=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: bd8365efd3eddc22f68c81605b30c6d4d18f45c0 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/01 job id: 47488557 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/02 job id: 47488558 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/03 job id: 47488559 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/04 job id: 47488560 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/05 job id: 47488561 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/06 job id: 47488562 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/07 job id: 47488563 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/08 job id: 47488564 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/09 job id: 47488565 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/10 job id: 47488567 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/11 job id: 47488569 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/12 job id: 47488570 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/13 job id: 47488571 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/14 job id: 47488572 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/15 job id: 47488573 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/16 job id: 47488574 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/17 job id: 47488575 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/18 job id: 47488576 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/19 job id: 47488577 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/20 job id: 47488578 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/21 job id: 47488579 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/22 job id: 47488580 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/23 job id: 47488581 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/24 job id: 47488585 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/25 job id: 47488586 --- 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/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/26 job id: 47488591 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/27 job id: 47488592 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 424 8. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.035 136.514 136.515 farming_run 1 2.0 136.025 136.029 136.478 136.481 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.462301E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.007 0.026 116.102 116.103 qs_energies 1 2.0 0.000 0.000 115.889 115.890 mp2_main 1 3.0 0.000 0.000 113.316 113.317 mp2_gpw_main 1 4.0 0.019 0.026 112.029 112.030 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.035 92.511 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.872 55.349 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.167 41.320 46.572 get_2c_integrals 1 6.0 0.008 0.009 36.481 36.992 integrate_v_rspace 273 8.0 0.432 0.447 24.719 29.743 pw_transfer 6555 10.6 0.377 0.386 27.333 27.820 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.013 26.504 grid_integrate_task_list 273 9.0 20.532 26.035 20.532 26.035 fft_wrap_pw1pw2_100 2178 12.4 1.165 1.237 23.535 24.051 rpa_ri_compute_en 1 5.0 0.019 0.020 19.886 20.071 compute_2c_integrals 1 7.0 0.002 0.002 19.347 19.348 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.766 18.917 mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.423 18.763 18.914 cp_fm_cholesky_decompose 12 8.2 17.313 17.766 17.313 17.766 fft3d_s 5443 13.4 16.109 16.603 16.131 16.624 cholesky_decomp 1 7.0 0.000 0.000 15.981 16.525 ao_to_mo_and_store_B_mult_1 272 7.0 10.719 15.302 10.719 15.302 calculate_wavefunction 272 8.0 5.395 5.544 12.524 13.136 rpa_num_int 1 6.0 0.000 0.000 10.974 10.974 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.849 10.974 calc_mat_Q 8 8.0 0.000 0.000 9.495 9.605 contract_S_to_Q 8 9.0 0.000 0.000 8.915 9.025 parallel_gemm_fm 14 9.1 0.000 0.000 8.522 8.627 parallel_gemm_fm_cosma 14 10.1 8.522 8.627 8.522 8.627 calc_potential_gpw 544 9.5 0.005 0.006 8.221 8.542 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.151 8.365 create_integ_mat 1 6.0 0.007 0.008 8.342 8.342 potential_pw2rs 545 10.0 0.107 0.109 7.663 8.251 collocate_single_gaussian 272 10.0 0.040 0.042 7.418 7.606 array2fm 1 7.0 0.000 0.000 6.864 7.352 pw_scatter_s 2720 13.7 4.457 4.617 4.457 4.617 pw_gather_s 2722 13.2 3.875 4.243 3.875 4.243 array2fm_buffer_send 1 8.0 3.037 3.166 3.037 3.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.029299, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2799.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.040 400.601 400.603 farming_run 1 2.0 399.620 399.633 400.545 400.549 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788821 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.220907E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 6023057. 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 0.013 0.031 209.138 209.139 qs_energies 1 2.0 0.002 0.017 208.869 208.874 scf_env_do_scf 1 3.0 0.000 0.000 106.381 106.381 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.220 105.229 rebuild_ks_matrix 4 6.0 0.000 0.000 105.219 105.228 qs_ks_build_kohn_sham_matrix 4 7.0 0.060 0.069 105.219 105.228 hfx_ks_matrix 4 8.0 0.001 0.001 104.764 104.768 integrate_four_center 4 9.0 0.143 0.453 104.763 104.767 mp2_main 1 3.0 0.001 0.004 102.128 102.135 mp2_gpw_main 1 4.0 0.031 0.047 100.572 100.581 integrate_four_center_main 4 10.0 0.103 0.508 96.605 98.649 integrate_four_center_bin 265 11.0 96.502 98.642 96.502 98.642 init_scf_loop 1 4.0 0.000 0.000 91.600 91.600 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.349 75.335 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.914 54.898 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.161 41.854 46.686 integrate_v_rspace 95 8.0 0.398 0.569 28.307 32.965 pw_transfer 2240 10.6 0.145 0.169 29.957 30.441 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.975 29.502 grid_integrate_task_list 95 9.0 23.537 28.403 23.537 28.403 ao_to_mo_and_store_B_mult_1 91 7.0 10.382 28.112 10.382 28.112 mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.068 27.762 fft_wrap_pw1pw2_100 730 12.4 1.264 1.414 26.644 27.111 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.851 1.911 24.451 24.459 get_2c_integrals 1 6.0 0.000 0.001 20.322 20.370 compute_2c_integrals 1 7.0 0.002 0.003 19.300 19.305 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.834 19.112 mp2_eri_2c_integrate_gpw 1 9.0 1.736 1.959 18.833 19.110 fft3d_s 1823 13.4 18.437 18.784 18.450 18.797 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.778 14.778 calculate_wavefunction 91 8.0 2.014 2.053 9.733 9.969 potential_pw2rs 186 10.0 0.033 0.035 8.686 9.259 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.587 8.726 9.026 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.230 8.568 local_gemm 172 8.0 8.169 8.442 8.169 8.442 calc_potential_gpw 182 9.5 0.002 0.002 7.903 8.244 collocate_single_gaussian 91 10.0 0.017 0.021 7.885 8.106 mp2_ri_gpw_compute_en_comm 22 7.0 0.537 0.553 7.482 7.961 mp2_ri_gpw_compute_en_ener 172 7.0 6.347 6.439 6.347 6.439 mp_sendrecv_dm3 2068 8.0 5.416 5.862 5.416 5.862 pw_gather_s 912 13.2 4.923 5.408 4.923 5.408 mp_sync 37 10.5 2.786 5.193 2.786 5.193 pw_scatter_s 910 13.7 3.921 4.262 3.921 4.262 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.569421, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 451.481600E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 588782. