854 3.805 calculate_norms 792 9.8 3.567 3.749 3.567 3.749 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.589 3.696 ls_scf_post 1 4.0 0.000 0.000 3.563 3.568 ls_scf_store_result 1 5.0 0.000 0.000 3.330 3.392 make_images_sizes 222 9.7 0.000 0.000 1.202 3.377 mp_alltoall_i44 222 10.7 1.202 3.376 1.202 3.376 compute_matrix_preconditioner 1 6.0 0.001 0.002 3.317 3.324 acc_transpose_blocks 444 9.7 0.002 0.002 2.883 2.888 acc_transpose_blocks_kernels 444 10.7 0.006 0.007 2.844 2.848 jit_kernel_transpose 1 13.0 2.838 2.842 2.838 2.842 dbcsr_finalize 304 7.8 0.062 0.078 2.208 2.281 dbcsr_merge_all 275 8.9 0.475 0.522 2.057 2.116 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.072 2.073 rebuild_ks_matrix 3 7.3 0.000 0.000 2.039 2.040 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.039 2.040 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=101.027000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3709.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 8.798958E+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 0.078 0.097 121.677 121.678 qs_energies 1 2.0 0.000 0.000 120.272 120.286 ls_scf 1 3.0 0.000 0.000 117.328 117.342 dbcsr_multiply_generic 111 6.7 0.024 0.028 90.789 90.909 ls_scf_main 1 4.0 0.000 0.000 64.359 64.360 multiply_cannon 111 7.7 0.155 0.259 58.059 63.440 multiply_cannon_loop 111 8.7 0.068 0.070 54.730 61.113 density_matrix_trs4 2 5.0 0.002 0.003 55.177 55.236 ls_scf_init_scf 1 4.0 0.000 0.000 49.342 49.343 ls_scf_init_matrix_S 1 5.0 0.000 0.000 47.765 47.782 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 44.933 44.946 mp_waitall_1 4527 11.1 21.099 28.910 21.099 28.910 make_m2s 222 7.7 0.007 0.007 23.341 24.146 make_images 222 8.7 4.597 4.972 23.231 24.032 multiply_cannon_multrec 444 9.7 17.892 18.484 22.568 23.145 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.014 18.490 compute_matrix_preconditioner 1 6.0 0.002 0.002 16.297 16.305 hybrid_alltoall_any 227 10.6 1.664 3.634 12.384 15.018 make_images_data 222 9.7 0.003 0.004 12.536 14.789 acc_transpose_blocks 444 9.7 0.002 0.002 8.898 9.213 acc_transpose_blocks_kernels 444 10.7 0.005 0.005 8.862 9.176 jit_kernel_transpose 1 13.0 8.857 9.171 8.857 9.171 multiply_cannon_sync_h2d 444 9.7 8.845 8.889 8.845 8.889 mp_sum_l 887 5.1 7.053 8.702 7.053 8.702 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 6.423 7.701 arnoldi_extremal 4 6.8 0.000 0.000 7.468 7.481 arnoldi_normal_ev 4 7.8 0.002 0.008 7.468 7.481 build_subspace 16 8.4 0.026 0.036 6.913 6.922 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.556 5.712 dbcsr_matrix_vector_mult_local 304 10.0 5.085 5.393 5.088 5.396 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.183 5.278 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.984 5.239 dbcsr_mm_accdrv_process 1814 10.4 0.183 0.318 4.509 4.637 dbcsr_mm_accdrv_process_sort 1814 11.4 4.212 4.347 4.212 4.347 ls_scf_post 1 4.0 0.000 0.000 3.627 3.640 make_images_sizes 222 9.7 0.000 0.000 1.438 3.499 mp_alltoall_i44 222 10.7 1.438 3.498 1.438 3.498 ls_scf_store_result 1 5.0 0.000 0.000 3.364 3.383 calculate_norms 792 9.8 3.243 3.280 3.243 3.280 dbcsr_finalize 304 7.8 0.082 0.090 3.097 3.177 dbcsr_merge_all 275 8.9 0.895 0.924 2.882 2.957 mp_allgather_i34 111 8.7 0.936 2.933 0.936 2.933 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.913 2.913 dbcsr_complete_redistribute 5 7.6 1.442 1.470 2.763 2.885 dbcsr_data_release 12724 10.6 2.323 2.865 2.323 2.865 matrix_ls_to_qs 2 6.0 0.000 0.000 2.426 2.547 dbcsr_sort_data 325 11.1 2.446 2.501 2.446 2.501 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.465 2.466 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=121.678000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6894.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0_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 585.904128E+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 4037197. 