=== This is the CP2K Performance-Test === Updating 444a873b4..a77e6595a Fast-forward src/qs_scf_post_tb.F | 2 +- src/qs_scf_wfn_mix.F | 5 ++++- 2 files changed, 5 insertions(+), 2 deletions(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: a77e6595a3354aa50fe780279a9f53a0080f9b7c ################# 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 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # 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. # # Author: Matthias Krack (03.02.2023) # # \ 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 ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(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_prefixed_scalapack.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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/01 job id: 44980329 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/02 job id: 44980330 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/03 job id: 44980331 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/04 job id: 44980332 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/05 job id: 44980333 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/06 job id: 44980334 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/07 job id: 44980335 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/08 job id: 44980336 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/09 job id: 44980337 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/10 job id: 44980338 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/11 job id: 44980340 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/12 job id: 44980341 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/13 job id: 44980343 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/14 job id: 44980345 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/15 job id: 44980347 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/16 job id: 44980349 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/17 job id: 44980350 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/18 job id: 44980351 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/19 job id: 44980352 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/20 job id: 44980353 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/21 job id: 44980354 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/22 job id: 44980356 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/23 job id: 44980357 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/24 job id: 44980358 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/25 job id: 44980360 --- 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/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/26 job id: 44980362 --- 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 ~~~~~~~ === 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]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.036 134.314 134.314 farming_run 1 2.0 133.688 133.700 134.284 134.288 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.460867E+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 229 1108280. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 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 0.011 0.025 115.546 115.546 qs_energies 1 2.0 0.000 0.000 115.331 115.334 mp2_main 1 3.0 0.000 0.000 113.387 113.389 mp2_gpw_main 1 4.0 0.020 0.026 112.537 112.539 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.577 93.976 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.380 55.781 mp2_eri_3c_integrate_gpw 272 7.0 0.155 0.173 41.700 46.973 get_2c_integrals 1 6.0 0.000 0.000 37.512 38.024 integrate_v_rspace 273 8.0 0.434 0.447 25.119 30.249 pw_transfer 6555 10.6 0.365 0.397 27.598 28.020 fft_wrap_pw1pw2 5465 11.4 0.043 0.046 26.197 26.561 grid_integrate_task_list 273 9.0 20.930 26.545 20.930 26.545 fft_wrap_pw1pw2_100 2178 12.4 1.297 1.469 23.720 24.062 compute_2c_integrals 1 7.0 0.009 0.047 19.756 19.757 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 19.132 19.412 mp2_eri_2c_integrate_gpw 1 9.0 2.320 2.416 19.129 19.410 rpa_ri_compute_en 1 5.0 0.001 0.002 18.853 19.025 cp_fm_cholesky_decompose 12 8.2 17.729 18.233 17.729 18.233 cholesky_decomp 1 7.0 0.000 0.000 16.614 17.120 fft3d_s 5443 13.4 16.227 16.522 16.248 16.544 ao_to_mo_and_store_B_mult_1 272 7.0 10.843 15.561 10.843 15.561 calculate_wavefunction 272 8.0 5.381 5.529 12.509 13.107 rpa_num_int 1 6.0 0.000 0.000 10.580 10.580 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.547 10.569 calc_mat_Q 8 8.0 0.000 0.000 9.386 9.472 contract_S_to_Q 8 9.0 0.000 0.000 8.807 8.896 calc_potential_gpw 544 9.5 0.005 0.006 8.311 8.694 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.390 8.583 parallel_gemm_fm 14 9.1 0.000 0.000 8.378 8.472 parallel_gemm_fm_cosma 14 10.1 8.378 8.472 8.378 8.472 potential_pw2rs 545 10.0 0.108 0.110 7.801 8.388 create_integ_mat 1 6.0 0.022 0.027 7.778 7.778 collocate_single_gaussian 272 10.0 0.039 0.042 7.600 7.751 array2fm 1 7.0 0.000 0.000 6.678 7.197 pw_scatter_s 2720 13.7 4.388 4.530 4.388 4.530 pw_gather_s 2722 13.2 3.872 4.151 3.872 4.151 array2fm_buffer_send 1 8.0 2.984 3.299 2.984 3.299 pw_poisson_solve 545 10.5 1.136 1.192 2.253 2.381 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.534134, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2732.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 344 10. 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 0.034 0.042 397.287 397.289 farming_run 1 2.0 396.382 396.386 397.238 397.242 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.225347E+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 704 407793. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 13489492. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.051 210.257 210.258 qs_energies 1 2.0 0.000 0.000 210.006 210.018 scf_env_do_scf 1 3.0 0.000 0.000 106.953 106.953 qs_ks_update_qs_env 5 5.0 0.000 0.000 106.064 106.071 rebuild_ks_matrix 4 6.0 0.000 0.000 106.063 106.070 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 106.063 106.070 hfx_ks_matrix 4 8.0 0.001 0.001 105.671 105.674 integrate_four_center 4 9.0 0.145 0.460 105.670 105.673 mp2_main 1 3.0 0.002 0.021 102.751 102.763 mp2_gpw_main 1 4.0 0.045 0.092 101.892 101.905 integrate_four_center_main 4 10.0 0.103 0.634 97.176 99.693 integrate_four_center_bin 264 11.0 97.073 99.664 97.073 99.664 init_scf_loop 1 4.0 0.000 0.000 92.674 92.674 mp2_ri_gpw_compute_in 1 5.0 0.075 0.129 74.937 76.077 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.569 55.703 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.164 42.013 47.369 integrate_v_rspace 95 8.0 0.396 0.574 28.401 33.537 pw_transfer 2240 10.6 0.144 0.163 29.915 30.356 ao_to_mo_and_store_B_mult_1 91 7.0 10.873 29.557 10.873 29.557 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.930 29.396 grid_integrate_task_list 95 9.0 23.681 29.023 23.681 29.023 mp2_ri_gpw_compute_en 1 5.0 0.064 0.092 26.715 28.480 fft_wrap_pw1pw2_100 730 12.4 1.274 1.465 26.632 27.103 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.843 1.919 24.853 24.864 get_2c_integrals 1 6.0 0.003 0.029 20.259 20.310 compute_2c_integrals 1 7.0 0.010 0.027 19.234 19.256 compute_2c_integrals_loop_lm 1 8.0 0.007 0.017 18.846 19.099 mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.848 18.839 19.098 fft3d_s 1823 13.4 18.413 18.685 18.426 18.698 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.277 14.277 calculate_wavefunction 91 8.0 2.008 2.032 9.733 9.976 potential_pw2rs 186 10.0 0.034 0.035 8.648 9.273 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.590 8.714 9.259 local_gemm 172 8.0 8.157 8.695 8.157 8.695 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.002 8.228 8.588 mp2_ri_gpw_compute_en_comm 22 7.0 0.502 0.521 7.898 8.372 calc_potential_gpw 182 9.5 0.002 0.002 7.901 8.116 collocate_single_gaussian 91 10.0 0.019 0.073 7.880 8.107 mp2_ri_gpw_compute_en_ener 172 7.0 6.353 6.449 6.353 6.449 mp_sendrecv_dm3 2068 8.0 5.926 6.399 5.926 6.399 pw_gather_s 912 13.2 4.928 5.434 4.928 5.434 mp_sync 38 10.4 3.156 4.992 3.156 4.992 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.905234, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 450.957312E+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 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 586653. 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 0.017 0.034 54.439 54.441 qs_mol_dyn_low 1 2.0 0.003 0.004 54.224 54.233 qs_forces 11 3.9 0.002 0.002 54.105 54.106 qs_energies 11 4.9 0.001 0.002 52.609 52.619 scf_env_do_scf 11 5.9 0.000 0.001 46.640 46.641 scf_env_do_scf_inner_loop 108 6.5 0.003 0.011 44.481 44.482 dbcsr_multiply_generic 2286 12.5 0.094 0.097 34.636 35.154 qs_scf_new_mos 108 7.5 0.000 0.001 33.631 33.953 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.630 33.953 ot_scf_mini 108 9.5 0.002 0.002 31.884 32.087 multiply_cannon 2286 13.5 0.184 0.197 26.399 28.254 multiply_cannon_loop 2286 14.5 1.480 1.550 25.621 27.444 velocity_verlet 10 3.0 0.002 0.002 26.774 26.775 ot_mini 108 10.5 0.001 0.001 20.239 20.476 qs_ot_get_derivative 108 11.5 0.001 0.002 17.248 17.452 mp_waitall_1 245248 16.5 9.195 15.719 9.195 15.719 multiply_cannon_metrocomm3 54864 15.5 0.068 0.072 6.313 13.840 multiply_cannon_multrec 54864 15.5 4.179 6.423 7.529 10.963 rebuild_ks_matrix 119 8.3 0.000 0.000 8.261 8.390 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.261 8.390 mp_sum_l 7207 12.9 6.058 7.850 6.058 7.850 multiply_cannon_sync_h2d 54864 15.5 5.832 7.756 5.832 7.756 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.292 7.409 qs_ot_get_p 119 10.4 0.001 0.001 6.880 7.179 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.695 6.135 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.955 6.096 sum_up_and_integrate 119 10.3 0.012 0.015 4.818 4.825 integrate_v_rspace 119 11.3 0.002 0.003 4.806 4.814 init_scf_run 11 5.9 0.000 0.001 4.743 4.743 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.742 4.743 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.609 4.722 calculate_rho_elec 119 8.7 0.011 0.017 4.608 4.721 dbcsr_mm_accdrv_process 76910 16.1 1.172 1.819 3.272 4.667 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.854 3.958 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.034 3.518 calculate_dm_sparse 119 9.5 0.000 0.000 3.076 3.231 rs_pw_transfer 974 11.9 0.011 0.012 3.049 3.175 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.900 3.102 apply_single 119 13.6 0.000 0.000 2.899 3.102 cp_dbcsr_syevd 50 12.0 0.002 0.003 2.929 2.929 jit_kernel_multiply 13 15.8 2.039 2.768 2.039 2.768 density_rs2pw 119 9.7 0.004 0.005 2.571 2.707 ot_diis_step 108 11.5 0.006 0.006 2.703 2.704 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.664 2.665 cp_fm_redistribute_end 50 14.0 2.420 2.637 2.425 2.639 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.557 2.636 cp_fm_diag_elpa_base 50 14.0 0.211 2.551 0.212 2.559 calculate_first_density_matrix 1 7.0 0.001 0.001 2.500 2.509 pw_transfer 1439 11.6 0.053 0.060 2.139 2.233 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.223 2.225 potential_pw2rs 119 12.3 0.004 0.004 2.150 2.182 wfi_extrapolate 11 7.9 0.001 0.001 2.178 2.178 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.062 2.160 grid_integrate_task_list 119 12.3 2.005 2.155 2.005 2.155 acc_transpose_blocks 54864 15.5 0.235 0.255 1.735 2.152 init_scf_loop 11 6.9 0.000 0.000 2.136 2.136 mp_sum_d 4127 12.0 1.348 2.022 1.348 2.022 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.926 1.973 fft3d_ps 1201 14.6 0.370 0.476 1.835 1.926 make_m2s 4572 13.5 0.054 0.056 1.866 1.926 make_images 4572 14.5 0.132 0.137 1.784 1.842 fft_wrap_pw1pw2_140 487 13.2 0.081 0.096 1.589 1.687 mp_alltoall_d11v 2130 13.8 1.438 1.622 1.438 1.622 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.491 1.520 mp_waitany 12084 13.8 1.275 1.480 1.275 1.480 grid_collocate_task_list 119 9.7 1.288 1.362 1.288 1.362 dbcsr_dot_sd 1205 11.9 0.051 0.062 0.745 1.170 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.441000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.808448E+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 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 1030216. 