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.029 56.778 56.779 qs_mol_dyn_low 1 2.0 0.003 0.003 56.537 56.546 qs_forces 11 3.9 0.002 0.003 56.467 56.469 qs_energies 11 4.9 0.001 0.001 54.894 54.901 scf_env_do_scf 11 5.9 0.000 0.001 48.450 48.451 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 46.007 46.008 qs_scf_new_mos 108 7.5 0.000 0.001 34.111 34.391 qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.110 34.391 dbcsr_multiply_generic 2286 12.5 0.093 0.095 33.729 34.227 ot_scf_mini 108 9.5 0.002 0.002 32.380 32.555 velocity_verlet 10 3.0 0.004 0.012 28.171 28.172 multiply_cannon 2286 13.5 0.187 0.202 25.961 27.449 multiply_cannon_loop 2286 14.5 1.475 1.561 25.038 26.551 ot_mini 108 10.5 0.001 0.001 19.120 19.380 qs_ot_get_derivative 108 11.5 0.001 0.001 16.164 16.351 mp_waitall_1 245248 16.5 8.603 14.640 8.603 14.640 multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 5.705 12.662 multiply_cannon_multrec 54864 15.5 4.273 6.522 7.754 11.240 rebuild_ks_matrix 119 8.3 0.000 0.000 8.879 9.015 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.879 9.014 qs_ot_get_p 119 10.4 0.001 0.001 8.482 8.783 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.845 7.974 multiply_cannon_sync_h2d 54864 15.5 5.890 7.173 5.890 7.173 mp_sum_l 7287 12.8 5.121 6.879 5.121 6.879 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.991 6.453 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.508 5.574 qs_rho_update_rho_low 119 7.7 0.000 0.001 5.230 5.325 calculate_rho_elec 119 8.7 0.012 0.017 5.230 5.324 sum_up_and_integrate 119 10.3 0.012 0.015 5.312 5.320 integrate_v_rspace 119 11.3 0.002 0.003 5.300 5.309 init_scf_run 11 5.9 0.000 0.001 5.112 5.113 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.112 5.113 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.918 5.018 dbcsr_mm_accdrv_process 76910 16.1 1.131 1.813 3.402 4.788 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.679 4.680 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.334 4.335 cp_fm_redistribute_end 50 14.0 2.212 4.297 2.219 4.301 cp_fm_diag_elpa_base 50 14.0 2.073 4.173 2.077 4.178 rs_pw_transfer 974 11.9 0.012 0.013 3.674 3.848 density_rs2pw 119 9.7 0.004 0.005 3.137 3.279 calculate_dm_sparse 119 9.5 0.000 0.001 3.055 3.191 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.933 3.139 apply_single 119 13.6 0.000 0.000 2.932 3.139 multiply_cannon_metrocomm1 54864 15.5 0.052 0.058 1.679 3.111 jit_kernel_multiply 13 15.8 2.212 2.890 2.212 2.890 calculate_first_density_matrix 1 7.0 0.000 0.000 2.774 2.776 pw_transfer 1439 11.6 0.052 0.059 2.568 2.709 ot_diis_step 108 11.5 0.006 0.006 2.675 2.675 potential_pw2rs 119 12.3 0.004 0.004 2.581 2.647 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 2.492 2.637 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.506 2.589 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.516 2.518 make_m2s 4572 13.5 0.053 0.055 2.337 2.460 init_scf_loop 11 6.9 0.000 0.000 2.416 2.417 make_images 4572 14.5 0.134 0.139 2.255 2.377 acc_transpose_blocks 54864 15.5 0.225 0.249 1.798 2.289 fft3d_ps 1201 14.6 0.375 0.489 2.135 2.275 wfi_extrapolate 11 7.9 0.001 0.001 2.257 2.257 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.175 2.226 grid_integrate_task_list 119 12.3 2.003 2.098 2.003 2.098 fft_wrap_pw1pw2_140 487 13.2 0.183 0.201 1.890 2.034 mp_sum_d 4135 12.0 1.255 1.945 1.255 1.945 mp_alltoall_d11v 2130 13.8 1.642 1.837 1.642 1.837 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.500 1.514 mp_waitany 12084 13.8 1.329 1.485 1.329 1.485 grid_collocate_task_list 119 9.7 1.356 1.423 1.356 1.423 mp_alltoall_z22v 1201 16.6 1.233 1.356 1.233 1.356 prepare_preconditioner 11 7.9 0.000 0.000 1.265 1.299 make_preconditioner 11 8.9 0.000 0.000 1.265 1.299 make_images_sizes 4572 15.5 0.004 0.005 1.017 1.268 mp_alltoall_i44 4572 16.5 1.012 1.264 1.012 1.264 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.186 1.222 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.779000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.636364, yerr=0.642824 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 488.206336E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1030290. 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 0.034 0.048 40.706 40.707 qs_mol_dyn_low 1 2.0 0.003 0.004 40.359 40.369 qs_forces 11 3.9 0.005 0.025 40.297 40.298 qs_energies 11 4.9 0.001 0.006 38.561 38.567 scf_env_do_scf 11 5.9 0.001 0.002 33.197 33.198 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.475 30.476 dbcsr_multiply_generic 2286 12.5 0.100 0.104 21.860 22.304 qs_scf_new_mos 108 7.5 0.001 0.001 20.755 20.998 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.754 20.998 ot_scf_mini 108 9.5 0.003 0.004 19.842 20.015 velocity_verlet 10 3.0 0.001 0.002 19.050 19.051 multiply_cannon 2286 13.5 0.208 0.216 16.505 18.063 multiply_cannon_loop 2286 14.5 0.905 0.972 15.348 16.998 ot_mini 108 10.5 0.001 0.001 12.248 12.484 mp_waitall_1 200699 16.5 5.972 11.310 5.972 11.310 qs_ot_get_derivative 108 11.5 0.001 0.001 9.731 9.905 multiply_cannon_metrocomm3 27432 15.5 0.067 0.070 4.220 9.468 multiply_cannon_multrec 27432 15.5 1.989 4.640 5.956 8.847 rebuild_ks_matrix 119 8.3 0.000 0.000 7.579 7.739 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 7.578 7.738 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.721 6.861 dbcsr_mm_accdrv_process 47894 16.0 3.021 5.237 3.896 5.777 qs_ot_get_p 119 10.4 0.001 0.001 4.656 4.882 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.749 4.599 sum_up_and_integrate 119 10.3 0.025 0.028 4.485 4.491 integrate_v_rspace 119 11.3 0.002 0.003 4.460 4.468 mp_sum_l 7287 12.8 2.242 4.227 2.242 4.227 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.117 4.172 calculate_rho_elec 119 8.7 0.021 0.024 4.116 4.171 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.078 4.143 apply_single 119 13.6 0.000 0.000 3.078 4.143 init_scf_run 11 5.9 0.000 0.001 4.057 4.058 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.057 4.057 rs_pw_transfer 974 11.9 0.010 0.011 3.031 3.491 qs_ot_p2m_diag 50 11.0 0.009 0.014 3.143 3.161 make_m2s 4572 13.5 0.052 0.054 2.667 2.907 density_rs2pw 119 9.7 0.004 0.004 2.382 2.847 make_images 4572 14.5 0.200 0.235 2.578 2.820 multiply_cannon_sync_h2d 27432 15.5 2.153 2.817 2.153 2.817 init_scf_loop 11 6.9 0.001 0.005 2.698 2.699 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.695 2.696 ot_diis_step 108 11.5 0.010 0.011 2.454 2.455 calculate_first_density_matrix 1 7.0 0.001 0.006 2.432 2.434 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.298 2.384 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.311 2.312 cp_fm_redistribute_end 50 14.0 1.174 2.280 1.177 2.283 cp_fm_diag_elpa_base 50 14.0 1.073 2.180 1.101 2.216 calculate_dm_sparse 119 9.5 0.000 0.001 2.119 2.194 jit_kernel_multiply 11 16.1 0.822 2.187 0.822 2.187 potential_pw2rs 119 12.3 0.006 0.006 2.172 2.186 pw_transfer 1439 11.6 0.066 0.070 2.067 2.114 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.975 2.024 grid_integrate_task_list 119 12.3 1.840 1.967 1.840 1.967 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.930 1.934 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.690 1.734 prepare_preconditioner 11 7.9 0.000 0.001 1.688 1.714 make_preconditioner 11 8.9 0.000 0.002 1.688 1.714 make_images_data 4572 15.5 0.045 0.051 1.197 1.658 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.583 1.642 fft3d_ps 1201 14.6 0.522 0.580 1.521 1.562 wfi_extrapolate 11 7.9 0.001 0.001 1.561 1.561 fft_wrap_pw1pw2_140 487 13.2 0.206 0.216 1.498 1.541 