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 0.035 0.102 282.968 282.969 qs_mol_dyn_low 1 2.0 0.003 0.004 281.760 281.781 qs_forces 5 3.8 0.006 0.059 281.681 281.683 qs_energies 5 4.8 0.003 0.054 278.312 278.341 scf_env_do_scf 5 5.8 0.001 0.024 253.676 253.678 scf_env_do_scf_inner_loop 105 6.6 0.003 0.020 220.088 220.097 qs_scf_new_mos 105 7.6 0.000 0.001 172.040 172.286 qs_scf_loop_do_ot 105 8.6 0.001 0.011 172.040 172.285 ot_scf_mini 105 9.6 0.004 0.021 162.069 162.266 dbcsr_multiply_generic 1445 12.2 0.125 0.134 144.039 144.993 multiply_cannon 1445 13.2 0.275 0.286 122.876 126.367 multiply_cannon_loop 1445 14.2 2.404 2.532 120.433 122.922 velocity_verlet 4 3.0 0.002 0.018 115.755 115.756 qs_ot_get_p 112 10.4 0.001 0.001 70.102 70.490 ot_mini 105 10.6 0.001 0.001 61.540 61.698 qs_ot_p2m_diag 40 11.0 0.020 0.031 58.312 58.396 cp_dbcsr_syevd 40 12.0 0.002 0.003 54.991 54.992 cp_fm_syevd 40 13.0 0.000 0.001 48.950 49.104 mp_waitall_1 488190 16.1 37.542 45.797 37.542 45.797 multiply_cannon_multrec 69360 15.2 31.453 36.473 39.309 44.297 cp_fm_redistribute_end 40 14.0 21.767 43.440 21.776 43.446 cp_fm_syevd_base 40 14.0 21.650 43.320 21.650 43.320 qs_ot_get_derivative 55 11.6 0.001 0.001 39.775 40.008 multiply_cannon_metrocomm3 69360 15.2 0.196 0.208 25.958 36.007 multiply_cannon_sync_h2d 69360 15.2 30.133 34.153 30.133 34.153 init_scf_loop 7 6.6 0.001 0.029 33.540 33.544 rebuild_ks_matrix 110 8.4 0.000 0.000 32.506 32.727 qs_ks_build_kohn_sham_matrix 110 9.4 0.013 0.086 32.506 32.726 qs_ks_update_qs_env 112 7.6 0.001 0.001 29.879 30.076 prepare_preconditioner 7 7.6 0.000 0.001 27.950 27.985 make_preconditioner 7 8.6 0.001 0.015 27.950 27.985 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.100 23.301 apply_single 62 13.6 0.000 0.000 23.100 23.301 qs_rho_update_rho_low 110 7.6 0.001 0.007 22.320 22.579 calculate_rho_elec 110 8.6 0.030 0.033 22.320 22.578 init_scf_run 5 5.8 0.000 0.002 21.681 21.682 scf_env_initial_rho_setup 5 6.8 0.002 0.004 21.681 21.682 ot_new_cg_direction 55 11.6 0.001 0.001 21.056 21.057 make_full_inverse_cholesky 7 9.6 0.000 0.000 19.388 19.448 rs_pw_transfer 690 11.5 0.011 0.013 17.391 18.501 density_rs2pw 110 9.6 0.006 0.007 15.949 17.079 calculate_first_density_matrix 1 7.0 0.000 0.008 16.361 16.376 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 16.332 16.349 acc_transpose_blocks 69360 15.2 0.365 0.387 14.821 15.912 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 15.655 15.734 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.148 15.415 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.385 14.509 acc_transpose_blocks_kernels 69360 16.2 0.860 0.912 12.874 13.848 pw_transfer 1645 12.4 0.085 0.116 13.564 13.834 fft_wrap_pw1pw2 1425 13.5 0.013 0.018 13.420 13.696 mp_sum_l 4764 12.2 12.486 13.507 12.486 13.507 cp_fm_cholesky_invert 7 10.6 13.286 13.330 13.286 13.330 jit_kernel_transpose 5 15.0 12.014 12.951 12.014 12.951 calculate_dm_sparse 110 9.5 0.000 0.001 11.608 11.775 fft_wrap_pw1pw2_240 915 15.0 1.205 1.305 11.194 11.429 qs_vxc_create 110 10.4 0.005 0.070 11.159 11.236 sum_up_and_integrate 60 10.3 0.028 0.039 11.123 11.137 integrate_v_rspace 60 11.3 0.002 0.018 11.094 11.110 check_diag 80 13.5 8.588 8.859 10.863 11.017 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.724 10.796 fft3d_pb 915 16.0 2.383 2.743 9.233 9.561 make_m2s 2890 13.2 0.083 0.092 8.265 8.910 multiply_cannon_metrocomm1 69360 15.2 0.092 0.099 4.934 8.853 make_images 2890 14.2 0.243 0.263 8.154 8.800 dbcsr_mm_accdrv_process 154766 15.8 4.045 4.208 7.727 8.502 make_full_single_inverse 7 9.6 0.003 0.088 8.198 8.233 xc_rho_set_and_dset_create 110 12.4 0.077 0.104 7.672 7.923 xc_vxc_pw_create 60 11.3 0.039 0.049 7.557 7.638 potential_pw2rs 60 12.3 0.003 0.003 6.977 7.034 mp_alltoall_z22v 2340 17.7 6.368 6.902 6.368 6.902 xc_pw_derive 510 13.4 0.006 0.007 6.829 6.902 rs_pw_transfer_RS2PW_30 110 11.6 1.611 1.697 5.853 6.253 mp_waitany 7680 13.5 4.559 5.758 4.559 5.758 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=282.969000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.200000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 72e1b4a66a0fdc3afb2f5b8f1cd62675a8ebd5d0 Summary: empty Status: OK