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 0.028 40.890 40.891 qs_mol_dyn_low 1 2.0 0.003 0.003 40.667 40.676 qs_forces 11 3.9 0.002 0.002 40.570 40.572 qs_energies 11 4.9 0.001 0.002 38.807 38.811 scf_env_do_scf 11 5.9 0.000 0.001 33.369 33.369 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 30.696 30.696 dbcsr_multiply_generic 2286 12.5 0.100 0.103 22.079 22.509 qs_scf_new_mos 108 7.5 0.001 0.001 20.722 20.967 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.721 20.967 ot_scf_mini 108 9.5 0.002 0.003 19.802 19.974 velocity_verlet 10 3.0 0.001 0.002 19.556 19.558 multiply_cannon 2286 13.5 0.207 0.215 16.716 18.335 multiply_cannon_loop 2286 14.5 0.895 0.968 15.533 17.128 ot_mini 108 10.5 0.001 0.001 12.255 12.491 mp_waitall_1 200699 16.5 6.142 11.549 6.142 11.549 qs_ot_get_derivative 108 11.5 0.001 0.002 9.749 9.923 multiply_cannon_metrocomm3 27432 15.5 0.068 0.071 4.303 9.797 multiply_cannon_multrec 27432 15.5 1.959 4.275 6.047 9.078 rebuild_ks_matrix 119 8.3 0.000 0.000 7.645 7.791 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.645 7.790 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.744 6.878 dbcsr_mm_accdrv_process 47894 16.0 3.128 5.441 4.020 5.901 qs_ot_get_p 119 10.4 0.001 0.001 4.594 4.828 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.772 4.628 sum_up_and_integrate 119 10.3 0.024 0.026 4.592 4.597 integrate_v_rspace 119 11.3 0.002 0.002 4.567 4.575 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.233 4.272 calculate_rho_elec 119 8.7 0.021 0.024 4.233 4.272 init_scf_run 11 5.9 0.000 0.001 4.200 4.201 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.200 4.200 mp_sum_l 7207 12.9 2.200 4.184 2.200 4.184 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.074 4.170 apply_single 119 13.6 0.000 0.000 3.073 4.170 rs_pw_transfer 974 11.9 0.010 0.011 3.170 3.642 density_rs2pw 119 9.7 0.004 0.004 2.553 3.050 qs_ot_p2m_diag 50 11.0 0.008 0.013 3.023 3.044 make_m2s 4572 13.5 0.052 0.054 2.714 2.962 multiply_cannon_sync_h2d 27432 15.5 2.158 2.889 2.158 2.889 make_images 4572 14.5 0.199 0.236 2.626 2.871 init_scf_loop 11 6.9 0.000 0.000 2.645 2.646 calculate_first_density_matrix 1 7.0 0.000 0.001 2.576 2.577 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.564 2.565 ot_diis_step 108 11.5 0.011 0.011 2.449 2.450 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.260 2.350 potential_pw2rs 119 12.3 0.006 0.006 2.301 2.318 calculate_dm_sparse 119 9.5 0.000 0.001 2.195 2.269 pw_transfer 1439 11.6 0.065 0.072 2.199 2.257 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.108 2.170 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.153 2.154 cp_fm_redistribute_end 50 14.0 1.776 2.120 1.779 2.122 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.075 2.078 cp_fm_diag_elpa_base 50 14.0 0.327 1.996 0.340 2.058 jit_kernel_multiply 9 16.1 0.839 1.953 0.839 1.953 grid_integrate_task_list 119 12.3 1.829 1.936 1.829 1.936 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.842 1.884 fft3d_ps 1201 14.6 0.512 0.565 1.808 1.865 prepare_preconditioner 11 7.9 0.000 0.000 1.698 1.725 make_preconditioner 11 8.9 0.000 0.000 1.698 1.725 make_images_data 4572 15.5 0.044 0.050 1.204 1.667 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.592 1.649 fft_wrap_pw1pw2_140 487 13.2 0.078 0.085 1.569 1.625 acc_transpose_blocks 27432 15.5 0.110 0.115 1.256 1.585 wfi_extrapolate 11 7.9 0.001 0.001 1.570 1.570 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.063 1.544 mp_alltoall_d11v 2130 13.8 1.315 1.468 1.315 1.468 mp_allgather_i34 2286 14.5 0.627 1.425 0.627 1.425 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.393 1.401 grid_collocate_task_list 119 9.7 1.225 1.368 1.225 1.368 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.214 1.260 mp_sum_d 4127 12.0 0.616 1.070 0.616 1.070 rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.146 0.544 1.030 mp_waitany 5720 13.7 0.526 1.025 0.526 1.025 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.961 0.974 make_images_sizes 4572 15.5 0.005 0.005 0.702 0.965 acc_transpose_blocks_kernels 27432 16.5 0.182 0.271 0.724 0.962 mp_alltoall_i44 4572 16.5 0.697 0.960 0.697 0.960 mp_alltoall_z22v 1201 16.6 0.841 0.952 0.841 0.952 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.942 0.944 rs_pw_transfer_PW2RS_50 119 14.3 0.588 0.606 0.861 0.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.891000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.636364, yerr=2.422348 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 522.924032E+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 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1276658. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 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 0.026 0.036 35.417 35.418 qs_mol_dyn_low 1 2.0 0.003 0.003 35.144 35.153 qs_forces 11 3.9 0.002 0.002 34.957 34.958 qs_energies 11 4.9 0.001 0.002 33.287 33.289 scf_env_do_scf 11 5.9 0.000 0.001 28.163 28.163 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.429 25.429 dbcsr_multiply_generic 2286 12.5 0.094 0.096 17.969 18.079 qs_scf_new_mos 108 7.5 0.001 0.001 16.609 16.627 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.608 16.626 velocity_verlet 10 3.0 0.002 0.002 16.384 16.390 ot_scf_mini 108 9.5 0.002 0.002 15.870 15.886 multiply_cannon 2286 13.5 0.195 0.203 14.245 14.941 multiply_cannon_loop 2286 14.5 0.633 0.664 13.380 14.099 ot_mini 108 10.5 0.001 0.001 9.980 9.998 qs_ot_get_derivative 108 11.5 0.001 0.002 8.432 8.447 multiply_cannon_multrec 18288 15.5 2.293 3.588 7.751 7.988 rebuild_ks_matrix 119 8.3 0.000 0.000 6.774 6.794 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.773 6.793 dbcsr_mm_accdrv_process 38222 16.0 4.407 6.547 5.374 6.603 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.980 5.996 sum_up_and_integrate 119 10.3 0.029 0.030 4.291 4.296 integrate_v_rspace 119 11.3 0.002 0.003 4.262 4.270 init_scf_run 11 5.9 0.000 0.001 3.865 3.865 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.865 3.865 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.768 3.788 calculate_rho_elec 119 8.7 0.030 0.031 3.767 3.787 mp_waitall_1 158411 16.6 2.931 3.704 2.931 3.704 qs_ot_get_p 119 10.4 0.001 0.001 3.663 3.689 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.931 3.666 rs_pw_transfer 974 11.9 0.009 0.010 2.645 2.863 init_scf_loop 11 6.9 0.000 0.000 2.713 2.714 calculate_first_density_matrix 1 7.0 0.001 0.001 2.570 2.572 density_rs2pw 119 9.7 0.004 0.004 2.263 2.528 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.164 2.506 apply_single 119 13.6 0.000 0.000 2.163 2.505 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.450 2.454 pw_transfer 1439 11.6 0.065 0.071 2.161 2.180 multiply_cannon_metrocomm3 18288 15.5 0.045 0.046 1.486 2.179 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.174 2.174 make_m2s 4572 13.5 0.044 0.045 2.011 2.161 jit_kernel_multiply 10 16.1 0.917 2.135 0.917 2.135 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.068 2.086 make_images 4572 14.5 0.189 0.200 1.926 2.075 potential_pw2rs 119 12.3 0.007 0.008 2.018 2.036 calculate_dm_sparse 119 9.5 0.000 0.001 1.984 1.995 prepare_preconditioner 11 7.9 0.000 0.000 1.893 1.896 make_preconditioner 11 8.9 0.000 0.000 1.893 1.896 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.891 1.893 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.874 1.876 grid_integrate_task_list 119 12.3 1.791 1.876 1.791 1.876 cp_fm_redistribute_end 50 14.0 1.393 1.845 1.394 1.846 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.743 1.826 cp_fm_diag_elpa_base 50 14.0 0.433 1.753 0.448 1.801 fft3d_ps 1201 14.6 0.524 0.543 1.749 1.768 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.731 1.742 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.689 1.696 mp_sum_l 7207 12.9 1.324 1.645 1.324 1.645 fft_wrap_pw1pw2_140 487 13.2 0.089 0.094 1.591 1.610 multiply_cannon_sync_h2d 18288 15.5 1.377 1.529 1.377 1.529 ot_diis_step 108 11.5 0.011 0.011 1.508 1.509 acc_transpose_blocks 18288 15.5 0.076 0.077 1.347 1.447 grid_collocate_task_list 119 9.7 1.213 1.355 1.213 1.355 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.342 1.349 wfi_extrapolate 11 7.9 0.001 0.001 1.246 1.246 make_images_data 4572 15.5 0.044 0.048 0.879 1.060 acc_transpose_blocks_kernels 18288 16.5 0.210 0.218 0.908 1.002 mp_alltoall_d11v 2130 13.8 0.807 0.973 0.807 0.973 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.962 0.964 hybrid_alltoall_any 4725 16.4 0.054 0.113 0.748 0.958 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.917 0.939 mp_alltoall_z22v 1201 16.6 0.809 0.918 0.809 0.918 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.867 0.871 cp_fm_cholesky_invert 11 10.9 0.820 0.825 0.820 0.825 jit_kernel_transpose 5 15.6 0.699 0.789 0.699 0.789 mp_waitany 9880 13.7 0.529 0.784 0.529 0.784 rs_pw_transfer_RS2PW_140 130 11.5 0.118 0.122 0.520 0.754 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.650 0.753 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=35.418000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=2.048987 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 557.273088E+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 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 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 0.030 0.082 37.191 37.200 qs_mol_dyn_low 1 2.0 0.003 0.006 36.875 36.884 qs_forces 11 3.9 0.002 0.008 36.774 36.775 qs_energies 11 4.9 0.002 0.007 35.017 35.023 scf_env_do_scf 11 5.9 0.001 0.003 29.545 29.546 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 26.000 26.001 dbcsr_multiply_generic 2286 12.5 0.099 0.101 19.299 19.439 velocity_verlet 10 3.0 0.002 0.003 18.237 18.240 qs_scf_new_mos 108 7.5 0.001 0.001 17.125 17.176 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.125 17.175 ot_scf_mini 108 9.5 0.003 0.004 16.191 16.240 multiply_cannon 2286 13.5 0.232 0.267 15.601 15.994 multiply_cannon_loop 2286 14.5 0.930 0.959 14.635 14.998 ot_mini 108 10.5 0.001 0.002 10.248 10.310 multiply_cannon_multrec 27432 15.5 2.340 3.043 8.722 9.115 qs_ot_get_derivative 108 11.5 0.001 0.001 8.435 8.486 dbcsr_mm_accdrv_process 47916 15.9 5.315 6.863 6.289 7.501 rebuild_ks_matrix 119 8.3 0.000 0.000 6.878 6.936 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.020 6.878 6.936 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.121 6.171 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.729 4.124 sum_up_and_integrate 119 10.3 0.036 0.040 4.055 4.063 integrate_v_rspace 119 11.3 0.002 0.004 4.019 4.027 init_scf_run 11 5.9 0.000 0.001 3.958 3.959 scf_env_initial_rho_setup 11 6.9 0.001 0.006 3.958 3.958 qs_rho_update_rho_low 119 7.7 0.001 0.002 3.760 3.785 calculate_rho_elec 119 8.7 0.040 0.047 3.760 3.782 mp_waitall_1 137007 16.6 2.497 3.608 2.497 3.608 init_scf_loop 11 6.9 0.001 0.008 3.520 3.522 qs_ot_get_p 119 10.4 0.001 0.001 3.323 3.394 prepare_preconditioner 11 7.9 0.001 0.004 2.610 2.619 make_preconditioner 11 8.9 0.001 0.005 2.609 2.619 rs_pw_transfer 974 11.9 0.009 0.010 2.343 2.564 calculate_first_density_matrix 1 7.0 0.001 0.002 2.542 2.545 make_full_inverse_cholesky 11 9.9 0.001 0.003 2.211 2.541 acc_transpose_blocks 27432 15.5 0.113 0.115 2.039 2.514 make_m2s 4572 13.5 0.054 0.056 2.306 2.415 density_rs2pw 119 9.7 0.004 0.004 2.159 2.351 make_images 4572 14.5 0.269 0.331 2.199 2.306 multiply_cannon_metrocomm3 27432 15.5 0.037 0.039 1.202 2.285 pw_transfer 1439 11.6 0.066 0.071 2.188 2.226 calculate_dm_sparse 119 9.5 0.000 0.000 2.125 2.180 apply_preconditioner_dbcsr 119 12.6 0.000 0.001 2.037 2.170 apply_single 119 13.6 0.000 0.000 2.036 2.169 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.095 2.139 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.027 2.036 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.945 1.972 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.970 1.971 jit_kernel_multiply 10 15.7 0.914 1.944 0.914 1.944 grid_integrate_task_list 119 12.3 1.805 1.907 1.805 1.907 acc_transpose_blocks_kernels 27432 16.5 0.267 0.277 1.417 1.881 fft3d_ps 1201 14.6 0.560 0.609 1.770 1.809 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.790 1.806 potential_pw2rs 119 12.3 0.008 0.010 1.781 1.784 ot_diis_step 108 11.5 0.012 0.015 1.771 1.772 fft_wrap_pw1pw2_140 487 13.2 0.088 0.094 1.709 1.756 cp_dbcsr_syevd 50 12.0 0.004 0.009 1.708 1.709 jit_kernel_transpose 5 15.6 1.150 1.610 1.150 1.610 cp_fm_diag_elpa 50 13.0 0.000 0.001 1.451 1.453 cp_fm_redistribute_end 50 14.0 0.960 1.425 0.961 1.426 cp_fm_diag_elpa_base 50 14.0 0.442 1.357 0.461 1.395 wfi_extrapolate 11 7.9 0.001 0.004 1.358 1.358 grid_collocate_task_list 119 9.7 1.219 1.351 1.219 1.351 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.309 1.319 mp_sum_l 7207 12.9 0.974 1.285 0.974 1.285 qs_energies_init_hamiltonians 11 5.9 0.009 0.045 1.214 1.231 cp_fm_upper_to_full 72 13.5 0.809 1.122 0.809 1.122 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.103 1.118 dbcsr_complete_redistribute 329 12.2 0.122 0.148 0.797 1.075 multiply_cannon_sync_h2d 27432 15.5 0.990 1.068 0.990 1.068 make_images_data 4572 15.5 0.045 0.048 0.924 1.051 hybrid_alltoall_any 4725 16.4 0.061 0.151 0.780 0.982 mp_alltoall_d11v 2130 13.8 0.807 0.932 0.807 0.932 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.870 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.849 0.854 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.573 0.844 mp_alltoall_z22v 1201 16.6 0.795 0.840 0.795 0.840 cp_fm_cholesky_invert 11 10.9 0.776 0.779 0.776 0.779 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.200000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.363636, yerr=3.444963 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 597.180416E+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 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 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 0.017 0.029 29.675 29.676 qs_mol_dyn_low 1 2.0 0.003 0.003 29.459 29.466 qs_forces 11 3.9 0.002 0.002 29.359 29.359 qs_energies 11 4.9 0.001 0.001 27.625 27.628 scf_env_do_scf 11 5.9 0.000 0.001 22.106 22.106 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.537 19.538 velocity_verlet 10 3.0 0.002 0.002 14.967 14.973 dbcsr_multiply_generic 2286 12.5 0.092 0.093 13.013 13.097 qs_scf_new_mos 108 7.5 0.001 0.001 11.132 11.160 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.131 11.159 multiply_cannon 2286 13.5 0.230 0.236 10.303 10.780 ot_scf_mini 108 9.5 0.002 0.002 10.439 10.466 multiply_cannon_loop 2286 14.5 0.327 0.337 9.377 9.582 rebuild_ks_matrix 119 8.3 0.000 0.000 6.202 6.225 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.201 6.225 multiply_cannon_multrec 9144 15.5 1.573 1.816 5.782 6.018 ot_mini 108 10.5 0.001 0.001 5.792 5.824 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.527 5.549 qs_ot_get_derivative 108 11.5 0.001 0.001 4.480 4.508 dbcsr_mm_accdrv_process 12550 15.8 3.133 