hybrid_alltoall_any 4725 16.4 0.051 0.112 1.046 1.533 mp_alltoall_d11v 2130 13.8 1.292 1.527 1.292 1.527 acc_transpose_blocks 27432 15.5 0.110 0.116 1.211 1.520 grid_collocate_task_list 119 9.7 1.271 1.420 1.271 1.420 mp_allgather_i34 2286 14.5 0.598 1.389 0.598 1.389 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.315 1.325 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.206 1.253 mp_sum_d 4135 12.0 0.710 1.186 0.710 1.186 rs_pw_transfer_RS2PW_140 130 11.5 0.140 0.149 0.602 1.060 mp_waitany 5720 13.7 0.586 1.053 0.586 1.053 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.005 1.007 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.923 0.937 rs_pw_transfer_PW2RS_50 119 14.3 0.591 0.610 0.835 0.910 make_images_sizes 4572 15.5 0.005 0.005 0.645 0.903 mp_alltoall_i44 4572 16.5 0.641 0.898 0.641 0.898 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.663 0.893 mp_alltoall_z22v 1201 16.6 0.764 0.840 0.764 0.840 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.707000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.818182, yerr=1.695887 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 522.817536E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1522713. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.038 38.423 38.424 qs_mol_dyn_low 1 2.0 0.003 0.003 38.079 38.088 qs_forces 11 3.9 0.002 0.003 38.016 38.017 qs_energies 11 4.9 0.001 0.001 36.291 36.299 scf_env_do_scf 11 5.9 0.000 0.001 31.017 31.017 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 27.643 27.643 dbcsr_multiply_generic 2286 12.5 0.097 0.099 18.187 18.514 velocity_verlet 10 3.0 0.001 0.001 18.409 18.410 qs_scf_new_mos 108 7.5 0.001 0.001 17.424 17.439 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.423 17.438 ot_scf_mini 108 9.5 0.002 0.002 16.603 16.622 multiply_cannon 2286 13.5 0.196 0.201 13.809 14.843 multiply_cannon_loop 2286 14.5 0.638 0.673 12.811 13.813 ot_mini 108 10.5 0.001 0.001 9.924 9.957 qs_ot_get_derivative 108 11.5 0.001 0.001 8.233 8.253 rebuild_ks_matrix 119 8.3 0.000 0.000 7.542 7.625 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.542 7.625 multiply_cannon_multrec 18288 15.5 1.956 3.032 7.009 7.345 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.671 6.744 dbcsr_mm_accdrv_process 38222 16.0 4.064 5.575 4.969 5.868 mp_waitall_1 158411 16.6 3.893 5.531 3.893 5.531 sum_up_and_integrate 119 10.3 0.031 0.031 5.025 5.028 integrate_v_rspace 119 11.3 0.003 0.003 4.994 5.000 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.581 4.589 calculate_rho_elec 119 8.7 0.031 0.032 4.581 4.588 qs_ot_get_p 119 10.4 0.001 0.001 4.261 4.299 rs_pw_transfer 974 11.9 0.009 0.010 3.947 4.277 init_scf_run 11 5.9 0.000 0.001 4.039 4.039 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.039 4.039 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.051 3.671 init_scf_loop 11 6.9 0.000 0.000 3.350 3.351 density_rs2pw 119 9.7 0.004 0.004 3.023 3.290 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.714 3.098 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.877 2.885 potential_pw2rs 119 12.3 0.007 0.008 2.712 2.743 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.571 2.572 calculate_first_density_matrix 1 7.0 0.000 0.000 2.494 2.495 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.098 2.464 apply_single 119 13.6 0.000 0.000 2.097 2.464 make_m2s 4572 13.5 0.045 0.045 2.313 2.442 prepare_preconditioner 11 7.9 0.000 0.000 2.430 2.434 make_preconditioner 11 8.9 0.000 0.000 2.430 2.434 pw_transfer 1439 11.6 0.066 0.070 2.309 2.365 make_images 4572 14.5 0.192 0.204 2.227 2.356 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.258 2.355 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 2.215 2.272 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.222 2.233 cp_fm_diag_elpa_base 50 14.0 2.194 2.206 2.219 2.231 mp_sum_l 7287 12.8 1.682 2.115 1.682 2.115 jit_kernel_multiply 10 16.0 0.853 2.109 0.853 2.109 calculate_dm_sparse 119 9.5 0.000 0.000 2.033 2.064 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.930 1.944 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.919 1.920 grid_integrate_task_list 119 12.3 1.786 1.916 1.786 1.916 fft3d_ps 1201 14.6 0.535 0.556 1.700 1.758 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.674 1.707 fft_wrap_pw1pw2_140 487 13.2 0.255 0.264 1.601 1.662 ot_diis_step 108 11.5 0.011 0.011 1.602 1.602 multiply_cannon_sync_h2d 18288 15.5 1.306 1.528 1.306 1.528 wfi_extrapolate 11 7.9 0.001 0.001 1.475 1.475 grid_collocate_task_list 119 9.7 1.244 1.375 1.244 1.375 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.325 1.339 acc_transpose_blocks 18288 15.5 0.076 0.078 1.311 1.337 make_images_data 4572 15.5 0.045 0.049 0.987 1.286 mp_alltoall_d11v 2130 13.8 0.948 1.185 0.948 1.185 cp_fm_cholesky_invert 11 10.9 1.176 1.182 1.176 1.182 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.840 1.135 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.086 1.130 mp_sendrecv_dv 11067 12.7 1.074 1.123 1.074 1.123 mp_alltoall_z22v 1201 16.6 0.976 1.069 0.976 1.069 multiply_cannon_metrocomm1 18288 15.5 0.029 0.030 0.412 1.034 rs_pw_transfer_PW2RS_50 119 14.3 0.401 0.412 0.827 0.971 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.959 0.961 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.945 0.955 rs_pw_transfer_RS2PW_50 119 11.7 0.246 0.256 0.768 0.887 mp_waitany 9880 13.7 0.584 0.878 0.584 0.878 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 0.858 0.876 mp_allgather_i34 2286 14.5 0.459 0.870 0.459 0.870 rs_pw_transfer_RS2PW_140 130 11.5 0.120 0.123 0.557 0.850 make_images_sizes 4572 15.5 0.005 0.005 0.630 0.819 mp_alltoall_i44 4572 16.5 0.624 0.814 0.624 0.814 dbcsr_complete_redistribute 329 12.2 0.097 0.121 0.661 0.781 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=38.424000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.909091, yerr=2.574510 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.613632E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.031 41.966 41.967 qs_mol_dyn_low 1 2.0 0.003 0.004 41.747 41.757 qs_forces 11 3.9 0.002 0.002 41.681 41.684 qs_energies 11 4.9 0.002 0.008 39.756 39.763 scf_env_do_scf 11 5.9 0.001 0.002 34.236 34.237 scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.918 29.920 velocity_verlet 10 3.0 0.001 0.002 21.343 21.345 dbcsr_multiply_generic 2286 12.5 0.099 0.104 19.879 20.039 qs_scf_new_mos 108 7.5 0.001 0.001 19.423 19.493 qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.423 19.492 ot_scf_mini 108 9.5 0.002 0.003 18.374 18.445 multiply_cannon 2286 13.5 0.225 0.260 14.980 15.449 multiply_cannon_loop 2286 14.5 0.946 0.982 13.682 14.006 ot_mini 108 10.5 0.001 0.001 10.626 10.693 multiply_cannon_multrec 27432 15.5 2.364 3.008 8.626 8.978 qs_ot_get_derivative 108 11.5 0.001 0.001 8.697 8.771 rebuild_ks_matrix 119 8.3 0.000 0.000 7.798 7.852 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 7.798 7.852 dbcsr_mm_accdrv_process 47916 15.9 5.211 7.132 6.172 7.360 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.905 6.951 qs_ot_get_p 119 10.4 0.001 0.002 4.887 4.958 sum_up_and_integrate 119 10.3 0.035 0.037 4.874 4.886 integrate_v_rspace 119 11.3 0.003 0.006 4.839 4.851 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.687 4.727 calculate_rho_elec 119 8.7 0.040 0.046 4.687 4.726 init_scf_loop 11 6.9 0.001 0.007 4.281 4.285 init_scf_run 11 5.9 0.000 0.001 4.057 4.058 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.057 4.057 mp_waitall_1 137007 16.6 3.155 4.038 3.155 4.038 rs_pw_transfer 974 11.9 0.009 0.009 3.568 3.768 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.259 3.663 make_m2s 4572 13.5 0.054 0.055 3.165 3.327 prepare_preconditioner 11 7.9 0.000 0.000 3.301 3.309 make_preconditioner 11 8.9 0.000 0.002 3.301 3.309 make_images 4572 14.5 0.270 0.332 3.059 3.225 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.879 3.219 density_rs2pw 119 9.7 0.004 0.004 3.019 3.196 qs_ot_p2m_diag 50 11.0 0.015 0.023 3.166 3.177 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.785 2.786 pw_transfer 1439 11.6 0.066 0.070 2.558 2.603 potential_pw2rs 119 12.3 0.009 0.009 2.546 2.571 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.465 2.513 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.407 2.442 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.358 2.367 cp_fm_diag_elpa_base 50 14.0 2.310 2.331 2.355 2.364 calculate_first_density_matrix 1 7.0 0.000 0.002 2.360 2.362 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.114 2.236 apply_single 119 13.6 0.000 0.000 2.114 2.236 calculate_dm_sparse 119 9.5 0.000 0.000 2.160 2.207 fft3d_ps 1201 14.6 0.561 0.615 1.900 1.940 grid_integrate_task_list 119 12.3 1.829 1.918 1.829 1.918 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.899 1.901 fft_wrap_pw1pw2_140 487 13.2 0.290 0.305 1.833 1.882 ot_diis_step 108 11.5 0.012 0.012 1.873 1.873 jit_kernel_multiply 10 15.8 0.901 1.848 0.901 1.848 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.666 1.678 mp_sum_l 7287 12.8 1.322 1.641 1.322 1.641 wfi_extrapolate 11 7.9 0.001 0.001 1.620 1.620 multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.865 1.602 make_images_data 4572 15.5 0.045 0.049 1.319 1.580 acc_transpose_blocks 27432 15.5 0.110 0.112 1.472 1.489 grid_collocate_task_list 119 9.7 1.248 1.372 1.248 1.372 hybrid_alltoall_any 4725 16.4 0.062 0.151 1.098 1.350 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.282 1.311 dbcsr_complete_redistribute 329 12.2 0.120 0.142 1.016 1.291 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.258 1.267 mp_alltoall_z22v 1201 16.6 1.223 1.264 1.223 1.264 cp_fm_upper_to_full 72 14.2 0.857 1.226 0.857 1.226 mp_alltoall_d11v 2130 13.8 1.104 1.215 1.104 1.215 cp_fm_cholesky_invert 11 10.9 1.205 1.210 1.205 1.210 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.118 1.120 make_images_sizes 4572 15.5 0.005 0.005 0.816 1.075 mp_alltoall_i44 4572 16.5 0.811 1.070 0.811 1.070 mp_sendrecv_dv 8211 12.7 1.012 1.043 1.012 1.043 multiply_cannon_sync_h2d 27432 15.5 0.959 1.019 0.959 1.019 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.993 0.999 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.695 0.968 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.878 acc_transpose_blocks_kernels 27432 16.5 0.267 0.276 0.832 0.843 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=41.967000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.454545, yerr=2.775334 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 599.961600E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.029 28.903 28.904 qs_mol_dyn_low 1 2.0 0.003 0.003 28.729 28.738 qs_forces 11 3.9 0.002 0.002 28.669 28.670 qs_energies 11 4.9 0.001 0.001 26.906 26.909 scf_env_do_scf 11 5.9 0.000 0.001 22.063 22.063 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.459 19.460 velocity_verlet 10 3.0 0.002 0.002 14.967 14.970 dbcsr_multiply_generic 2286 12.5 0.090 0.095 12.271 12.356 qs_scf_new_mos 108 7.5 0.001 0.001 11.159 11.186 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.159 11.185 ot_scf_mini 108 9.5 0.002 0.002 10.465 10.494 multiply_cannon 2286 13.5 0.231 0.241 9.564 10.063 multiply_cannon_loop 2286 14.5 0.330 0.342 8.643 8.870 rebuild_ks_matrix 119 8.3 0.000 0.000 6.183 6.212 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.182 6.212 multiply_cannon_multrec 9144 15.5 1.591 1.829 5.743 5.967 ot_mini 108 10.5 0.001 0.001 5.808 5.846 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.490 5.516 qs_ot_get_derivative 108 11.5 0.001 0.001 4.501 4.531 dbcsr_mm_accdrv_process 12550 15.8 3.226 4.072 4.051 4.114 sum_up_and_integrate 119 10.3 0.037 0.041 3.827 3.831 integrate_v_rspace 119 11.3 0.003 0.003 3.790 3.794 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.702 3.714 calculate_rho_elec 119 8.7 0.060 0.061 3.701 3.714 init_scf_run 11 5.9 0.000 0.001 3.372 3.372 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.372 3.372 qs_ot_get_p 119 10.4 0.001 0.001 2.840 2.881 init_scf_loop 11 6.9 0.000 0.000 2.578 2.579 pw_transfer 1439 11.6 0.066 0.069 2.168 2.179 calculate_first_density_matrix 1 7.0 0.000 0.000 2.150 2.151 density_rs2pw 119 9.7 0.004 0.004 1.987 2.129 mp_waitall_1 115863 16.7 1.623 2.119 1.623 2.119 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.073 2.085 make_m2s 4572 13.5 0.034 0.036 1.859 2.033 rs_pw_transfer 974 11.9 0.008 0.009 1.874 2.018 make_images 4572 14.5 0.267 0.302 1.770 1.941 grid_integrate_task_list 119 12.3 1.853 1.915 1.853 1.915 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.865 1.868 prepare_preconditioner 11 7.9 0.000 0.000 1.826 1.830 make_preconditioner 11 8.9 0.000 0.000 1.826 1.830 jit_kernel_multiply 10 15.9 0.787 1.746 0.787 1.746 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.707 1.738 calculate_dm_sparse 119 9.5 0.000 0.000 1.714 1.738 fft_wrap_pw1pw2_140 487 13.2 0.368 0.380 1.688 1.701 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.661 1.662 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.584 1.609 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.570 1.571 potential_pw2rs 119 12.3 0.010 0.011 1.534 1.537 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.411 1.418 cp_fm_diag_elpa_base 50 14.0 1.382 1.401 1.409 1.417 grid_collocate_task_list 119 9.7 1.295 1.412 1.295 1.412 fft3d_ps 1201 14.6 0.563 0.575 1.401 1.410 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.392 1.407 ot_diis_step 108 11.5 0.013 0.013 1.291 1.291 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.244 1.245 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.208 1.222 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.166 1.195 apply_single 119 13.6 0.000 0.000 1.166 1.195 wfi_extrapolate 11 7.9 0.001 0.001 1.164 1.164 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.117 1.123 make_images_data 4572 15.5 0.039 0.042 0.873 1.098 hybrid_alltoall_any 4725 16.4 0.063 0.175 0.805 1.077 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.872 0.924 cp_fm_cholesky_invert 11 10.9 0.912 0.916 0.912 0.916 acc_transpose_blocks 9144 15.5 0.038 0.040 0.896 0.904 mp_alltoall_d11v 2130 13.8 0.804 0.864 0.804 0.864 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.818 0.821 multiply_cannon_sync_h2d 9144 15.5 0.705 0.784 0.705 0.784 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.754 0.763 mp_alltoall_z22v 1201 16.6 0.712 0.742 0.712 0.742 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.690 0.741 mp_allgather_i34 2286 14.5 0.254 0.688 0.254 0.688 acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.650 0.653 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.299 0.607 mp_waitany 5200 13.7 0.470 0.598 0.470 0.598 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.904000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.272727, yerr=3.569846 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 761.884672E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.036 46.757 46.757 qs_mol_dyn_low 1 2.0 0.003 0.003 46.523 46.532 qs_forces 11 3.9 0.002 0.003 46.442 46.443 qs_energies 11 4.9 0.001 0.001 44.296 44.300 