4.120 4.108 4.180 init_scf_run 11 5.9 0.000 0.001 4.072 4.072 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.072 4.072 sum_up_and_integrate 119 10.3 0.038 0.040 3.832 3.836 integrate_v_rspace 119 11.3 0.003 0.003 3.794 3.799 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.778 3.785 calculate_rho_elec 119 8.7 0.059 0.061 3.777 3.784 qs_ot_get_p 119 10.4 0.001 0.001 2.848 2.888 calculate_first_density_matrix 1 7.0 0.001 0.001 2.868 2.869 init_scf_loop 11 6.9 0.000 0.000 2.547 2.549 calculate_dm_sparse 119 9.5 0.000 0.000 2.452 2.472 pw_transfer 1439 11.6 0.066 0.070 2.283 2.297 density_rs2pw 119 9.7 0.004 0.004 2.084 2.227 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.189 2.206 mp_waitall_1 115863 16.7 1.621 2.093 1.621 2.093 make_m2s 4572 13.5 0.034 0.035 1.883 2.044 rs_pw_transfer 974 11.9 0.008 0.008 1.902 2.026 make_images 4572 14.5 0.266 0.299 1.793 1.953 grid_integrate_task_list 119 12.3 1.839 1.934 1.839 1.934 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.856 1.863 fft3d_ps 1201 14.6 0.563 0.575 1.849 1.859 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.840 1.842 jit_kernel_multiply 10 15.8 0.938 1.807 0.938 1.807 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.782 1.800 prepare_preconditioner 11 7.9 0.000 0.000 1.785 1.788 make_preconditioner 11 8.9 0.000 0.000 1.785 1.788 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.668 1.697 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.639 1.639 acc_transpose_blocks 9144 15.5 0.038 0.039 1.625 1.639 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.605 1.607 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.569 1.593 potential_pw2rs 119 12.3 0.010 0.011 1.567 1.573 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.429 1.436 acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 1.385 1.399 grid_collocate_task_list 119 9.7 1.265 1.386 1.265 1.386 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.323 1.324 cp_fm_redistribute_end 50 14.0 0.662 1.300 0.663 1.300 ot_diis_step 108 11.5 0.013 0.013 1.295 1.296 jit_kernel_transpose 5 15.6 1.268 1.283 1.268 1.283 cp_fm_diag_elpa_base 50 14.0 0.593 1.221 0.635 1.277 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.229 1.229 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.205 1.219 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.174 1.210 apply_single 119 13.6 0.000 0.000 1.174 1.209 wfi_extrapolate 11 7.9 0.001 0.001 1.153 1.153 hybrid_alltoall_any 4725 16.4 0.062 0.174 0.837 1.105 make_images_data 4572 15.5 0.038 0.041 0.877 1.103 mp_alltoall_d11v 2130 13.8 0.839 0.943 0.839 0.943 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.915 cp_fm_cholesky_invert 11 10.9 0.904 0.907 0.904 0.907 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.798 0.800 mp_alltoall_z22v 1201 16.6 0.735 0.789 0.735 0.789 multiply_cannon_sync_h2d 9144 15.5 0.709 0.777 0.709 0.777 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.732 0.739 qs_env_update_s_mstruct 11 6.9 0.001 0.001 0.682 0.730 mp_allgather_i34 2286 14.5 0.259 0.693 0.259 0.693 yz_to_x 606 15.1 0.264 0.275 0.643 0.659 x_to_yz 595 16.2 0.276 0.288 0.633 0.639 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.676000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=568.090909, yerr=3.449757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 745.218048E+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 63729. MP_Allreduce 10074 433. 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 0.020 0.041 42.594 42.595 qs_mol_dyn_low 1 2.0 0.003 0.004 42.354 42.362 qs_forces 11 3.9 0.002 0.002 42.291 42.291 qs_energies 11 4.9 0.001 0.002 40.266 40.269 scf_env_do_scf 11 5.9 0.001 0.001 33.960 33.960 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 25.851 25.853 velocity_verlet 10 3.0 0.002 0.002 23.901 23.907 dbcsr_multiply_generic 2286 12.5 0.099 0.100 17.930 18.145 qs_scf_new_mos 108 7.5 0.001 0.001 15.926 16.022 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.926 16.022 ot_scf_mini 108 9.5 0.002 0.002 14.847 14.946 multiply_cannon 2286 13.5 0.304 0.313 14.064 14.941 multiply_cannon_loop 2286 14.5 0.342 0.349 12.821 13.744 ot_mini 108 10.5 0.001 0.001 8.760 8.872 multiply_cannon_multrec 9144 15.5 3.332 4.707 8.541 8.699 init_scf_loop 11 6.9 0.000 0.000 8.080 8.083 rebuild_ks_matrix 119 8.3 0.000 0.000 7.424 7.561 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.424 7.560 prepare_preconditioner 11 7.9 0.000 0.000 7.079 7.092 make_preconditioner 11 8.9 0.000 0.000 7.079 7.092 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.576 6.963 qs_ot_get_derivative 108 11.5 0.001 0.001 6.760 6.858 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.696 6.819 dbcsr_mm_accdrv_process 12550 15.8 4.176 5.623 5.087 6.423 cp_fm_upper_to_full 72 14.2 3.299 4.744 3.299 4.744 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.334 4.340 calculate_rho_elec 119 8.7 0.118 0.121 4.334 4.340 init_scf_run 11 5.9 0.000 0.001 4.268 4.268 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.267 4.268 sum_up_and_integrate 119 10.3 0.065 0.066 4.091 4.098 integrate_v_rspace 119 11.3 0.003 0.004 4.026 4.033 qs_ot_get_p 119 10.4 0.001 0.001 3.352 3.486 mp_waitall_1 94719 16.7 2.428 3.443 2.428 3.443 pw_transfer 1439 11.6 0.068 0.069 2.969 2.975 dbcsr_complete_redistribute 329 12.2 0.286 0.290 2.083 2.950 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.494 2.882 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.870 2.877 calculate_first_density_matrix 1 7.0 0.001 0.001 2.733 2.734 calculate_dm_sparse 119 9.5 0.000 0.000 2.645 2.663 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.745 2.602 fft3d_ps 1201 14.6 0.597 0.607 2.495 2.502 make_m2s 4572 13.5 0.038 0.038 2.335 2.482 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.131 2.430 apply_single 119 13.6 0.000 0.000 2.131 2.430 fft_wrap_pw1pw2_140 487 13.2 0.095 0.096 2.411 2.422 mp_alltoall_i22 627 13.8 1.494 2.363 1.494 2.363 make_images 4572 14.5 0.352 0.385 2.214 2.360 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.498 2.348 density_rs2pw 119 9.7 0.004 0.004 2.312 2.330 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.293 2.206 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.060 2.061 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.990 1.991 grid_integrate_task_list 119 12.3 1.974 1.985 1.974 1.985 ot_diis_step 108 11.5 0.014 0.015 1.978 1.979 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.780 1.780 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.759 1.760 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.710 1.759 mp_sum_l 7207 12.9 0.992 1.727 0.992 1.727 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.715 1.722 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.685 1.701 rs_pw_transfer 974 11.9 0.009 0.009 1.550 1.572 potential_pw2rs 119 12.3 0.014 0.014 1.566 1.569 cp_fm_cholesky_invert 11 10.9 1.490 1.493 1.490 1.493 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.476 1.476 cp_fm_diag_elpa_base 50 14.0 1.323 1.381 1.474 1.474 wfi_extrapolate 11 7.9 0.001 0.001 1.468 1.468 grid_collocate_task_list 119 9.7 1.420 1.431 1.420 1.431 acc_transpose_blocks 9144 15.5 0.038 0.039 1.423 1.430 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.140 1.380 make_images_data 4572 15.5 0.042 0.045 1.082 1.300 acc_transpose_blocks_kernels 9144 16.5 0.118 0.119 1.174 1.182 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.145 1.162 mp_alltoall_d11v 2130 13.8 1.132 1.151 1.132 1.151 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.098 1.112 jit_kernel_multiply 6 15.7 0.885 1.090 0.885 1.090 jit_kernel_transpose 5 15.6 1.056 1.065 1.056 1.065 multiply_cannon_sync_h2d 9144 15.5 1.039 1.043 1.039 1.043 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.985 1.038 yz_to_x 606 15.1 0.459 0.473 1.016 1.025 mp_alltoall_z22v 1201 16.6 0.948 0.981 0.948 0.981 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.940 0.953 qs_create_task_list 11 7.9 0.001 0.001 0.939 0.950 generate_qs_task_list 11 8.9 0.371 0.389 0.938 0.950 x_to_yz 595 16.2 0.479 0.490 0.871 0.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.595000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=700.090909, yerr=16.838563 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 500.678656E+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 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 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 0.021 0.065 87.026 87.027 qs_mol_dyn_low 1 2.0 0.004 0.010 86.624 86.655 qs_forces 11 3.9 0.003 0.009 86.522 86.523 qs_energies 11 4.9 0.002 0.004 83.576 83.594 scf_env_do_scf 11 5.9 0.000 0.001 73.374 73.376 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 67.609 67.609 dbcsr_multiply_generic 2055 12.4 0.107 0.110 54.268 54.623 qs_scf_new_mos 99 7.5 0.000 0.001 49.400 49.516 qs_scf_loop_do_ot 99 8.5 0.000 0.001 49.400 49.516 ot_scf_mini 99 9.5 0.002 0.005 46.904 46.989 multiply_cannon 2055 13.4 0.175 0.181 44.153 44.891 multiply_cannon_loop 2055 14.4 1.529 1.569 43.139 43.899 velocity_verlet 10 3.0 0.001 0.002 43.828 43.829 ot_mini 99 10.5 0.001 0.001 28.379 28.472 qs_ot_get_derivative 99 11.5 0.001 0.002 21.491 21.610 multiply_cannon_multrec 49320 15.4 12.122 12.862 17.418 18.181 rebuild_ks_matrix 110 8.3 0.001 0.001 15.034 15.133 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.018 15.034 15.132 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.182 13.273 mp_waitall_1 220248 16.4 11.971 12.961 11.971 12.961 multiply_cannon_sync_h2d 49320 15.4 9.933 10.426 9.933 10.426 qs_ot_get_p 110 10.4 0.001 0.001 9.889 10.017 multiply_cannon_metrocomm3 49320 15.4 0.078 0.082 7.114 8.308 init_scf_run 11 5.9 0.000 0.001 8.120 8.120 scf_env_initial_rho_setup 11 6.9 0.000 0.002 8.120 8.120 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.410 7.969 apply_preconditioner_dbcsr 110 12.6 0.000 0.001 7.187 7.755 apply_single 110 13.6 0.000 0.001 7.187 7.754 sum_up_and_integrate 110 10.3 0.037 0.044 7.431 7.448 integrate_v_rspace 110 11.3 0.003 0.004 7.394 7.420 qs_rho_update_rho_low 110 7.6 0.001 0.002 7.107 7.244 calculate_rho_elec 110 8.6 0.021 0.027 7.106 7.243 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.758 6.827 ot_diis_step 99 11.5 0.006 0.009 6.577 6.577 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.449 6.478 mp_sum_l 6514 12.8 5.578 6.362 5.578 6.362 init_scf_loop 11 6.9 0.000 0.001 5.729 5.729 dbcsr_mm_accdrv_process 87628 16.1 2.062 2.162 5.176 5.479 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.441 5.442 calculate_dm_sparse 110 9.5 0.000 0.001 5.068 5.192 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.893 4.894 cp_fm_redistribute_end 48 14.0 4.266 4.861 4.269 4.862 rs_pw_transfer 902 11.9 0.011 0.013 4.142 4.778 cp_fm_diag_elpa_base 48 14.0 0.586 4.706 0.590 4.728 density_rs2pw 110 9.6 0.005 0.005 3.832 4.487 make_m2s 4110 13.4 0.060 0.065 4.097 4.220 wfi_extrapolate 11 7.9 0.001 0.003 4.139 4.140 multiply_cannon_metrocomm1 49320 15.4 0.058 0.062 2.770 4.129 make_images 4110 14.4 0.177 0.189 4.002 4.127 calculate_first_density_matrix 1 7.0 0.001 0.004 3.885 3.895 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.645 3.649 pw_transfer 1331 11.6 0.054 0.069 3.525 3.623 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.438 3.532 prepare_preconditioner 11 7.9 0.000 0.000 3.487 3.515 make_preconditioner 11 8.9 0.000 0.000 3.487 3.515 grid_integrate_task_list 110 12.3 3.227 3.433 3.227 3.433 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.369 3.432 acc_transpose_blocks 49320 15.4 0.227 0.240 3.309 3.404 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.292 3.353 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.233 3.278 fft3d_ps 1111 14.6 0.778 0.878 2.967 3.060 fft_wrap_pw1pw2_140 451 13.1 0.170 0.191 2.872 2.968 potential_pw2rs 110 12.3 0.006 0.007 2.909 2.950 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.848 2.882 jit_kernel_multiply 13 15.9 2.832 2.856 2.832 2.856 mp_alltoall_d11v 2046 13.8 2.316 2.734 2.316 2.734 mp_waitany 14300 13.8 1.888 2.632 1.888 2.632 grid_collocate_task_list 110 9.6 2.085 2.301 2.085 2.301 acc_transpose_blocks_kernels 49320 16.4 0.447 0.469 2.202 2.255 mp_sum_d 3881 11.9 1.567 2.099 1.567 2.099 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.997 2.015 make_images_data 4110 15.4 0.042 0.045 1.837 1.969 cp_fm_cholesky_invert 11 10.9 1.887 1.891 1.887 1.891 hybrid_alltoall_any 4261 16.3 0.081 0.481 1.613 1.863 mp_alltoall_z22v 1111 16.6 1.523 1.827 1.523 1.827 jit_kernel_transpose 5 15.6 1.755 1.796 1.755 1.796 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=87.027000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.215647 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 585.875456E+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 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2922433. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 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 0.019 0.030 70.772 70.773 qs_mol_dyn_low 1 2.0 0.003 0.004 70.460 70.474 qs_forces 11 3.9 0.002 0.003 70.362 70.364 qs_energies 11 4.9 0.001 0.002 66.980 66.985 scf_env_do_scf 11 5.9 0.000 0.001 58.137 58.141 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.168 50.168 dbcsr_multiply_generic 2055 12.4 0.114 0.118 38.312 38.469 velocity_verlet 10 3.0 0.003 0.006 37.272 37.273 qs_scf_new_mos 99 7.5 0.001 0.001 33.268 33.381 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.267 33.381 multiply_cannon 2055 13.4 0.220 0.242 31.525 32.719 ot_scf_mini 99 9.5 0.003 0.003 31.607 31.726 multiply_cannon_loop 2055 14.4 0.923 0.950 30.183 31.193 ot_mini 99 10.5 0.001 0.001 18.652 18.774 multiply_cannon_multrec 24660 15.4 7.690 9.172 14.149 15.812 rebuild_ks_matrix 110 8.3 0.000 0.000 14.115 14.272 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 14.114 14.271 qs_ot_get_derivative 99 11.5 0.002 0.005 12.793 12.909 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.433 12.567 mp_waitall_1 176588 16.5 7.874 10.603 7.874 10.603 multiply_cannon_sync_h2d 24660 15.4 7.075 7.978 7.075 7.978 multiply_cannon_metrocomm3 24660 15.4 0.070 0.073 5.272 7.940 init_scf_loop 11 6.9 0.000 0.000 7.918 7.919 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.577 7.348 apply_single 110 13.6 0.000 0.001 6.576 7.348 sum_up_and_integrate 110 10.3 0.051 0.057 6.836 6.850 integrate_v_rspace 110 11.3 0.002 0.003 6.785 6.800 dbcsr_mm_accdrv_process 52282 16.1 4.860 5.656 6.299 6.598 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.471 6.481 calculate_rho_elec 110 8.6 0.039 0.047 6.470 6.480 init_scf_run 11 5.9 0.000 0.001 6.455 6.456 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.455 6.456 qs_ot_get_p 110 10.4 0.001 0.001 6.261 6.403 prepare_preconditioner 11 7.9 0.000 0.000 5.854 5.870 make_preconditioner 11 8.9 0.000 0.000 5.854 5.869 ot_diis_step 99 11.5 0.010 0.010 5.801 5.802 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.811 5.567 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.400 5.560 make_m2s 4110 13.4 0.057 0.060 4.304 4.762 make_images 4110 14.4 0.395 0.440 4.196 4.649 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.307 4.330 density_rs2pw 110 9.6 0.004 0.005 3.575 4.169 pw_transfer 1331 11.6 0.066 0.073 3.957 4.123 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.850 4.020 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.860 3.860 rs_pw_transfer 902 11.9 0.012 0.014 3.195 3.843 wfi_extrapolate 11 7.9 0.001 0.001 3.617 3.617 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.406 3.409 grid_integrate_task_list 110 12.3 3.132 3.408 3.132 3.408 fft_wrap_pw1pw2_140 451 13.1 0.202 0.219 3.221 3.391 fft3d_ps 1111 14.6 1.103 1.327 3.200 3.362 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.251 3.314 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.267 3.269 cp_fm_redistribute_end 48 14.0 2.442 3.238 2.444 3.238 cp_fm_diag_elpa_base 48 14.0 0.760 3.085 0.791 3.175 calculate_dm_sparse 110 9.5 0.001 0.001 3.101 3.132 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.014 3.055 hybrid_alltoall_any 4261 16.3 0.101 0.441 2.164 2.922 make_images_data 4110 15.4 0.046 0.049 2.427 2.906 cp_fm_cholesky_invert 11 10.9 2.762 2.770 2.762 2.770 calculate_first_density_matrix 1 7.0 0.001 0.001 2.746 2.749 potential_pw2rs 110 12.3 0.008 0.009 2.597 2.618 grid_collocate_task_list 110 9.6 2.047 2.465 2.047 2.465 mp_sum_l 6514 12.8 1.856 2.449 1.856 2.449 mp_alltoall_d11v 2046 13.8 1.935 2.364 1.935 2.364 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.976 1.998 mp_waitany 10164 13.8 1.246 1.912 1.246 1.912 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.870 1.872 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.846 1.866 jit_kernel_multiply 8 16.3 1.089 1.829 1.089 1.829 mp_allgather_i34 2055 14.4 0.672 1.776 0.672 1.776 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.677 1.686 multiply_cannon_metrocomm4 22605 15.4 0.074 0.079 0.781 1.671 acc_transpose_blocks 24660 15.4 0.112 0.115 1.566 1.603 rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.215 0.970 1.599 dbcsr_complete_redistribute 325 12.2 0.270 0.328 1.285 1.556 mp_irecv_dv 57340 16.2 0.657 1.551 0.657 1.551 mp_alltoall_z22v 1111 16.6 1.410 1.514 1.410 1.514 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.369 1.476 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.773000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.636364, yerr=6.342823 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 661.102592E+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 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 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 0.019 0.034 63.576 63.577 qs_mol_dyn_low 1 2.0 0.003 0.004 63.199 63.238 qs_forces 11 3.9 0.002 0.002 63.106 63.107 qs_energies 11 4.9 0.003 0.013 59.796 59.802 scf_env_do_scf 11 5.9 0.001 0.004 51.692 51.693 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.496 42.497 velocity_verlet 10 3.0 0.002 0.004 34.190 34.192 dbcsr_multiply_generic 2055 12.4 0.108 0.111 29.414 29.724 qs_scf_new_mos 99 7.5 0.001 0.001 26.728 26.853 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.727 26.853 ot_scf_mini 99 9.5 0.002 0.003 25.475 25.602 multiply_cannon 2055 13.4 0.211 0.222 22.782 24.282 multiply_cannon_loop 2055 14.4 0.612 0.630 21.524 22.647 ot_mini 99 10.5 0.001 0.001 14.580 14.709 rebuild_ks_matrix 110 8.3 0.000 0.000 12.825 12.946 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.019 12.824 12.946 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.302 11.417 mp_waitall_1 139946 16.5 7.696 10.796 7.696 10.796 multiply_cannon_multrec 16440 15.4 3.929 4.866 9.682 10.534 qs_ot_get_derivative 99 11.5 0.001 0.001 10.121 10.246 init_scf_loop 11 6.9 0.001 0.006 9.154 9.154 multiply_cannon_metrocomm3 16440 15.4 0.043 0.044 4.813 7.853 prepare_preconditioner 11 7.9 0.000 0.001 7.300 7.323 make_preconditioner 11 8.9 0.000 0.002 7.300 7.323 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.631 7.003 sum_up_and_integrate 110 10.3 0.059 0.060 6.903 6.920 integrate_v_rspace 110 11.3 0.003 0.003 6.843 6.860 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.342 6.352 calculate_rho_elec 110 8.6 0.058 0.059 6.341 6.351 qs_ot_get_p 110 10.4 0.001 0.001 6.054 6.191 dbcsr_mm_accdrv_process 34862 16.1 4.596 5.273 5.609 5.762 init_scf_run 11 5.9 0.000 0.001 5.635 5.635 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.634 5.635 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.944 5.378 apply_single 110 13.6 0.000 0.000 4.943 5.378 make_m2s 4110 13.4 0.050 0.051 4.330 4.712 density_rs2pw 110 9.6 0.004 0.005 3.389 4.648 make_images 4110 14.4 0.389 0.504 4.216 4.598 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.889 4.536 ot_diis_step 99 11.5 0.010 0.011 4.423 4.423 rs_pw_transfer 902 11.9 0.010 0.011 3.025 4.268 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.253 4.259 multiply_cannon_sync_h2d 16440 15.4 3.679 4.201 3.679 4.201 pw_transfer 1331 11.6 0.065 0.072 3.936 3.951 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.908 3.908 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.829 3.848 grid_integrate_task_list 110 12.3 3.193 3.440 3.193 3.440 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.337 3.340 cp_fm_redistribute_end 48 14.0 2.082 3.305 2.084 3.306 fft_wrap_pw1pw2_140 451 13.1 0.211 0.215 3.256 3.277 cp_fm_diag_elpa_base 48 14.0 1.154 3.136 1.214 3.249 fft3d_ps 1111 14.6 1.086 1.107 3.131 3.149 wfi_extrapolate 11 7.9 0.001 0.001 3.119 3.119 make_images_data 4110 15.4 0.043 0.048 2.467 2.998 cp_fm_cholesky_invert 11 10.9 2.983 2.991 2.983 2.991 hybrid_alltoall_any 4261 16.3 0.105 0.370 2.188 2.919 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.817 2.818 potential_pw2rs 110 12.3 0.010 0.010 2.569 2.585 calculate_dm_sparse 110 9.5 0.001 0.001 2.552 2.579 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.501 2.577 mp_waitany 17072 13.8 1.217 2.545 1.217 2.545 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.431 2.474 grid_collocate_task_list 110 9.6 2.080 2.466 2.080 2.466 calculate_first_density_matrix 1 7.0 0.001 0.002 2.422 2.423 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.862 2.422 mp_sum_l 6514 12.8 1.704 2.371 1.704 2.371 mp_alltoall_d11v 2046 13.8 1.926 2.364 1.926 2.364 mp_irecv_dv 48980 15.7 0.792 2.301 0.792 2.301 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.183 0.915 2.171 dbcsr_complete_redistribute 325 12.2 0.327 0.372 1.559 2.031 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.009 2.010 jit_kernel_multiply 10 16.6 0.625 1.925 0.625 1.925 acc_transpose_blocks 16440 15.4 0.072 0.074 1.349 1.874 cp_fm_upper_to_full 70 13.6 1.406 1.870 1.406 1.870 cp_fm_cholesky_decompose 22 10.9 1.800 1.823 1.800 1.823 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.725 1.740 mp_allgather_i34 2055 14.4 0.585 1.649 0.585 1.649 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.488 1.504 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.379 1.502 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.043 1.500 acc_transpose_blocks_kernels 16440 16.4 0.209 0.212 0.929 1.450 rs_gather_matrices 110 12.3 0.234 0.259 0.999 1.387 mp_alltoall_z22v 1111 16.6 1.278 1.311 1.278 1.311 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.295 1.306 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.577000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.272727, yerr=9.881948 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 728.670208E+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 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.042 66.215 66.218 qs_mol_dyn_low 1 2.0 0.003 0.004 65.783 65.806 qs_forces 11 3.9 0.003 0.007 65.694 65.695 qs_energies 11 4.9 0.010 0.038 62.213 62.218 scf_env_do_scf 11 5.9 0.001 0.002 53.725 53.729 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 41.839 41.839 velocity_verlet 10 3.0 0.002 0.002 37.712 37.715 dbcsr_multiply_generic 2055 12.4 0.114 0.117 29.582 29.795 qs_scf_new_mos 99 7.5 0.001 0.001 26.199 26.317 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.198 26.316 ot_scf_mini 99 9.5 0.003 0.004 24.579 24.687 multiply_cannon 2055 13.4 0.241 0.254 22.430 23.728 multiply_cannon_loop 2055 14.4 0.880 0.904 21.071 21.701 ot_mini 99 10.5 0.001 0.001 14.125 14.258 multiply_cannon_multrec 24660 15.4 4.227 6.786 12.662 13.865 rebuild_ks_matrix 110 8.3 0.000 0.000 12.609 12.714 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.608 12.714 init_scf_loop 11 6.9 0.002 0.006 11.845 11.845 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.127 11.220 qs_ot_get_derivative 99 11.5 0.001 0.001 9.993 10.106 prepare_preconditioner 11 7.9 0.000 0.000 10.041 10.055 make_preconditioner 11 8.9 0.000 0.002 10.040 10.055 make_full_inverse_cholesky 11 9.9 0.000 0.001 8.299 9.736 dbcsr_mm_accdrv_process 52304 16.0 6.742 8.139 8.291 9.222 sum_up_and_integrate 110 10.3 0.066 0.069 6.802 6.816 integrate_v_rspace 110 11.3 0.003 0.004 6.736 6.749 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.411 6.422 calculate_rho_elec 110 8.6 0.077 0.081 6.410 6.421 mp_waitall_1 121746 16.5 4.556 6.324 4.556 6.324 make_m2s 4110 13.4 0.059 0.061 5.576 5.861 make_images 4110 14.4 0.572 0.688 5.435 5.716 init_scf_run 11 5.9 0.000 0.001 5.647 5.647 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.647 5.647 qs_ot_get_p 110 10.4 0.001 0.001 5.435 5.596 cp_fm_upper_to_full 70 13.8 3.264 4.637 3.264 4.637 pw_transfer 1331 11.6 0.065 0.074 4.082 4.113 ot_diis_step 99 11.5 0.011 0.011 4.096 4.097 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.009 4.094 apply_single 110 13.6 0.000 0.000 4.009 4.094 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.977 4.011 density_rs2pw 110 9.6 0.004 0.005 3.301 3.804 dbcsr_complete_redistribute 325 12.2 0.417 0.456 2.665 3.790 qs_ot_p2m_diag 48 11.0 0.054 0.063 3.614 3.628 grid_integrate_task_list 110 12.3 3.276 3.479 3.276 3.479 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.411 3.467 fft_wrap_pw1pw2_140 451 13.1 0.201 0.213 3.393 3.427 multiply_cannon_sync_h2d 24660 15.4 3.200 3.378 3.200 3.378 fft3d_ps 1111 14.6 1.091 1.125 3.270 3.299 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.093 3.202 make_images_data 4110 15.4 0.046 0.050 2.876 3.189 rs_pw_transfer 902 11.9 0.010 0.011 2.646 3.161 cp_dbcsr_syevd 48 12.0 0.003 0.008 3.136 3.136 hybrid_alltoall_any 4261 16.3 0.119 0.456 2.374 3.113 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.029 3.094 wfi_extrapolate 11 7.9 0.001 0.002 3.082 3.082 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.442 3.079 calculate_dm_sparse 110 9.5 0.001 0.001 2.918 2.955 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.863 2.865 cp_fm_cholesky_invert 11 10.9 2.830 2.840 2.830 2.840 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.732 2.825 mp_alltoall_i22 605 13.7 1.628 2.762 1.628 2.762 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.587 2.590 cp_fm_redistribute_end 48 14.0 1.294 2.558 1.295 2.559 cp_fm_diag_elpa_base 48 14.0 1.184 2.425 1.261 2.531 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.483 2.520 calculate_first_density_matrix 1 7.0 0.001 0.004 2.467 2.469 potential_pw2rs 110 12.3 0.013 0.013 2.397 2.406 mp_alltoall_d11v 2046 13.8 1.837 2.406 1.837 2.406 grid_collocate_task_list 110 9.6 2.183 2.402 2.183 2.402 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.293 2.294 jit_kernel_multiply 12 15.9 1.220 2.237 1.220 2.237 cp_fm_cholesky_decompose 22 10.9 1.726 1.771 1.726 1.771 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.727 1.741 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.693 1.727 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.599 1.704 mp_allgather_i34 2055 14.4 0.463 1.656 0.463 1.656 acc_transpose_blocks 24660 15.4 0.106 0.107 1.558 1.618 mp_waitany 13376 13.8 1.098 1.573 1.098 1.573 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.534 1.549 mp_sum_l 6514 12.8 0.905 1.508 0.905 1.508 multiply_cannon_metrocomm4 20550 15.4 0.058 0.060 0.838 1.490 rs_gather_matrices 110 12.3 0.265 0.292 0.973 1.482 mp_alltoall_z22v 1111 16.6 1.320 1.423 1.320 1.423 mp_irecv_dv 62702 16.1 0.739 1.414 0.739 