scf_env_do_scf 11 5.9 0.001 0.001 38.227 38.227 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 29.324 29.326 velocity_verlet 10 3.0 0.012 0.024 26.414 26.420 dbcsr_multiply_generic 2286 12.5 0.098 0.100 18.896 19.068 qs_scf_new_mos 108 7.5 0.001 0.001 18.096 18.192 qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.095 18.192 ot_scf_mini 108 9.5 0.002 0.002 16.943 17.041 multiply_cannon 2286 13.5 0.305 0.313 13.832 14.950 multiply_cannon_loop 2286 14.5 0.345 0.353 12.455 13.355 ot_mini 108 10.5 0.001 0.001 9.763 9.879 init_scf_loop 11 6.9 0.000 0.000 8.868 8.871 multiply_cannon_multrec 9144 15.5 3.425 4.854 8.564 8.636 rebuild_ks_matrix 119 8.3 0.000 0.000 8.226 8.372 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 8.225 8.372 prepare_preconditioner 11 7.9 0.000 0.000 7.806 7.819 make_preconditioner 11 8.9 0.000 0.000 7.806 7.819 qs_ot_get_derivative 108 11.5 0.001 0.001 7.634 7.734 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.193 7.680 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.395 7.527 dbcsr_mm_accdrv_process 12550 15.8 4.112 5.610 5.014 6.340 qs_rho_update_rho_low 119 7.7 0.001 0.001 5.020 5.024 calculate_rho_elec 119 8.7 0.118 0.121 5.020 5.024 cp_fm_upper_to_full 72 14.2 3.312 4.861 3.312 4.861 sum_up_and_integrate 119 10.3 0.064 0.065 4.695 4.701 integrate_v_rspace 119 11.3 0.003 0.003 4.631 4.636 mp_waitall_1 94719 16.7 3.371 4.462 3.371 4.462 qs_ot_get_p 119 10.4 0.001 0.001 4.202 4.339 init_scf_run 11 5.9 0.000 0.001 3.941 3.941 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.940 3.941 make_m2s 4572 13.5 0.038 0.038 3.231 3.458 make_images 4572 14.5 0.351 0.382 3.109 3.336 pw_transfer 1439 11.6 0.069 0.069 3.248 3.254 dbcsr_complete_redistribute 329 12.2 0.284 0.287 2.308 3.247 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.712 3.161 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 3.149 3.155 density_rs2pw 119 9.7 0.004 0.004 2.822 2.837 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.911 2.833 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.641 2.643 mp_alltoall_i22 627 13.8 1.660 2.611 1.660 2.611 fft_wrap_pw1pw2_140 487 13.2 0.622 0.626 2.545 2.552 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.608 2.522 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.285 2.519 apply_single 119 13.6 0.000 0.000 2.285 2.519 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.318 2.319 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.397 2.257 calculate_dm_sparse 119 9.5 0.000 0.000 2.224 2.232 calculate_first_density_matrix 1 7.0 0.000 0.000 2.228 2.229 rs_pw_transfer 974 11.9 0.009 0.009 2.194 2.215 grid_integrate_task_list 119 12.3 2.098 2.173 2.098 2.173 fft3d_ps 1201 14.6 0.602 0.617 2.160 2.166 make_images_data 4572 15.5 0.042 0.045 1.666 2.096 ot_diis_step 108 11.5 0.014 0.014 2.092 2.092 hybrid_alltoall_any 4725 16.4 0.088 0.149 1.629 2.081 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.023 2.076 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.033 2.034 mp_sum_l 7287 12.8 1.300 2.000 1.300 2.000 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.932 1.932 cp_fm_diag_elpa_base 50 14.0 1.769 1.834 1.929 1.929 potential_pw2rs 119 12.3 0.014 0.014 1.921 1.926 cp_fm_cholesky_invert 11 10.9 1.874 1.878 1.874 1.878 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.798 1.799 jit_kernel_multiply 10 15.4 0.875 1.731 0.875 1.731 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.666 1.690 wfi_extrapolate 11 7.9 0.001 0.001 1.636 1.636 grid_collocate_task_list 119 9.7 1.536 1.574 1.536 1.574 mp_alltoall_d11v 2130 13.8 1.467 1.518 1.467 1.518 mp_alltoall_z22v 1201 16.6 1.420 1.438 1.420 1.438 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.260 1.281 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.242 1.249 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.121 1.137 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.046 1.059 multiply_cannon_sync_h2d 9144 15.5 1.046 1.054 1.046 1.054 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.994 1.036 make_images_sizes 4572 15.5 0.005 0.005 0.603 1.015 mp_alltoall_i44 4572 16.5 0.598 1.011 0.598 1.011 qs_create_task_list 11 7.9 0.000 0.001 0.937 0.950 generate_qs_task_list 11 8.9 0.367 0.386 0.937 0.950 copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.901 0.946 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=46.757000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=712.272727, yerr=12.584918 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 501.182464E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 3438741. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.041 90.549 90.551 qs_mol_dyn_low 1 2.0 0.003 0.007 90.142 90.153 qs_forces 11 3.9 0.003 0.003 90.049 90.050 qs_energies 11 4.9 0.001 0.001 86.945 86.956 scf_env_do_scf 11 5.9 0.001 0.002 77.535 77.537 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 70.662 70.663 dbcsr_multiply_generic 2055 12.4 0.107 0.111 52.425 52.681 qs_scf_new_mos 99 7.5 0.000 0.001 51.108 51.227 qs_scf_loop_do_ot 99 8.5 0.001 0.001 51.108 51.227 ot_scf_mini 99 9.5 0.002 0.002 48.711 48.825 velocity_verlet 10 3.0 0.001 0.002 46.846 46.847 multiply_cannon 2055 13.4 0.182 0.188 42.624 43.457 multiply_cannon_loop 2055 14.4 1.518 1.554 41.392 42.058 ot_mini 99 10.5 0.001 0.001 27.824 27.940 qs_ot_get_derivative 99 11.5 0.001 0.002 20.998 21.125 multiply_cannon_multrec 49320 15.4 12.358 13.146 17.224 17.975 rebuild_ks_matrix 110 8.3 0.000 0.000 15.837 15.966 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 15.837 15.966 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.869 13.979 mp_waitall_1 220248 16.4 11.960 12.844 11.960 12.844 qs_ot_get_p 110 10.4 0.001 0.001 12.196 12.355 multiply_cannon_sync_h2d 49320 15.4 10.195 10.675 10.195 10.675 qs_ot_p2m_diag 48 11.0 0.013 0.019 8.633 8.657 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.909 8.471 sum_up_and_integrate 110 10.3 0.036 0.043 8.087 8.100 integrate_v_rspace 110 11.3 0.003 0.003 8.051 8.071 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.935 8.030 calculate_rho_elec 110 8.6 0.021 0.026 7.935 8.030 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.241 7.762 apply_single 110 13.6 0.000 0.001 7.240 7.762 multiply_cannon_metrocomm3 49320 15.4 0.077 0.082 6.570 7.715 cp_dbcsr_syevd 48 12.0 0.003 0.003 7.629 7.629 init_scf_run 11 5.9 0.000 0.001 7.182 7.182 scf_env_initial_rho_setup 11 6.9 0.001 0.002 7.181 7.182 cp_fm_diag_elpa 48 13.0 0.000 0.000 6.815 6.848 cp_fm_diag_elpa_base 48 14.0 6.792 6.819 6.812 6.845 init_scf_loop 11 6.9 0.000 0.000 6.835 6.837 ot_diis_step 99 11.5 0.005 0.006 6.620 6.620 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.934 5.994 rs_pw_transfer 902 11.9 0.012 0.013 4.968 5.473 mp_sum_l 6594 12.7 4.509 5.359 4.509 5.359 density_rs2pw 110 9.6 0.005 0.005 4.646 5.068 dbcsr_mm_accdrv_process 87628 16.1 1.927 2.006 4.741 5.026 make_m2s 4110 13.4 0.062 0.065 4.847 4.967 make_images 4110 14.4 0.180 0.192 4.749 4.871 prepare_preconditioner 11 7.9 0.000 0.000 4.525 4.540 make_preconditioner 11 8.9 0.000 0.000 4.525 4.540 wfi_extrapolate 11 7.9 0.001 0.001 4.434 4.434 pw_transfer 1331 11.6 0.056 0.064 4.249 4.366 make_full_inverse_cholesky 11 9.9 0.000 0.000 4.289 4.335 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.160 4.280 multiply_cannon_metrocomm1 49320 15.4 0.061 0.063 2.674 4.139 calculate_dm_sparse 110 9.5 0.001 0.001 3.786 3.902 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.604 3.609 potential_pw2rs 110 12.3 0.006 0.007 3.541 