1.414 rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.180 0.837 1.360 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.239 1.344 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.218000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.636364, yerr=7.214540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 829.489152E+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 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 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 0.018 0.033 57.256 57.257 qs_mol_dyn_low 1 2.0 0.003 0.003 56.941 56.953 qs_forces 11 3.9 0.002 0.002 56.828 56.829 qs_energies 11 4.9 0.001 0.001 53.077 53.083 scf_env_do_scf 11 5.9 0.000 0.001 44.602 44.602 scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 36.660 36.661 velocity_verlet 10 3.0 0.002 0.003 31.905 31.911 dbcsr_multiply_generic 2055 12.4 0.105 0.106 23.321 23.462 qs_scf_new_mos 99 7.5 0.001 0.001 21.096 21.140 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.096 21.140 ot_scf_mini 99 9.5 0.002 0.002 19.843 19.865 multiply_cannon 2055 13.4 0.246 0.266 17.696 19.170 multiply_cannon_loop 2055 14.4 0.319 0.330 16.332 16.682 rebuild_ks_matrix 110 8.3 0.000 0.000 12.248 12.279 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.247 12.279 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.877 10.904 ot_mini 99 10.5 0.001 0.001 10.701 10.716 multiply_cannon_multrec 8220 15.4 3.507 4.838 7.991 8.993 init_scf_loop 11 6.9 0.000 0.000 7.893 7.895 mp_waitall_1 103326 16.6 6.006 7.622 6.006 7.622 qs_ot_get_derivative 99 11.5 0.001 0.001 6.921 6.943 sum_up_and_integrate 110 10.3 0.079 0.081 6.718 6.731 integrate_v_rspace 110 11.3 0.003 0.003 6.639 6.651 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.549 6.561 calculate_rho_elec 110 8.6 0.115 0.116 6.549 6.561 prepare_preconditioner 11 7.9 0.000 0.000 6.173 6.178 make_preconditioner 11 8.9 0.000 0.000 6.173 6.178 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.755 5.839 dbcsr_mm_accdrv_process 17442 15.9 2.972 4.497 4.355 5.595 init_scf_run 11 5.9 0.000 0.001 5.313 5.313 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.312 5.313 qs_ot_get_p 110 10.4 0.001 0.001 5.199 5.240 make_m2s 4110 13.4 0.038 0.040 4.341 4.608 make_images 4110 14.4 0.632 0.683 4.212 4.477 pw_transfer 1331 11.6 0.066 0.072 4.309 4.330 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.201 4.227 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.857 4.146 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.785 3.789 ot_diis_step 99 11.5 0.012 0.012 3.756 3.757 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.670 3.695 apply_single 110 13.6 0.000 0.000 3.669 3.695 fft_wrap_pw1pw2_140 451 13.1 0.215 0.220 3.605 3.639 density_rs2pw 110 9.6 0.004 0.004 3.253 3.622 grid_integrate_task_list 110 12.3 3.351 3.536 3.351 3.536 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.477 3.478 fft3d_ps 1111 14.6 1.147 1.186 3.446 3.469 multiply_cannon_sync_h2d 8220 15.4 2.922 3.032 2.922 3.032 cp_fm_cholesky_invert 11 10.9 2.961 2.966 2.961 2.966 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.940 2.941 cp_fm_redistribute_end 48 14.0 0.750 2.903 0.756 2.905 make_images_data 4110 15.4 0.038 0.043 2.481 2.904 hybrid_alltoall_any 4261 16.3 0.199 0.862 2.419 2.896 cp_fm_diag_elpa_base 48 14.0 1.962 2.701 2.138 2.865 wfi_extrapolate 11 7.9 0.001 0.001 2.814 2.815 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.700 2.701 rs_pw_transfer 902 11.9 0.010 0.010 2.281 2.675 calculate_dm_sparse 110 9.5 0.001 0.001 2.587 2.623 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.588 2.589 grid_collocate_task_list 110 9.6 2.278 2.553 2.278 2.553 calculate_first_density_matrix 1 7.0 0.001 0.001 2.395 2.396 potential_pw2rs 110 12.3 0.015 0.016 2.231 2.240 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.179 2.196 mp_alltoall_d11v 2046 13.8 1.765 2.089 1.765 2.089 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.995 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.980 1.991 jit_kernel_multiply 10 15.7 1.077 1.906 1.077 1.906 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.869 1.880 cp_fm_cholesky_decompose 22 10.9 1.746 1.763 1.746 1.763 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.706 1.710 mp_allgather_i34 2055 14.4 0.551 1.685 0.551 1.685 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.535 1.659 dbcsr_complete_redistribute 325 12.2 0.573 0.601 1.510 1.595 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.537 1.549 mp_waitany 9240 13.8 1.079 1.494 1.079 1.494 qs_create_task_list 11 7.9 0.001 0.001 1.236 1.341 generate_qs_task_list 11 8.9 0.379 0.447 1.236 1.341 rs_gather_matrices 110 12.3 0.323 0.368 0.966 1.258 mp_alltoall_z22v 1111 16.6 1.187 1.220 1.187 1.220 multiply_cannon_metrocomm1 8220 15.4 0.020 0.021 0.788 1.214 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.186 1.204 rs_pw_transfer_RS2PW_140 121 11.5 0.162 0.167 0.804 1.202 x_to_yz 550 16.1 0.573 0.583 1.153 1.164 yz_to_x 561 15.1 0.526 0.538 1.134 1.145 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.257000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.090909, yerr=8.670268 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 1.334678E+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 67104. MP_Allreduce 9672 819. 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 0.022 0.041 90.384 90.386 qs_mol_dyn_low 1 2.0 0.003 0.003 90.047 90.057 qs_forces 11 3.9 0.003 0.004 89.746 89.748 qs_energies 11 4.9 0.002 0.003 85.511 85.512 scf_env_do_scf 11 5.9 0.001 0.001 75.389 75.390 velocity_verlet 10 3.0 0.002 0.003 56.964 56.999 scf_env_do_scf_inner_loop 99 6.5 0.006 0.011 46.353 46.353 dbcsr_multiply_generic 2055 12.4 0.118 0.120 29.537 29.611 init_scf_loop 11 6.9 0.000 0.000 28.963 28.963 qs_scf_new_mos 99 7.5 0.001 0.001 27.432 27.467 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.432 27.467 prepare_preconditioner 11 7.9 0.000 0.000 26.903 26.909 make_preconditioner 11 8.9 0.000 0.000 26.903 26.909 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.939 26.374 ot_scf_mini 99 9.5 0.002 0.002 25.694 25.716 multiply_cannon 2055 13.4 0.341 0.361 22.502 23.326 multiply_cannon_loop 2055 14.4 0.340 0.343 20.736 21.109 cp_fm_upper_to_full 70 14.2 12.984 18.684 12.984 18.684 ot_mini 99 10.5 0.001 0.001 14.634 14.656 rebuild_ks_matrix 110 8.3 0.000 0.001 14.514 14.539 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.514 14.539 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.152 13.175 multiply_cannon_multrec 8220 15.4 5.519 5.755 10.747 10.889 dbcsr_complete_redistribute 325 12.2 1.025 1.040 7.587 10.860 qs_ot_get_derivative 99 11.5 0.001 0.001 10.164 10.184 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.528 9.800 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.949 9.194 mp_alltoall_i22 605 13.7 5.558 8.842 5.558 8.842 mp_waitall_1 84994 16.7 7.463 8.258 7.463 8.258 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.059 8.098 calculate_rho_elec 110 8.6 0.227 0.227 8.059 8.098 sum_up_and_integrate 110 10.3 0.150 0.151 7.642 7.657 integrate_v_rspace 110 11.3 0.003 0.004 7.492 7.505 qs_ot_get_p 110 10.4 0.001 0.001 5.912 5.934 make_m2s 4110 13.4 0.043 0.044 5.351 5.836 init_scf_run 11 5.9 0.000 0.001 5.796 5.796 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.796 5.796 make_images 4110 14.4 0.876 0.928 5.163 5.648 pw_transfer 1331 11.6 0.075 0.075 5.529 5.542 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.412 5.425 cp_fm_cholesky_invert 11 10.9 5.373 5.378 5.373 5.378 dbcsr_mm_accdrv_process 11614 15.7 3.324 3.660 5.085 5.349 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.595 5.075 apply_single 110 13.6 0.000 0.000 4.595 5.075 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 4.612 5.004 fft_wrap_pw1pw2_140 451 13.1 0.222 0.227 4.681 4.691 fft3d_ps 1111 14.6 1.295 1.305 4.606 4.616 ot_diis_step 99 11.5 0.015 0.016 4.456 4.457 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.363 4.370 density_rs2pw 110 9.6 0.004 0.004 4.019 4.074 multiply_cannon_sync_h2d 8220 15.4 3.957 3.965 3.957 3.965 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.913 3.913 grid_integrate_task_list 110 12.3 3.725 3.859 3.725 3.859 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.713 3.715 hybrid_alltoall_any 4261 16.3 0.257 0.559 2.920 3.654 make_images_data 4110 15.4 0.041 0.045 2.923 3.574 wfi_extrapolate 11 7.9 0.001 0.001 3.347 3.348 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.874 3.326 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.294 3.294 cp_fm_diag_elpa_base 48 14.0 2.735 2.950 3.292 3.292 calculate_dm_sparse 110 9.5 0.001 0.001 3.137 3.157 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.884 2.888 grid_collocate_task_list 110 9.6 2.685 2.730 2.685 2.730 potential_pw2rs 110 12.3 0.021 0.022 2.597 2.599 rs_pw_transfer 902 11.9 0.011 0.011 2.387 2.450 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.399 2.411 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.388 2.395 calculate_first_density_matrix 1 7.0 0.001 0.001 2.323 2.323 qs_env_update_s_mstruct 11 6.9 0.012 0.023 2.234 2.299 mp_alltoall_d11v 2046 13.8 2.097 2.195 2.097 2.195 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.088 2.179 cp_fm_cholesky_decompose 22 10.9 2.052 2.078 2.052 2.078 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.967 1.970 qs_create_task_list 11 7.9 0.001 0.001 1.900 1.948 generate_qs_task_list 11 8.9 0.735 0.788 1.899 1.948 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.796 1.826 jit_kernel_multiply 10 15.2 1.561 1.810 1.561 1.810 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.386000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1196.090909, yerr=57.105094 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.002816E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4085 56760. MP_Allreduce 11253 785. MP_Sync 170 MP_Alltoall 2226 2523677. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 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 0.029 0.080 206.120 206.121 qs_mol_dyn_low 1 2.0 0.006 0.021 205.506 205.577 qs_forces 11 3.9 0.004 0.009 205.329 205.331 qs_energies 11 4.9 0.004 0.019 199.715 199.728 scf_env_do_scf 11 5.9 0.001 0.004 182.346 182.350 scf_env_do_scf_inner_loop 117 6.6 0.003 0.011 161.607 161.609 dbcsr_multiply_generic 2507 12.6 0.178 0.184 125.263 125.774 velocity_verlet 10 3.0 0.001 0.002 123.714 123.716 qs_scf_new_mos 117 7.6 0.001 0.001 121.114 121.360 qs_scf_loop_do_ot 117 8.6 0.001 0.002 121.113 121.359 ot_scf_mini 117 9.6 0.003 0.005 114.547 114.811 multiply_cannon 2507 13.6 0.237 0.247 101.741 103.522 multiply_cannon_loop 2507 14.6 2.094 2.171 99.491 100.869 ot_mini 117 10.6 0.001 0.006 66.014 66.267 multiply_cannon_multrec 60168 15.6 33.203 34.685 41.871 43.619 qs_ot_get_derivative 117 11.6 0.001 0.003 41.108 41.353 rebuild_ks_matrix 128 8.3 0.001 0.001 33.936 34.187 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 33.935 34.187 mp_waitall_1 267128 16.5 28.823 32.173 28.823 32.173 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.480 30.696 multiply_cannon_sync_h2d 60168 15.6 27.211 28.743 27.211 28.743 qs_ot_get_p 128 10.4 0.001 0.001 26.591 26.891 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.335 25.169 apply_single 128 13.6 0.001 0.001 24.335 25.169 ot_diis_step 117 11.6 0.008 0.012 24.573 24.574 init_scf_loop 11 6.9 0.001 0.007 20.660 20.662 qs_ot_p2m_diag 83 11.4 0.077 0.092 19.870 19.981 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.212 19.359 multiply_cannon_metrocomm3 60168 15.6 0.115 0.118 15.863 18.463 cp_dbcsr_syevd 83 12.4 0.004 0.005 17.272 17.274 prepare_preconditioner 11 7.9 0.000 0.000 15.997 16.058 make_preconditioner 11 8.9 0.000 0.002 15.997 16.058 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.216 15.417 cp_fm_diag_elpa 83 13.4 0.000 0.001 14.436 14.440 sum_up_and_integrate 128 10.3 0.090 0.107 14.369 14.381 cp_fm_redistribute_end 83 14.4 11.416 14.366 11.427 14.368 integrate_v_rspace 128 11.3 0.004 0.005 14.279 14.295 make_m2s 5014 13.6 0.104 0.113 13.840 14.184 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.036 14.163 calculate_rho_elec 128 8.7 0.045 0.065 14.035 14.162 cp_fm_diag_elpa_base 83 14.4 2.899 13.991 2.930 14.107 make_images 5014 14.6 0.398 0.419 13.660 14.011 init_scf_run 11 5.9 0.000 0.002 13.167 13.167 scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.166 13.167 density_rs2pw 128 9.7 0.007 0.007 7.367 10.547 mp_sum_l 7870 13.0 8.442 9.580 8.442 9.580 wfi_extrapolate 11 7.9 0.001 0.001 9.156 9.156 cp_fm_cholesky_invert 11 10.9 9.113 9.121 9.113 9.121 rs_pw_transfer 1046 11.9 0.016 0.018 5.838 8.958 dbcsr_mm_accdrv_process 124484 16.2 3.290 3.450 8.230 8.879 calculate_dm_sparse 128 9.5 0.001 0.001 8.643 8.729 pw_transfer 1547 11.6 0.075 0.095 8.191 8.442 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 7.986 8.244 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.044 8.204 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.932 8.070 multiply_cannon_metrocomm1 60168 15.6 0.086 0.093 6.391 8.023 make_images_data 5014 15.6 0.065 0.071 6.829 7.840 grid_integrate_task_list 128 12.3 7.020 7.508 7.020 7.508 hybrid_alltoall_any 5200 16.5 0.290 2.251 5.990 7.430 fft_wrap_pw1pw2_140 523 13.2 0.445 0.512 6.915 7.212 cp_dbcsr_sm_fm_multiply 37 9.5 0.003 0.004 7.185 7.193 fft3d_ps 1291 14.7 2.104 2.902 6.772 6.944 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.327 6.389 mp_waitany 16020 13.9 2.679 5.828 2.679 5.828 grid_collocate_task_list 128 9.7 4.548 5.802 4.548 5.802 mp_alltoall_d11v 2415 14.1 4.322 5.663 4.322 5.663 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.299 2.159 5.315 potential_pw2rs 128 12.3 0.009 0.011 4.751 4.786 cp_fm_cholesky_decompose 22 10.9 4.678 4.693 4.678 4.693 mp_sum_d 4462 12.2 3.627 4.322 3.627 4.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.121000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.454545, yerr=6.272068 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383584 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 835.534848E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473828432560 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4127 56635. MP_Allreduce 11357 942. MP_Sync 172 MP_Alltoall 1983 4971411. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_comm_split 84 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.039 0.075 196.232 196.233 qs_mol_dyn_low 1 2.0 0.003 0.004 195.727 195.745 qs_forces 11 3.9 0.003 0.007 195.605 195.606 qs_energies 11 4.9 0.002 0.002 188.748 188.758 scf_env_do_scf 11 5.9 0.001 0.001 171.622 171.632 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 138.118 138.121 velocity_verlet 10 3.0 0.001 0.002 122.774 122.777 dbcsr_multiply_generic 2529 12.6 0.187 0.194 100.324 101.491 qs_scf_new_mos 118 7.6 0.001 0.001 96.614 97.091 qs_scf_loop_do_ot 118 8.6 0.001 0.001 96.613 97.090 ot_scf_mini 118 9.6 0.004 0.004 91.782 92.317 multiply_cannon 2529 13.6 0.482 0.538 80.098 85.016 multiply_cannon_loop 2529 14.6 1.259 1.305 76.727 79.091 ot_mini 118 10.6 0.001 0.001 51.597 52.069 mp_waitall_1 216598 16.6 24.934 40.013 24.934 40.013 multiply_cannon_multrec 30348 15.6 22.358 27.067 33.796 38.944 rebuild_ks_matrix 129 8.3 0.001 0.001 34.268 34.888 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 34.268 34.887 init_scf_loop 11 6.9 0.000 0.000 33.413 33.416 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.894 31.455 qs_ot_get_derivative 118 11.6 0.001 0.002 29.538 30.066 prepare_preconditioner 11 7.9 0.000 0.000 28.896 28.971 make_preconditioner 11 8.9 0.000 0.000 28.896 28.971 multiply_cannon_metrocomm3 30348 15.6 0.096 0.102 15.716 28.926 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.548 28.098 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.135 23.214 apply_single 129 13.6 0.001 0.001 22.135 23.214 qs_ot_get_p 129 10.4 0.001 0.001 21.685 22.287 multiply_cannon_sync_h2d 30348 15.6 19.611 22.091 19.611 22.091 ot_diis_step 118 11.6 0.015 0.015 21.884 21.885 cp_fm_cholesky_invert 11 10.9 16.907 16.919 16.907 16.919 qs_ot_p2m_diag 84 11.4 0.189 0.218 16.790 16.823 make_m2s 5058 13.6 0.091 0.096 14.527 16.167 make_images 5058 14.6 1.149 1.334 14.315 15.956 cp_dbcsr_syevd 84 12.4 0.005 0.006 15.626 15.628 sum_up_and_integrate 129 10.3 0.115 0.134 15.336 15.366 integrate_v_rspace 129 11.3 0.003 0.004 15.221 15.255 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.679 14.706 calculate_rho_elec 129 8.7 0.089 0.106 14.679 14.705 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.404 12.415 cp_fm_redistribute_end 84 14.4 7.245 12.338 7.260 12.344 init_scf_run 11 5.9 0.000 0.001 12.309 12.311 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.309 12.311 cp_fm_diag_elpa_base 84 14.4 4.845 11.823 5.062 12.181 dbcsr_mm_accdrv_process 62758 16.2 5.100 6.649 10.887 11.651 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.133 11.530 make_images_data 5058 15.6 0.064 0.072 8.866 10.790 multiply_cannon_metrocomm4 27819 15.6 0.098 0.113 3.715 10.563 density_rs2pw 129 9.7 0.006 0.007 7.958 10.395 mp_irecv_dv 70084 16.3 3.518 10.174 3.518 10.174 hybrid_alltoall_any 5245 16.5 0.342 1.508 7.546 9.817 pw_transfer 1559 11.6 0.087 0.108 9.472 9.553 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 9.245 9.330 wfi_extrapolate 11 7.9 0.001 0.001 8.558 8.558 rs_pw_transfer 1054 12.0 0.014 0.016 6.109 8.538 fft_wrap_pw1pw2_140 527 13.2 0.477 0.537 8.079 8.171 grid_integrate_task_list 129 12.3 7.228 7.734 7.228 7.734 fft3d_ps 1301 14.7 2.771 2.943 7.598 7.639 cp_fm_cholesky_decompose 22 10.9 7.076 7.162 7.076 7.162 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.192 6.967 calculate_dm_sparse 129 9.5 0.001 0.001 6.587 6.769 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.748 6.758 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.836 6.014 grid_collocate_task_list 129 9.7 4.736 5.912 4.736 5.912 mp_sum_l 7936 13.1 3.910 5.733 3.910 5.733 potential_pw2rs 129 12.3 0.015 0.017 5.433 5.451 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.361 5.437 mp_alltoall_d11v 2429 14.1 4.381 5.407 4.381 5.407 mp_allgather_i34 2529 14.6 1.930 5.102 1.930 5.102 mp_waitany 11836 13.9 2.518 5.013 2.518 5.013 rs_pw_transfer_RS2PW_140 140 11.5 0.353 0.378 2.102 4.541 jit_kernel_multiply 13 15.9 2.766 4.329 2.766 4.329 dbcsr_complete_redistribute 397 12.7 0.791 0.876 3.264 4.123 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=196.233000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=793.909091, yerr=4.122103 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/17/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 2.906045E+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 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 931.950592E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4077 57304. MP_Allreduce 11231 986. MP_Sync 168 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_comm_split 82 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.081 176.185 176.194 qs_mol_dyn_low 1 2.0 0.003 0.004 175.433 175.447 qs_forces 11 3.9 0.003 0.003 175.285 175.292 qs_energies 11 4.9 0.002 0.007 168.645 168.656 scf_env_do_scf 11 5.9 0.001 0.002 153.126 153.127 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 118.298 118.299 velocity_verlet 10 3.0 0.002 0.002 112.512 112.515 dbcsr_multiply_generic 2485 12.5 0.180 0.185 80.827 82.076 qs_scf_new_mos 116 7.6 0.001 0.001 79.996 80.319 qs_scf_loop_do_ot 116 8.6 0.001 0.002 79.995 80.318 ot_scf_mini 116 9.6 0.004 0.005 75.896 76.267 multiply_cannon 2485 13.5 0.495 0.513 61.244 65.811 multiply_cannon_loop 2485 14.5 0.841 0.870 58.104 60.987 ot_mini 116 10.6 0.001 0.001 42.086 42.445 init_scf_loop 11 6.9 0.001 0.006 34.726 34.727 mp_waitall_1 169034 16.6 24.721 33.823 24.721 33.823 rebuild_ks_matrix 127 8.3 0.001 0.001 30.771 31.279 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.020 30.770 31.279 prepare_preconditioner 11 7.9 0.000 0.001 30.644 30.686 make_preconditioner 11 8.9 0.000 0.002 30.644 30.686 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.351 29.708 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.705 28.169 multiply_cannon_multrec 19880 15.5 13.436 16.105 22.011 24.540 multiply_cannon_metrocomm3 19880 15.5 0.058 0.062 15.009 24.453 qs_ot_get_derivative 116 11.6 0.001 0.002 22.538 22.904 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.727 20.604 apply_single 127 13.6 0.001 0.001 19.727 20.604 qs_ot_get_p 127 10.4 0.001 0.001 19.328 19.780 ot_diis_step 116 11.6 0.018 0.024 19.449 19.449 multiply_cannon_sync_h2d 19880 15.5 14.216 15.631 14.216 15.631 make_m2s 4970 13.5 0.081 0.086 14.628 15.627 make_images 4970 14.5 1.161 1.243 14.395 15.397 qs_ot_p2m_diag 82 11.4 0.262 0.269 15.097 15.103 sum_up_and_integrate 127 10.3 0.131 0.143 14.675 14.702 integrate_v_rspace 127 11.3 0.003 0.004 14.544 14.571 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.427 14.473 calculate_rho_elec 127 8.7 0.131 0.146 14.427 14.472 cp_fm_cholesky_invert 11 10.9 14.361 14.369 14.361 14.369 cp_dbcsr_syevd 82 12.4 0.006 0.008 14.115 14.116 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.993 10.995 cp_fm_redistribute_end 82 14.4 4.154 10.932 4.168 10.933 cp_fm_diag_elpa_base 82 14.4 6.344 10.357 6.745 10.815 make_images_data 4970 15.5 0.060 0.068 9.048 10.504 init_scf_run 11 5.9 0.000 0.001 10.499 10.500 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.499 10.500 hybrid_alltoall_any 5155 16.4 0.429 1.967 7.816 9.737 density_rs2pw 127 9.7 0.006 0.006 7.323 9.380 pw_transfer 1535 11.6 0.085 0.106 9.159 9.274 multiply_cannon_metrocomm4 17395 15.5 0.062 0.072 3.408 9.242 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.937 9.059 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.795 9.057 mp_irecv_dv 49801 16.2 3.286 9.000 3.286 9.000 dbcsr_mm_accdrv_process 41158 16.2 4.366 5.107 8.032 8.116 fft_wrap_pw1pw2_140 519 13.2 0.475 0.513 7.902 8.029 grid_integrate_task_list 127 12.3 7.236 7.712 7.236 7.712 wfi_extrapolate 11 7.9 0.005 0.029 7.475 7.475 cp_fm_upper_to_full 104 14.5 5.662 7.349 5.662 7.349 cp_fm_cholesky_decompose 22 10.9 7.284 7.320 7.284 7.320 fft3d_ps 1281 14.7 2.648 2.869 7.211 7.298 rs_pw_transfer 1038 11.9 0.013 0.014 5.133 7.216 dbcsr_complete_redistribute 393 12.7 1.171 1.201 4.564 6.289 calculate_dm_sparse 127 9.5 0.001 0.001 5.694 5.801 grid_collocate_task_list 127 9.7 4.855 5.767 4.855 5.767 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.450 5.461 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.511 5.177 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.389 5.106 mp_alltoall_d11v 2401 14.1 4.325 5.020 4.325 5.020 potential_pw2rs 127 12.3 0.020 0.023 4.833 4.850 mp_allgather_i34 2485 14.5 1.674 4.792 1.674 4.792 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.527 4.673 mp_sum_l 7804 13.0 3.160 4.646 3.160 4.646 mp_waitany 11660 13.9 2.324 4.403 2.324 4.403 rs_pw_transfer_RS2PW_140 138 11.5 0.328 0.352 1.909 3.975 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.273 3.966 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.926 3.949 mp_alltoall_i22 712 14.1 1.923 3.811 1.923 3.811 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.770 3.772 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.575 3.619 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.194000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=884.090909, yerr=9.404588 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/18/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 4.353788E+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 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.136386E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.075 190.955 190.957 qs_mol_dyn_low 1 2.0 0.003 0.004 189.951 189.965 qs_forces 11 3.9 0.005 0.024 189.830 189.838 qs_energies 11 4.9 0.030 0.036 182.591 182.603 scf_env_do_scf 11 5.9 0.001 0.003 165.258 165.264 velocity_verlet 10 3.0 0.002 0.002 125.928 125.932 scf_env_do_scf_inner_loop 117 6.6 0.008 0.030 118.419 118.420 dbcsr_multiply_generic 2507 12.6 0.189 0.193 79.804 80.800 qs_scf_new_mos 117 7.6 0.003 0.009 80.102 80.408 qs_scf_loop_do_ot 117 8.6 0.001 0.002 80.099 80.408 ot_scf_mini 117 9.6 0.004 0.005 75.574 75.880 multiply_cannon 2507 13.6 0.554 0.589 54.935 57.700 multiply_cannon_loop 2507 14.6 1.174 1.203 51.274 53.649 init_scf_loop 11 6.9 0.001 0.004 46.712 46.714 ot_mini 117 10.6 0.001 0.001 42.337 42.626 prepare_preconditioner 11 7.9 0.000 0.001 42.571 42.607 make_preconditioner 11 8.9 0.000 0.002 42.570 42.607 make_full_inverse_cholesky 11 9.9 0.000 0.001 36.124 41.099 multiply_cannon_multrec 30084 15.6 14.044 19.481 26.134 31.040 rebuild_ks_matrix 128 8.3 0.001 0.001 30.374 30.756 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.021 30.373 30.755 mp_waitall_1 147882 16.7 17.556 28.566 17.556 28.566 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.377 27.730 qs_ot_get_derivative 117 11.6 0.002 0.005 22.667 22.976 make_m2s 5014 13.6 0.096 0.102 20.528 21.562 make_images 5014 14.6 1.948 2.229 20.222 21.262 qs_ot_get_p 128 10.4 0.001 0.001 19.483 19.790 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.045 19.705 apply_single 128 13.6 0.001 0.001 19.045 19.705 ot_diis_step 117 11.6 0.018 0.019 19.549 19.551 cp_fm_upper_to_full 105 14.7 11.058 16.359 11.058 16.359 cp_fm_cholesky_invert 11 10.9 16.331 16.340 16.331 16.340 multiply_cannon_metrocomm3 30084 15.6 0.046 0.048 6.381 16.244 qs_ot_p2m_diag 83 11.4 0.342 0.389 15.370 15.423 sum_up_and_integrate 128 10.3 0.140 0.152 14.973 14.999 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.925 14.964 calculate_rho_elec 128 8.7 0.175 0.190 14.924 14.963 integrate_v_rspace 128 11.3 0.004 0.005 14.832 14.862 cp_dbcsr_syevd 83 12.4 0.006 0.008 14.069 14.070 multiply_cannon_sync_h2d 30084 15.6 11.704 13.039 11.704 13.039 dbcsr_complete_redistribute 395 12.7 1.520 1.650 9.037 12.821 make_images_data 5014 15.6 0.063 0.068 11.126 12.718 dbcsr_mm_accdrv_process 62264 16.2 7.437 8.485 11.668 12.252 hybrid_alltoall_any 5200 16.5 0.526 2.227 9.905 12.146 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.676 11.457 init_scf_run 11 5.9 0.001 0.003 11.320 11.322 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.319 11.322 cp_fm_diag_elpa 83 13.4 0.001 0.001 10.950 10.953 cp_fm_redistribute_end 83 14.4 1.897 10.876 1.912 10.881 cp_fm_diag_elpa_base 83 14.4 8.355 10.252 8.934 10.740 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.424 10.124 pw_transfer 1547 11.6 0.087 0.104 9.755 9.831 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.395 9.614 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.528 9.611 mp_alltoall_i22 716 14.1 5.584 9.326 5.584 9.326 density_rs2pw 128 9.7 0.006 0.006 7.338 8.757 fft_wrap_pw1pw2_140 523 13.2 0.483 0.495 8.440 8.560 grid_integrate_task_list 128 12.3 7.493 7.908 7.493 7.908 fft3d_ps 1291 14.7 2.780 2.859 7.752 7.823 wfi_extrapolate 11 7.9 0.002 0.007 7.731 7.731 cp_fm_cholesky_decompose 22 10.9 7.617 7.712 7.617 7.712 multiply_cannon_metrocomm4 25070 15.6 0.077 0.087 2.819 7.624 mp_irecv_dv 76098 16.2 2.674 7.354 2.674 7.354 calculate_dm_sparse 128 9.5 0.001 0.001 6.440 6.539 rs_pw_transfer 1046 11.9 0.013 0.014 4.786 6.283 mp_alltoall_d11v 2415 14.1 4.992 5.909 4.992 5.909 grid_collocate_task_list 128 9.7 5.075 5.745 5.075 5.745 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.659 5.695 potential_pw2rs 128 12.3 0.023 0.023 4.749 4.767 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.550 4.663 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 4.479 4.483 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.389 4.480 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.149 4.220 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.957000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.909091, yerr=18.213155 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806314816 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.495933E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+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 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591807936 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4040 57672. MP_Allreduce 11097 1171. MP_Sync 87 MP_Alltoall 1724 18848449. 