3.595 grid_integrate_task_list 110 12.3 3.239 3.454 3.239 3.454 fft3d_ps 1111 14.6 0.788 0.884 3.353 3.450 fft_wrap_pw1pw2_140 451 13.1 0.452 0.496 3.285 3.411 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.332 3.374 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.223 3.259 mp_alltoall_d11v 2046 13.8 2.329 2.847 2.329 2.847 calculate_first_density_matrix 1 7.0 0.001 0.002 2.617 2.624 jit_kernel_multiply 13 15.9 2.540 2.606 2.540 2.606 cp_fm_cholesky_invert 11 10.9 2.559 2.564 2.559 2.564 mp_waitany 14300 13.8 1.930 2.407 1.930 2.407 grid_collocate_task_list 110 9.6 2.157 2.398 2.157 2.398 make_images_data 4110 15.4 0.043 0.046 2.109 2.313 mp_alltoall_z22v 1111 16.6 2.113 2.295 2.113 2.295 acc_transpose_blocks 49320 15.4 0.210 0.217 2.083 2.149 hybrid_alltoall_any 4261 16.3 0.083 0.478 1.790 2.127 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.105 2.122 mp_sum_d 3889 11.9 1.433 2.035 1.433 2.035 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=90.551000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.000000, yerr=2.088932 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 586.244096E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2427984. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.045 79.864 79.866 qs_mol_dyn_low 1 2.0 0.003 0.006 79.431 79.440 qs_forces 11 3.9 0.004 0.011 79.347 79.349 qs_energies 11 4.9 0.002 0.005 75.794 75.809 scf_env_do_scf 11 5.9 0.001 0.001 66.577 66.580 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 56.854 56.855 velocity_verlet 10 3.0 0.001 0.002 41.738 41.740 dbcsr_multiply_generic 2055 12.4 0.120 0.127 40.480 41.100 qs_scf_new_mos 99 7.5 0.001 0.001 38.549 38.715 qs_scf_loop_do_ot 99 8.5 0.001 0.001 38.549 38.715 ot_scf_mini 99 9.5 0.003 0.003 36.708 36.847 multiply_cannon 2055 13.4 0.222 0.246 31.807 33.094 multiply_cannon_loop 2055 14.4 0.923 0.950 30.093 32.028 ot_mini 99 10.5 0.001 0.001 20.505 20.674 multiply_cannon_multrec 24660 15.4 7.486 9.054 13.662 15.211 rebuild_ks_matrix 110 8.3 0.000 0.000 14.895 15.049 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 14.895 15.049 qs_ot_get_derivative 99 11.5 0.001 0.001 14.449 14.593 mp_waitall_1 176588 16.5 9.242 13.960 9.242 13.960 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.103 13.240 multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.736 10.087 init_scf_loop 11 6.9 0.000 0.002 9.671 9.672 qs_ot_get_p 110 10.4 0.001 0.001 9.143 9.336 multiply_cannon_sync_h2d 24660 15.4 6.925 7.890 6.925 7.890 sum_up_and_integrate 110 10.3 0.053 0.059 7.560 7.569 integrate_v_rspace 110 11.3 0.002 0.003 7.507 7.518 prepare_preconditioner 11 7.9 0.000 0.001 7.497 7.516 make_preconditioner 11 8.9 0.000 0.000 7.497 7.516 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.654 7.410 apply_single 110 13.6 0.000 0.001 6.653 7.410 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.309 7.347 calculate_rho_elec 110 8.6 0.040 0.047 7.309 7.346 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.042 7.222 qs_ot_p2m_diag 48 11.0 0.037 0.081 6.668 6.697 init_scf_run 11 5.9 0.000 0.001 6.625 6.626 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.625 6.626 dbcsr_mm_accdrv_process 52282 16.1 4.577 5.292 6.020 6.273 cp_dbcsr_syevd 48 12.0 0.003 0.003 6.112 6.122 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.291 5.979 ot_diis_step 99 11.5 0.010 0.010 5.930 5.931 make_m2s 4110 13.4 0.057 0.060 5.227 5.884 make_images 4110 14.4 0.398 0.440 5.116 5.768 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.211 5.221 cp_fm_diag_elpa_base 48 14.0 5.147 5.175 5.207 5.217 density_rs2pw 110 9.6 0.005 0.005 4.309 4.895 rs_pw_transfer 902 11.9 0.012 0.014 4.200 4.847 pw_transfer 1331 11.6 0.067 0.073 4.391 4.568 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.283 4.464 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.918 3.991 wfi_extrapolate 11 7.9 0.001 0.001 3.968 3.968 mp_sum_l 6594 12.7 2.823 3.792 2.823 3.792 cp_fm_cholesky_invert 11 10.9 3.750 3.763 3.750 3.763 make_images_data 4110 15.4 0.047 0.051 2.856 3.536 fft3d_ps 1111 14.6 1.109 1.334 3.254 3.440 fft_wrap_pw1pw2_140 451 13.1 0.520 0.533 3.254 3.433 grid_integrate_task_list 110 12.3 3.157 3.416 3.157 3.416 hybrid_alltoall_any 4261 16.3 0.102 0.447 2.479 3.371 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.360 3.362 potential_pw2rs 110 12.3 0.008 0.008 3.281 3.316 calculate_dm_sparse 110 9.5 0.001 0.001 3.159 3.197 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.951 3.019 calculate_first_density_matrix 1 7.0 0.000 0.002 2.538 2.541 grid_collocate_task_list 110 9.6 2.098 2.536 2.098 2.536 mp_alltoall_d11v 2046 13.8 2.167 2.509 2.167 2.509 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.276 2.327 jit_kernel_multiply 12 16.3 1.096 2.291 1.096 2.291 mp_allgather_i34 2055 14.4 1.040 2.240 1.040 2.240 cp_fm_cholesky_decompose 22 10.9 2.035 2.043 2.035 2.043 multiply_cannon_metrocomm4 22605 15.4 0.078 0.081 0.800 2.037 mp_waitany 10164 13.8 1.420 2.015 1.420 2.015 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.956 1.971 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.968 1.971 mp_alltoall_z22v 1111 16.6 1.821 1.939 1.821 1.939 mp_irecv_dv 57340 16.2 0.674 1.825 0.674 1.825 dbcsr_complete_redistribute 325 12.2 0.228 0.294 1.420 1.722 rs_pw_transfer_RS2PW_140 121 11.5 0.209 0.218 1.060 1.665 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.582 1.601 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=79.866000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.909091, yerr=6.345428 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 660.045824E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.033 71.115 71.116 qs_mol_dyn_low 1 2.0 0.003 0.003 70.816 70.826 qs_forces 11 3.9 0.003 0.003 70.737 70.738 qs_energies 11 4.9 0.001 0.001 67.324 67.336 scf_env_do_scf 11 5.9 0.001 0.001 58.704 58.705 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 47.516 47.517 velocity_verlet 10 3.0 0.001 0.002 38.481 38.483 dbcsr_multiply_generic 2055 12.4 0.109 0.117 31.882 32.506 qs_scf_new_mos 99 7.5 0.001 0.001 30.871 31.018 qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.871 31.018 ot_scf_mini 99 9.5 0.002 0.002 29.463 29.603 multiply_cannon 2055 13.4 0.211 0.223 23.535 25.261 multiply_cannon_loop 2055 14.4 0.619 0.632 21.898 23.912 ot_mini 99 10.5 0.001 0.001 16.051 16.226 mp_waitall_1 139946 16.5 9.266 13.835 9.266 13.835 rebuild_ks_matrix 110 8.3 0.000 0.000 13.409 13.643 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.408 13.643 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.801 12.016 qs_ot_get_derivative 99 11.5 0.001 0.001 11.238 11.380 init_scf_loop 11 6.9 0.000 0.000 11.134 11.136 multiply_cannon_multrec 16440 15.4 3.730 4.990 9.460 10.579 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 5.477 9.588 prepare_preconditioner 11 7.9 0.000 0.000 9.227 9.262 make_preconditioner 11 8.9 0.000 0.000 9.227 9.262 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.511 8.881 qs_ot_get_p 110 10.4 0.001 0.001 8.053 8.256 sum_up_and_integrate 110 10.3 0.061 0.062 7.295 7.312 integrate_v_rspace 110 11.3 0.003 0.003 7.234 7.252 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.812 6.857 calculate_rho_elec 110 8.6 0.059 0.060 6.812 6.856 init_scf_run 11 5.9 0.000 0.001 6.068 6.068 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.067 6.068 make_m2s 4110 13.4 0.050 0.051 5.253 5.857 qs_ot_p2m_diag 48 11.0 0.042 0.044 5.809 5.821 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.200 5.743 apply_single 110 13.6 0.000 0.000 5.200 5.742 make_images 4110 14.4 0.391 0.510 5.137 5.742 dbcsr_mm_accdrv_process 34862 16.1 4.715 5.282 5.594 5.737 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.355 5.356 density_rs2pw 110 9.6 0.005 0.005 3.831 5.096 rs_pw_transfer 902 11.9 0.011 0.012 3.701 4.947 ot_diis_step 99 11.5 0.011 0.011 4.705 4.705 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.539 4.546 cp_fm_diag_elpa_base 48 14.0 4.457 4.496 4.536 4.544 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.736 4.373 cp_fm_cholesky_invert 11 10.9 4.239 4.249 4.239 4.249 multiply_cannon_sync_h2d 16440 15.4 3.582 4.186 3.582 4.186 pw_transfer 1331 11.6 0.066 0.074 4.053 4.066 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.946 3.961 make_images_data 4110 15.4 0.043 0.048 3.049 3.792 mp_sum_l 6594 12.7 2.477 3.604 2.477 3.604 wfi_extrapolate 11 7.9 0.001 0.001 3.516 3.516 hybrid_alltoall_any 4261 16.3 0.106 0.372 2.653 3.506 grid_integrate_task_list 110 12.3 3.177 3.445 3.177 3.445 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.169 3.245 fft_wrap_pw1pw2_140 451 13.1 0.639 0.646 3.145 3.162 potential_pw2rs 110 12.3 0.011 0.012 2.951 2.964 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.954 2.957 calculate_dm_sparse 110 9.5 0.001 0.001 2.742 2.783 fft3d_ps 1111 14.6 1.095 1.112 2.763 2.771 mp_waitany 17072 13.8 1.358 2.678 1.358 2.678 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.923 2.649 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.511 2.588 mp_irecv_dv 48980 15.7 0.853 2.525 0.853 2.525 grid_collocate_task_list 110 9.6 2.120 2.515 2.120 2.515 mp_alltoall_d11v 2046 13.8 2.127 2.456 2.127 2.456 calculate_first_density_matrix 1 7.0 0.000 0.001 2.445 2.446 cp_fm_cholesky_decompose 22 10.9 2.362 2.379 2.362 2.379 mp_allgather_i34 2055 14.4 0.959 2.315 0.959 2.315 dbcsr_complete_redistribute 325 12.2 0.315 0.345 1.785 2.270 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.181 0.942 2.177 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.999 2.000 cp_fm_upper_to_full 70 14.2 1.439 1.852 1.439 1.852 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.808 1.830 qs_ot_get_orbitals 99 10.5 0.000 0.001 1.613 1.655 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.147 1.620 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.552 1.565 jit_kernel_multiply 8 16.8 0.496 1.530 0.496 1.530 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.486 mp_alltoall_z22v 1111 16.6 1.458 1.485 1.458 1.485 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=71.116000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=626.181818, yerr=7.906478 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 730.443776E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.030 70.580 70.581 qs_mol_dyn_low 1 2.0 0.003 0.003 70.299 70.310 qs_forces 11 3.9 0.003 0.003 70.223 70.225 qs_energies 11 4.9 0.001 0.001 66.683 66.686 scf_env_do_scf 11 5.9 0.000 0.001 58.032 58.034 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 44.863 44.864 velocity_verlet 10 3.0 0.002 0.003 39.954 39.956 dbcsr_multiply_generic 2055 12.4 0.113 0.118 30.454 30.630 qs_scf_new_mos 99 7.5 0.001 0.001 28.723 28.843 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.723 28.843 ot_scf_mini 99 9.5 0.002 0.003 27.064 27.161 multiply_cannon 2055 13.4 0.243 0.260 22.660 23.703 multiply_cannon_loop 2055 14.4 0.888 0.911 21.002 21.569 ot_mini 99 10.5 0.001 0.001 14.792 14.915 multiply_cannon_multrec 24660 15.4 4.204 6.926 12.622 13.898 init_scf_loop 11 6.9 0.000 0.000 13.119 13.120 rebuild_ks_matrix 110 8.3 0.000 0.000 12.851 12.955 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.851 12.955 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.334 11.423 prepare_preconditioner 11 7.9 0.000 0.000 11.284 11.300 make_preconditioner 11 8.9 0.000 0.000 11.284 11.300 make_full_inverse_cholesky 11 9.9 0.000 0.000 9.447 10.953 qs_ot_get_derivative 99 11.5 0.001 0.001 10.606 10.708 dbcsr_mm_accdrv_process 52304 16.0 7.046 8.161 8.270 9.199 qs_ot_get_p 110 10.4 0.001 0.001 7.104 7.234 sum_up_and_integrate 110 10.3 0.067 0.071 7.034 7.046 integrate_v_rspace 110 11.3 0.003 0.003 6.967 6.982 mp_waitall_1 121746 16.5 4.878 6.821 4.878 6.821 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.794 6.802 calculate_rho_elec 110 8.6 0.078 0.082 6.794 6.802 make_m2s 4110 13.4 0.059 0.060 6.047 6.516 make_images 4110 14.4 0.575 0.695 5.908 6.374 init_scf_run 11 5.9 0.000 0.001 5.812 5.812 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.811 5.812 qs_ot_p2m_diag 48 11.0 0.055 0.064 5.050 5.065 cp_fm_upper_to_full 70 14.2 3.468 5.019 3.468 5.019 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.522 4.523 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.061 4.162 apply_single 110 13.6 0.000 0.000 4.061 4.162 density_rs2pw 110 9.6 0.004 0.005 3.638 4.156 ot_diis_step 99 11.5 0.011 0.011 4.148 4.148 pw_transfer 1331 11.6 0.066 0.076 4.098 4.133 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.992 4.030 dbcsr_complete_redistribute 325 12.2 0.408 0.449 2.832 4.009 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.822 3.833 cp_fm_diag_elpa_base 48 14.0 3.653 3.712 3.819 3.830 rs_pw_transfer 902 11.9 0.010 0.011 3.141 3.665 make_images_data 4110 15.4 0.046 0.049 3.019 3.623 hybrid_alltoall_any 4261 16.3 0.121 0.461 2.542 3.561 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.498 3.559 grid_integrate_task_list 110 12.3 3.289 3.505 3.289 3.505 cp_fm_cholesky_invert 11 10.9 3.469 3.478 3.469 3.478 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.242 3.411 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.286 3.343 multiply_cannon_sync_h2d 24660 15.4 3.179 3.325 3.179 3.325 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.366 3.308 fft_wrap_pw1pw2_140 451 13.1 0.671 0.694 3.257 3.300 wfi_extrapolate 11 7.9 0.001 0.001 3.287 3.287 calculate_dm_sparse 110 9.5 0.001 0.001 2.962 2.986 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.828 2.984 mp_alltoall_i22 605 13.7 1.710 2.893 1.710 2.893 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.855 2.858 fft3d_ps 1111 14.6 1.087 1.118 2.748 2.764 potential_pw2rs 110 12.3 0.012 0.013 2.636 2.648 grid_collocate_task_list 110 9.6 2.220 2.486 2.220 2.486 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.452 2.485 calculate_first_density_matrix 1 7.0 0.000 0.000 2.408 2.410 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.295 2.296 mp_alltoall_d11v 2046 13.8 1.960 2.248 1.960 2.248 cp_fm_cholesky_decompose 22 10.9 2.143 2.209 2.143 2.209 jit_kernel_multiply 10 15.9 0.895 1.820 0.895 1.820 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.785 1.816 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.762 1.775 mp_allgather_i34 2055 14.4 0.749 1.737 0.749 1.737 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.614 1.713 mp_sum_l 6594 12.7 1.069 1.701 1.069 1.701 mp_waitany 13376 13.8 1.175 1.700 1.175 1.700 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.550 1.564 acc_transpose_blocks 24660 15.4 0.104 0.106 1.512 1.538 mp_alltoall_z22v 1111 16.6 1.446 1.516 1.446 1.516 multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.854 1.504 mp_irecv_dv 62702 16.1 0.755 1.423 0.755 1.423 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=70.581000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.090909, yerr=7.925271 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 833.130496E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.030 56.612 56.613 qs_mol_dyn_low 1 2.0 0.003 0.003 56.361 56.372 