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 0.018 0.035 180.298 180.299 qs_mol_dyn_low 1 2.0 0.003 0.003 179.744 179.757 qs_forces 11 3.9 0.003 0.003 179.614 179.622 qs_energies 11 4.9 0.002 0.002 172.018 172.029 scf_env_do_scf 11 5.9 0.001 0.001 154.723 154.730 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 117.896 117.897 velocity_verlet 10 3.0 0.002 0.002 117.595 117.600 qs_scf_new_mos 118 7.6 0.001 0.001 77.852 77.964 qs_scf_loop_do_ot 118 8.6 0.001 0.001 77.851 77.963 dbcsr_multiply_generic 2527 12.6 0.183 0.188 75.636 76.169 ot_scf_mini 118 9.6 0.004 0.004 73.317 73.418 multiply_cannon 2527 13.6 0.583 0.615 55.459 60.583 multiply_cannon_loop 2527 14.6 0.444 0.455 50.775 51.759 ot_mini 118 10.6 0.001 0.001 40.592 40.709 init_scf_loop 11 6.9 0.000 0.000 36.677 36.678 mp_waitall_1 126780 16.7 27.095 34.948 27.095 34.948 prepare_preconditioner 11 7.9 0.000 0.000 32.678 32.717 make_preconditioner 11 8.9 0.000 0.000 32.678 32.717 rebuild_ks_matrix 129 8.3 0.001 0.001 30.726 30.821 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 30.725 30.820 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.527 30.805 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.993 28.069 multiply_cannon_multrec 10108 15.6 10.482 15.124 17.799 21.879 multiply_cannon_metrocomm3 10108 15.6 0.023 0.025 13.107 20.699 qs_ot_get_derivative 118 11.6 0.002 0.002 20.289 20.394 ot_diis_step 118 11.6 0.020 0.021 20.229 20.229 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.741 20.054 apply_single 129 13.6 0.001 0.001 19.740 20.053 qs_ot_get_p 129 10.4 0.001 0.001 19.569 19.746 cp_fm_cholesky_invert 11 10.9 18.828 18.835 18.828 18.835 make_m2s 5054 13.6 0.067 0.072 16.446 18.736 make_images 5054 14.6 2.277 2.642 16.138 18.421 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.968 16.006 calculate_rho_elec 129 8.7 0.261 0.270 15.967 16.006 qs_ot_p2m_diag 83 11.4 0.495 0.501 15.584 15.600 sum_up_and_integrate 129 10.3 0.181 0.193 15.547 15.594 integrate_v_rspace 129 11.3 0.004 0.004 15.365 15.422 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.414 14.415 make_images_data 5054 15.6 0.052 0.061 10.042 12.744 multiply_cannon_sync_h2d 10108 15.6 11.627 12.309 11.627 12.309 hybrid_alltoall_any 5240 16.5 0.821 3.668 9.827 12.291 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.241 11.253 cp_fm_diag_elpa_base 83 14.4 10.995 11.080 11.230 11.243 init_scf_run 11 5.9 0.000 0.001 10.494 10.494 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.493 10.494 pw_transfer 1559 11.6 0.086 0.095 10.302 10.347 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 10.077 10.129 fft_wrap_pw1pw2_140 527 13.2 0.500 0.521 8.828 8.876 density_rs2pw 129 9.7 0.005 0.006 7.423 8.292 grid_integrate_task_list 129 12.3 7.799 8.284 7.799 8.284 fft3d_ps 1301 14.7 2.729 2.803 8.224 8.244 cp_fm_cholesky_decompose 22 10.9 8.131 8.235 8.131 8.235 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.146 8.230 mp_allgather_i34 2527 14.6 2.879 7.755 2.879 7.755 multiply_cannon_metrocomm1 10108 15.6 0.028 0.029 4.607 7.601 dbcsr_mm_accdrv_process 20926 16.1 2.645 3.479 6.945 7.551 wfi_extrapolate 11 7.9 0.001 0.001 7.534 7.534 mp_alltoall_d11v 2423 14.1 5.314 6.428 5.314 6.428 calculate_dm_sparse 129 9.5 0.001 0.001 6.190 6.299 grid_collocate_task_list 129 9.7 5.440 6.092 5.440 6.092 dbcsr_complete_redistribute 395 12.7 2.113 2.196 5.276 5.688 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.303 5.305 rs_pw_transfer 1054 12.0 0.012 0.013 4.353 5.278 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.169 5.183 multiply_cannon_metrocomm4 7581 15.6 0.024 0.028 1.900 5.066 mp_irecv_dv 29086 15.9 1.863 4.981 1.863 4.981 potential_pw2rs 129 12.3 0.027 0.028 4.823 4.840 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.086 4.130 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.556 3.873 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.824 3.871 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.425 3.756 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.625 3.695 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.649 3.668 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.610 3.637 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=180.299000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1402.545455, yerr=51.347946 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410026932224 0.0% 0.0% 100.0% flops 32 x 32 x 32 1930587799552 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957877121024 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 11444723269632 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019199483904 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019199483904 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 92.803070E+12 0.0% 0.0% 100.0% flops max/rank 11.607223E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705605184 0.0% 0.0% 100.0% number of processed stacks 1948912 0.0% 0.0% 100.0% average stack size 0.0 0.0 3440.7 marketing flops 143.514185E+12 ------------------------------------------------------------------------------- # multiplications 2488 max memory usage/rank 3.097702E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99520 MPI messages size (bytes): total size 1.127523E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.329611E+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 44888 34846277632 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716109087456 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4044 58548. MP_Allreduce 11107 1512. MP_Sync 87 MP_Alltoall 1700 36954293. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.063 0.071 305.161 305.169 qs_mol_dyn_low 1 2.0 0.003 0.004 304.365 304.377 qs_forces 11 3.9 0.003 0.003 303.779 303.781 qs_energies 11 4.9 0.002 0.002 294.293 294.303 scf_env_do_scf 11 5.9 0.001 0.001 271.589 271.602 velocity_verlet 10 3.0 0.009 0.011 218.939 219.008 scf_env_do_scf_inner_loop 116 6.6 0.005 0.009 144.028 144.030 init_scf_loop 11 6.9 0.000 0.000 127.287 127.290 prepare_preconditioner 11 7.9 0.000 0.000 122.045 122.076 make_preconditioner 11 8.9 0.000 0.000 122.045 122.075 make_full_inverse_cholesky 11 9.9 0.000 0.000 97.892 119.173 qs_scf_new_mos 116 7.6 0.001 0.001 92.380 92.487 qs_scf_loop_do_ot 116 8.6 0.001 0.001 92.380 92.486 ot_scf_mini 116 9.6 0.004 0.004 87.643 87.734 dbcsr_multiply_generic 2488 12.5 0.211 0.217 83.251 83.867 cp_fm_upper_to_full 105 14.8 54.142 77.354 54.142 77.354 multiply_cannon 2488 13.5 0.699 0.728 58.144 58.736 multiply_cannon_loop 2488 14.5 0.465 0.471 54.621 56.038 ot_mini 116 10.6 0.001 0.001 44.621 44.713 dbcsr_complete_redistribute 395 12.7 3.973 4.003 29.914 42.719 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.461 39.169 rebuild_ks_matrix 127 8.3 0.001 0.001 39.042 39.103 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 39.041 39.102 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.109 36.629 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.885 35.951 mp_alltoall_i22 714 14.1 21.902 34.784 21.902 34.784 cp_fm_cholesky_invert 11 10.9 34.345 34.351 34.345 34.351 mp_waitall_1 102888 16.8 28.316 32.408 28.316 32.408 qs_ot_get_p 127 10.4 0.001 0.001 27.691 27.775 qs_ot_get_derivative 116 11.6 0.002 0.002 24.778 24.876 qs_ot_p2m_diag 83 11.4 0.879 0.890 23.556 23.586 cp_dbcsr_syevd 83 12.4 0.006 0.006 21.827 21.829 qs_rho_update_rho_low 127 7.7 0.001 0.001 21.075 21.098 calculate_rho_elec 127 8.7 0.479 0.480 21.074 21.098 make_m2s 4976 13.5 0.076 0.079 20.302 21.074 make_images 4976 14.5 3.756 3.932 19.826 20.602 sum_up_and_integrate 127 10.3 0.318 0.319 20.117 20.197 integrate_v_rspace 127 11.3 0.004 0.004 19.798 19.878 multiply_cannon_metrocomm3 9952 15.5 0.023 0.024 18.513 19.874 ot_diis_step 116 11.6 0.022 0.022 19.800 19.800 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.085 19.290 apply_single 127 13.6 0.001 0.001 19.085 19.290 cp_fm_diag_elpa 83 13.4 0.000 0.000 18.468 18.468 cp_fm_diag_elpa_base 83 14.4 13.936 15.604 18.463 18.464 multiply_cannon_multrec 9952 15.5 10.499 12.307 17.966 18.027 multiply_cannon_sync_h2d 9952 15.5 15.541 15.550 15.541 15.550 hybrid_alltoall_any 5162 16.4 1.289 3.011 11.109 12.909 pw_transfer 1535 11.6 0.092 0.093 12.776 12.788 make_images_data 4976 15.5 0.059 0.063 10.917 12.700 fft_wrap_pw1pw2 1281 12.7 0.011 0.011 12.544 12.555 init_scf_run 11 5.9 0.000 0.001 12.492 12.494 scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.492 12.494 fft_wrap_pw1pw2_140 519 13.2 0.537 0.542 11.069 11.090 fft3d_ps 1281 14.7 2.715 2.723 10.603 10.613 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.656 9.732 mp_alltoall_d11v 2407 14.1 8.597 9.489 8.597 9.489 wfi_extrapolate 11 7.9 0.001 0.001 9.363 9.363 cp_fm_cholesky_decompose 22 10.9 9.253 9.273 9.253 9.273 dbcsr_mm_accdrv_process 20602 16.0 3.828 5.722 7.230 9.102 density_rs2pw 127 9.7 0.005 0.005 8.620 8.750 grid_integrate_task_list 127 12.3 8.535 8.683 8.535 8.683 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.163 8.164 calculate_dm_sparse 127 9.5 0.001 0.001 6.612 6.651 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.394 6.476 rs_scatter_matrices 138 9.7 3.676 4.489 6.113 6.356 grid_collocate_task_list 127 9.7 6.321 6.350 6.321 6.350 copy_dbcsr_to_fm 186 11.8 0.004 0.005 6.221 6.324 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=305.169000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2737.636364, yerr=176.771693 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 1.261466E+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 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. 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 0.034 0.145 85.450 85.451 qs_energies 1 2.0 0.000 0.000 84.568 84.581 ls_scf 1 3.0 0.002 0.014 83.649 83.662 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.557 72.716 multiply_cannon 111 7.7 0.017 0.020 55.755 57.330 multiply_cannon_loop 111 8.7 0.209 0.226 52.375 54.034 ls_scf_main 1 4.0 0.000 0.003 52.396 52.408 density_matrix_trs4 2 5.0 0.002 0.003 46.822 46.894 ls_scf_init_scf 1 4.0 0.000 0.001 28.195 28.196 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.069 27.123 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.990 25.008 mp_waitall_1 11031 10.9 22.416 24.393 22.416 24.393 multiply_cannon_multrec 2664 9.7 8.195 9.043 15.487 17.289 multiply_cannon_sync_h2d 2664 9.7 13.626 15.585 13.626 15.585 multiply_cannon_metrocomm1 2664 9.7 0.009 0.011 9.641 13.496 make_m2s 222 7.7 0.008 0.011 13.095 13.486 make_images 222 8.7 0.099 0.110 13.073 13.467 make_images_data 222 9.7 0.004 0.005 7.651 8.180 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.452 7.990 dbcsr_mm_accdrv_process 4760 10.4 0.513 0.600 6.912 7.854 hybrid_alltoall_any 227 10.6 0.215 1.853 6.591 7.719 dbcsr_mm_accdrv_process_sort 4760 11.4 6.198 7.084 6.198 7.084 calculate_norms 4752 9.8 5.530 6.192 5.530 6.192 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.029 5.157 mp_sum_l 807 5.4 3.238 4.891 3.238 4.891 make_images_sizes 222 9.7 0.000 0.000 0.690 3.878 mp_alltoall_i44 222 10.7 0.689 3.878 0.689 3.878 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.381 3.663 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.054 3.580 mp_irecv_dv 6231 10.9 2.035 3.547 2.035 3.547 arnoldi_extremal 4 6.8 0.000 0.000 3.318 3.342 arnoldi_normal_ev 4 7.8 0.001 0.002 3.318 3.341 build_subspace 16 8.4 0.009 0.012 3.222 3.224 ls_scf_post 1 4.0 0.000 0.001 3.057 3.071 ls_scf_store_result 1 5.0 0.000 0.000 2.874 2.913 dbcsr_special_finalize 555 9.7 0.005 0.006 2.403 2.780 dbcsr_merge_single_wm 555 10.7 0.460 0.580 2.395 2.772 make_images_pack 222 9.7 2.205 2.611 2.207 2.613 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.366 2.607 dbcsr_sort_data 658 11.4 2.194 2.529 2.194 2.529 dbcsr_matrix_vector_mult_local 304 10.0 2.074 2.475 2.076 2.476 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.330 2.403 buffer_matrices_ensure_size 222 8.7 1.757 2.064 1.757 2.064 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.802 1.805 rebuild_ks_matrix 3 7.3 0.000 0.000 1.793 1.796 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.793 1.796 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.451000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1133.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 2.083791E+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 266696. MP_Allreduce 3058 10339. 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 0.025 0.040 91.737 91.738 qs_energies 1 2.0 0.000 0.000 91.281 91.287 ls_scf 1 3.0 0.000 0.000 89.967 89.974 dbcsr_multiply_generic 111 6.7 0.015 0.016 75.862 76.188 multiply_cannon 111 7.7 0.030 0.046 53.247 57.905 ls_scf_main 1 4.0 0.000 0.000 55.415 55.421 multiply_cannon_loop 111 8.7 0.116 0.122 49.976 53.758 density_matrix_trs4 2 5.0 0.002 0.003 49.631 49.846 ls_scf_init_scf 1 4.0 0.000 0.000 31.062 31.063 mp_waitall_1 9105 10.9 21.442 30.044 21.442 30.044 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.828 29.920 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.422 27.441 multiply_cannon_multrec 1332 9.7 13.138 16.162 22.319 26.427 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.883 20.821 make_m2s 222 7.7 0.006 0.007 15.547 16.226 make_images 222 8.7 1.569 1.982 15.517 16.197 dbcsr_mm_accdrv_process 4041 10.4 0.303 0.446 8.775 10.298 make_images_data 222 9.7 0.004 0.004 9.007 10.119 dbcsr_mm_accdrv_process_sort 4041 11.4 8.368 9.853 8.368 9.853 hybrid_alltoall_any 227 10.6 0.521 2.500 8.404 9.474 mp_sum_l 807 5.4 5.760 8.906 5.760 8.906 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.235 7.983 mp_irecv_dv 3311 11.0 3.216 7.936 3.216 7.936 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.524 7.192 calculate_norms 2376 9.8 5.998 6.644 5.998 6.644 multiply_cannon_sync_h2d 1332 9.7 4.794 5.918 4.794 5.918 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.093 5.324 arnoldi_extremal 4 6.8 0.000 0.000 4.712 4.738 arnoldi_normal_ev 4 7.8 0.001 0.004 4.712 4.738 build_subspace 16 8.4 0.014 0.021 4.446 4.449 ls_scf_post 1 4.0 0.000 0.000 3.490 3.497 dbcsr_matrix_vector_mult 304 9.0 0.009 0.021 3.169 3.373 ls_scf_store_result 1 5.0 0.000 0.000 3.220 3.312 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.213 2.737 3.215 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.614 2.700 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.182 2.538 mp_allgather_i34 111 8.7 0.968 2.451 0.968 2.451 make_images_pack 222 9.7 2.022 2.380 2.024 2.382 dbcsr_sort_data 436 11.2 1.845 2.040 1.845 2.040 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.917 1.919 rebuild_ks_matrix 3 7.3 0.000 0.000 1.904 1.906 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.904 1.906 dbcsr_data_new 4174 10.1 1.613 1.856 1.613 1.856 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.738000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1783.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 2.713706E+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 265470. MP_Allreduce 3058 11181. 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 0.073 0.258 95.829 95.854 qs_energies 1 2.0 0.000 0.001 94.892 94.920 ls_scf 1 3.0 0.000 0.001 93.483 93.511 dbcsr_multiply_generic 111 6.7 0.015 0.017 78.023 78.272 ls_scf_main 1 4.0 0.000 0.003 58.638 58.642 multiply_cannon 111 7.7 0.038 0.068 53.224 56.869 multiply_cannon_loop 111 8.7 0.099 0.105 49.645 53.963 density_matrix_trs4 2 5.0 0.002 0.006 52.532 52.685 mp_waitall_1 7281 11.0 24.713 35.021 24.713 35.021 ls_scf_init_scf 1 4.0 0.000 0.003 31.263 31.265 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.007 30.129 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.580 27.592 multiply_cannon_multrec 888 9.7 12.522 15.310 21.019 24.396 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.434 23.961 make_m2s 222 7.7 0.006 0.007 17.485 18.725 make_images 222 8.7 1.960 2.279 17.447 18.685 make_images_data 222 9.7 0.003 0.004 10.120 11.228 hybrid_alltoall_any 227 10.6 0.618 2.856 9.648 11.218 mp_sum_l 807 5.4 5.891 9.924 5.891 9.924 dbcsr_mm_accdrv_process 3754 10.4 0.252 0.411 8.010 9.179 dbcsr_mm_accdrv_process_sort 3754 11.4 7.641 8.768 7.641 8.768 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.552 7.811 multiply_cannon_sync_h2d 888 9.7 6.060 7.563 6.060 7.563 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.474 7.095 mp_irecv_dv 2335 11.1 2.459 7.044 2.459 7.044 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.777 6.771 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.984 5.217 arnoldi_extremal 4 6.8 0.000 0.000 5.110 5.125 arnoldi_normal_ev 4 7.8 0.001 0.005 5.110 5.125 build_subspace 16 8.4 0.014 0.020 4.803 4.810 calculate_norms 1584 9.8 4.271 4.603 4.271 4.603 mp_allgather_i34 111 8.7 1.400 3.836 1.400 3.836 dbcsr_matrix_vector_mult 304 9.0 0.009 0.020 3.445 3.757 ls_scf_post 1 4.0 0.003 0.021 3.582 3.611 dbcsr_matrix_vector_mult_local 304 10.0 3.005 3.570 3.007 3.572 ls_scf_store_result 1 5.0 0.000 0.000 3.313 3.368 ls_scf_dm_to_ks 2 5.0 0.000 0.004 2.933 3.071 make_images_sizes 222 9.7 0.000 0.000 1.088 2.376 mp_alltoall_i44 222 10.7 1.087 2.375 1.087 2.375 dbcsr_sort_data 325 11.1 1.873 2.167 1.873 2.167 make_images_pack 222 9.7 1.802 2.117 1.805 2.119 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.964 1.967 rebuild_ks_matrix 3 7.3 0.000 0.000 1.947 1.949 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.008 1.947 1.949 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.854000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2167.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 3.344495E+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 266696. MP_Allreduce 3058 13371. 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 0.119 0.135 97.190 97.191 qs_energies 1 2.0 0.000 0.000 96.265 96.271 ls_scf 1 3.0 0.000 0.000 94.608 94.615 dbcsr_multiply_generic 111 6.7 0.016 0.017 78.346 78.592 ls_scf_main 1 4.0 0.000 0.000 58.749 58.750 multiply_cannon 111 7.7 0.055 0.135 51.703 55.727 density_matrix_trs4 2 5.0 0.002 0.003 52.562 52.689 multiply_cannon_loop 111 8.7 0.114 0.127 46.718 49.454 ls_scf_init_scf 1 4.0 0.000 0.000 32.639 32.641 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.394 31.451 mp_waitall_1 6369 11.0 23.094 30.551 23.094 30.551 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.940 28.950 multiply_cannon_multrec 1332 9.7 14.168 17.350 21.987 25.179 make_m2s 222 7.7 0.006 0.008 21.266 22.601 make_images 222 8.7 3.138 3.595 21.216 22.553 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.549 16.727 make_images_data 222 9.7 0.004 0.004 11.941 13.503 hybrid_alltoall_any 227 10.6 0.797 3.794 11.321 13.137 dbcsr_mm_accdrv_process 3641 10.4 0.210 0.408 7.454 8.960 dbcsr_mm_accdrv_process_sort 3641 11.4 7.083 8.555 7.083 8.555 mp_sum_l 807 5.4 3.851 6.833 3.851 6.833 multiply_cannon_sync_h2d 1332 9.7 5.556 6.239 5.556 6.239 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.066 5.993 mp_irecv_dv 3229 10.9 2.044 5.926 2.044 5.926 arnoldi_extremal 4 6.8 0.000 0.000 5.190 5.206 arnoldi_normal_ev 4 7.8 0.001 0.004 5.190 5.206 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.896 5.107 build_subspace 16 8.4 0.014 0.021 4.850 4.858 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.566 4.720 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.434 4.608 calculate_norms 2376 9.8 4.188 4.533 4.188 4.533 mp_allgather_i34 111 8.7 2.103 4.288 2.103 4.288 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.571 3.857 dbcsr_matrix_vector_mult_local 304 10.0 3.170 3.660 3.172 3.662 dbcsr_sort_data 658 11.4 3.098 3.475 3.098 3.475 dbcsr_special_finalize 555 9.7 0.006 0.007 2.847 3.252 dbcsr_merge_single_wm 555 10.7 0.537 0.667 2.839 3.244 ls_scf_post 1 4.0 0.000 0.000 3.220 3.225 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.060 3.125 ls_scf_store_result 1 5.0 0.000 0.000 2.969 3.024 dbcsr_data_release 10477 10.7 1.579 2.394 1.579 2.394 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.983 1.984 dbcsr_finalize 304 7.8 0.049 0.061 1.798 1.973 rebuild_ks_matrix 3 7.3 0.000 0.000 1.960 1.962 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.960 1.962 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.191000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2742.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 4.638097E+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 265558. MP_Allreduce 3049 15663. 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 0.094 0.109 99.669 99.670 qs_energies 1 2.0 0.000 0.000 98.729 98.735 ls_scf 1 3.0 0.000 0.000 96.769 96.781 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.952 78.114 ls_scf_main 1 4.0 0.000 0.000 62.316 62.317 multiply_cannon 111 7.7 0.098 0.184 55.320 60.986 density_matrix_trs4 2 5.0 0.002 0.003 55.017 55.108 multiply_cannon_loop 111 8.7 0.070 0.076 50.933 52.612 mp_waitall_1 5436 11.0 26.824 32.160 26.824 32.160 ls_scf_init_scf 1 4.0 0.000 0.000 30.850 30.856 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.453 29.517 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.286 27.299 multiply_cannon_multrec 444 9.7 13.928 16.863 20.924 22.466 make_m2s 222 7.7 0.004 0.005 17.868 20.246 make_images 222 8.7 3.719 4.414 17.807 20.187 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.178 16.297 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.372 14.687 make_images_data 222 9.7 0.003 0.004 10.072 12.447 hybrid_alltoall_any 227 10.6 0.786 3.746 9.927 12.302 dbcsr_mm_accdrv_process 3003 10.4 0.187 0.343 6.707 7.846 multiply_cannon_sync_h2d 444 9.7 6.567 7.498 6.567 7.498 dbcsr_mm_accdrv_process_sort 3003 11.4 6.391 7.494 6.391 7.494 mp_allgather_i34 111 8.7 2.627 7.029 2.627 7.029 arnoldi_extremal 4 6.8 0.000 0.000 5.819 5.833 arnoldi_normal_ev 4 7.8 0.001 0.004 5.819 5.833 build_subspace 16 8.4 0.015 0.020 5.425 5.435 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.554 4.687 mp_sum_l 807 5.4 2.817 4.506 2.817 4.506 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.702 4.375 mp_irecv_dv 1241 11.2 1.684 4.357 1.684 4.357 dbcsr_matrix_vector_mult 304 9.0 0.011 0.020 4.146 4.353 dbcsr_matrix_vector_mult_local 304 10.0 3.661 4.141 3.663 4.143 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.718 3.820 calculate_norms 792 9.8 3.554 3.676 3.554 3.676 ls_scf_post 1 4.0 0.000 0.000 3.603 3.609 make_images_sizes 222 9.7 0.000 0.000 1.158 3.550 mp_alltoall_i44 222 10.7 1.158 3.550 1.158 3.550 ls_scf_store_result 1 5.0 0.000 0.000 3.378 3.421 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.908 3.295 dbcsr_finalize 304 7.8 0.062 0.078 2.198 2.260 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.235 2.236 rebuild_ks_matrix 3 7.3 0.000 0.000 2.203 2.204 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.203 2.204 dbcsr_merge_all 275 8.9 0.474 0.523 2.047 2.090 dbcsr_data_release 10123 10.8 1.324 1.995 1.324 1.995 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.670000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3645.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a77e6595a3354aa50fe780279a9f53a0080f9b7c_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 8.785404E+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 284111. MP_Allreduce 3043 21950. 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 0.089 0.108 108.990 108.991 qs_energies 1 2.0 0.000 0.000 107.529 107.541 ls_scf 1 3.0 0.000 0.000 104.569 104.580 dbcsr_multiply_generic 111 6.7 0.024 0.026 77.733 77.851 ls_scf_main 1 4.0 0.000 0.000 66.354 66.354 density_matrix_trs4 2 5.0 0.002 0.003 56.955 57.009 multiply_cannon 111 7.7 0.142 0.282 50.278 52.376 multiply_cannon_loop 111 8.7 0.067 0.070 46.781 47.668 ls_scf_init_scf 1 4.0 0.000 0.000 34.517 34.518 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.798 32.815 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.971 29.979 mp_waitall_1 4527 11.1 22.635 26.393 22.635 26.393 make_m2s 222 7.7 0.005 0.005 23.930 24.935 make_images 222 8.7 4.594 5.007 23.824 24.827 multiply_cannon_multrec 444 9.7 17.808 18.496 22.386 23.023 make_images_data 222 9.7 0.003 0.003 13.138 15.631 hybrid_alltoall_any 227 10.6 1.663 3.649 12.966 15.594 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.856 11.220 multiply_cannon_sync_h2d 444 9.7 8.846 8.886 8.846 8.886 arnoldi_extremal 4 6.8 0.000 0.000 7.355 7.366 arnoldi_normal_ev 4 7.8 0.003 0.009 7.355 7.366 build_subspace 16 8.4 0.026 0.036 6.789 6.797 dbcsr_matrix_vector_mult 304 9.0 0.016 0.033 5.404 5.549 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.364 5.454 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.032 5.271 dbcsr_matrix_vector_mult_local 304 10.0 4.957 5.266 4.959 5.269 dbcsr_mm_accdrv_process 1814 10.4 0.213 0.334 4.418 4.535 dbcsr_mm_accdrv_process_sort 1814 11.4 4.107 4.236 4.107 4.236 ls_scf_post 1 4.0 0.000 0.000 3.698 3.709 mp_allgather_i34 111 8.7 1.148 3.635 1.148 3.635 make_images_sizes 222 9.7 0.000 0.000 1.463 3.516 mp_alltoall_i44 222 10.7 1.463 3.516 1.463 3.516 ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.445 calculate_norms 792 9.8 3.242 3.280 3.242 3.280 dbcsr_finalize 304 7.8 0.082 0.089 3.100 3.174 dbcsr_merge_all 275 8.9 0.889 0.911 2.872 2.955 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.930 2.930 dbcsr_data_release 12724 10.6 2.344 2.890 2.344 2.890 dbcsr_complete_redistribute 5 7.6 1.430 1.469 2.772 2.888 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.635 2.636 matrix_ls_to_qs 2 6.0 0.000 0.000 2.452 2.592 rebuild_ks_matrix 3 7.3 0.000 0.000 2.568 2.569 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.568 2.569 dbcsr_sort_data 325 11.1 2.445 2.518 2.445 2.518 dbcsr_new_transposed 4 7.5 0.243 0.251 2.348 2.371 dbcsr_frobenius_norm 74 6.6 2.059 2.141 2.218 2.244 dbcsr_add_d 103 6.2 0.000 0.000 2.148 2.201 dbcsr_add_anytype 103 7.2 0.859 0.892 2.147 2.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.991000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6840.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a77e6595a3354aa50fe780279a9f53a0080f9b7c Summary: empty Status: OK