qs_forces 11 3.9 0.003 0.003 56.288 56.289 qs_energies 11 4.9 0.001 0.001 52.570 52.574 scf_env_do_scf 11 5.9 0.000 0.001 43.989 43.989 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.978 35.979 velocity_verlet 10 3.0 0.002 0.002 31.665 31.668 dbcsr_multiply_generic 2055 12.4 0.103 0.107 23.220 23.420 qs_scf_new_mos 99 7.5 0.001 0.001 20.793 20.832 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.792 20.831 ot_scf_mini 99 9.5 0.002 0.002 19.544 19.571 multiply_cannon 2055 13.4 0.248 0.260 17.633 19.126 multiply_cannon_loop 2055 14.4 0.323 0.336 16.261 16.689 rebuild_ks_matrix 110 8.3 0.000 0.000 12.002 12.033 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.001 12.033 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.637 10.666 ot_mini 99 10.5 0.001 0.001 10.537 10.556 multiply_cannon_multrec 8220 15.4 3.212 4.564 7.689 8.621 init_scf_loop 11 6.9 0.000 0.000 7.960 7.961 mp_waitall_1 103326 16.6 6.155 7.827 6.155 7.827 qs_ot_get_derivative 99 11.5 0.001 0.001 6.749 6.774 sum_up_and_integrate 110 10.3 0.080 0.081 6.569 6.585 integrate_v_rspace 110 11.3 0.003 0.003 6.489 6.505 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.376 6.390 calculate_rho_elec 110 8.6 0.115 0.115 6.376 6.390 prepare_preconditioner 11 7.9 0.000 0.000 6.298 6.302 make_preconditioner 11 8.9 0.000 0.000 6.298 6.302 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.886 5.964 init_scf_run 11 5.9 0.000 0.001 5.430 5.430 scf_env_initial_rho_setup 11 6.9 0.003 0.004 5.429 5.430 dbcsr_mm_accdrv_process 17442 15.9 3.059 4.217 4.346 5.276 qs_ot_get_p 110 10.4 0.001 0.001 5.060 5.085 make_m2s 4110 13.4 0.039 0.040 4.277 4.569 make_images 4110 14.4 0.638 0.687 4.147 4.439 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.018 4.209 pw_transfer 1331 11.6 0.066 0.071 3.947 3.956 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.839 3.853 ot_diis_step 99 11.5 0.012 0.012 3.763 3.763 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.682 3.710 apply_single 110 13.6 0.000 0.000 3.682 3.710 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.680 3.683 grid_integrate_task_list 110 12.3 3.359 3.533 3.359 3.533 density_rs2pw 110 9.6 0.004 0.004 3.063 3.436 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.364 3.365 fft_wrap_pw1pw2_140 451 13.1 0.838 0.855 3.287 3.302 cp_fm_cholesky_invert 11 10.9 3.073 3.077 3.073 3.077 multiply_cannon_sync_h2d 8220 15.4 2.912 2.995 2.912 2.995 make_images_data 4110 15.4 0.038 0.044 2.413 2.841 hybrid_alltoall_any 4261 16.3 0.200 0.864 2.372 2.803 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.783 2.791 calculate_dm_sparse 110 9.5 0.001 0.001 2.749 2.789 cp_fm_diag_elpa_base 48 14.0 2.722 2.752 2.781 2.789 wfi_extrapolate 11 7.9 0.001 0.001 2.774 2.774 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.684 2.684 rs_pw_transfer 902 11.9 0.010 0.010 2.245 2.643 grid_collocate_task_list 110 9.6 2.315 2.573 2.315 2.573 calculate_first_density_matrix 1 7.0 0.000 0.000 2.552 2.553 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.538 2.539 fft3d_ps 1111 14.6 1.139 1.167 2.376 2.395 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.168 2.187 potential_pw2rs 110 12.3 0.015 0.015 2.112 2.118 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.786 1.990 mp_alltoall_d11v 2046 13.8 1.686 1.983 1.686 1.983 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.947 1.963 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.835 1.848 cp_fm_cholesky_decompose 22 10.9 1.788 1.820 1.788 1.820 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.707 1.719 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.697 1.701 mp_allgather_i34 2055 14.4 0.559 1.662 0.559 1.662 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.505 1.630 jit_kernel_multiply 9 15.8 0.981 1.595 0.981 1.595 dbcsr_complete_redistribute 325 12.2 0.558 0.589 1.452 1.548 mp_waitany 9240 13.8 1.085 1.496 1.085 1.496 qs_create_task_list 11 7.9 0.001 0.001 1.217 1.322 generate_qs_task_list 11 8.9 0.374 0.443 1.216 1.321 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.199 1.226 rs_gather_matrices 110 12.3 0.325 0.371 0.930 1.213 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.169 0.806 1.208 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.613000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=786.909091, yerr=11.325390 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 1.334927E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.037 93.661 93.662 qs_mol_dyn_low 1 2.0 0.003 0.003 93.300 93.311 qs_forces 11 3.9 0.003 0.004 93.221 93.221 qs_energies 11 4.9 0.001 0.001 88.884 88.887 scf_env_do_scf 11 5.9 0.001 0.001 78.467 78.467 velocity_verlet 10 3.0 0.002 0.002 59.569 59.576 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 48.004 48.006 init_scf_loop 11 6.9 0.000 0.000 30.378 30.379 dbcsr_multiply_generic 2055 12.4 0.118 0.123 29.780 29.915 qs_scf_new_mos 99 7.5 0.001 0.001 28.592 28.660 qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.591 28.659 prepare_preconditioner 11 7.9 0.000 0.000 28.272 28.281 make_preconditioner 11 8.9 0.000 0.000 28.272 28.281 make_full_inverse_cholesky 11 9.9 0.000 0.000 22.229 27.725 ot_scf_mini 99 9.5 0.002 0.002 26.752 26.805 multiply_cannon 2055 13.4 0.350 0.363 21.885 22.651 multiply_cannon_loop 2055 14.4 0.342 0.346 19.971 20.333 cp_fm_upper_to_full 70 14.2 12.975 18.752 12.975 18.752 rebuild_ks_matrix 110 8.3 0.000 0.000 14.794 14.858 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.794 14.857 ot_mini 99 10.5 0.001 0.001 14.556 14.610 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.367 13.424 dbcsr_complete_redistribute 325 12.2 1.019 1.064 7.782 11.169 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.662 10.048 qs_ot_get_derivative 99 11.5 0.001 0.001 9.910 9.962 multiply_cannon_multrec 8220 15.4 4.436 4.724 9.617 9.834 mp_waitall_1 84994 16.7 8.509 9.569 8.509 9.569 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.027 9.373 mp_alltoall_i22 605 13.7 5.665 9.088 5.665 9.088 qs_rho_update_rho_low 110 7.6 0.001 0.001 8.425 8.458 calculate_rho_elec 110 8.6 0.224 0.225 8.425 8.458 sum_up_and_integrate 110 10.3 0.149 0.150 7.865 7.879 integrate_v_rspace 110 11.3 0.003 0.003 7.715 7.729 qs_ot_get_p 110 10.4 0.001 0.001 6.849 6.911 make_m2s 4110 13.4 0.043 0.043 6.003 6.546 make_images 4110 14.4 0.882 0.933 5.813 6.355 cp_fm_cholesky_invert 11 10.9 6.195 6.200 6.195 6.200 init_scf_run 11 5.9 0.000 0.001 6.055 6.055 scf_env_initial_rho_setup 11 6.9 0.003 0.020 6.055 6.055 pw_transfer 1331 11.6 0.075 0.075 5.618 5.623 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.500 5.505 dbcsr_mm_accdrv_process 11614 15.7 3.253 3.661 5.039 5.290 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.979 5.282 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.720 5.171 apply_single 110 13.6 0.000 0.000 4.720 5.171 qs_ot_p2m_diag 48 11.0 0.151 0.156 5.095 5.102 fft_wrap_pw1pw2_140 451 13.1 1.343 1.351 4.681 4.690 ot_diis_step 99 11.5 0.015 0.016 4.616 4.616 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.614 4.614 density_rs2pw 110 9.6 0.004 0.004 4.314 4.335 make_images_data 4110 15.4 0.041 0.044 3.341 4.175 hybrid_alltoall_any 4261 16.3 0.257 0.559 3.279 4.112 multiply_cannon_sync_h2d 8220 15.4 3.951 3.956 3.951 3.956 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.903 3.904 cp_fm_diag_elpa_base 48 14.0 3.325 3.560 3.899 3.900 grid_integrate_task_list 110 12.3 3.686 3.746 3.686 3.746 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.688 3.689 wfi_extrapolate 11 7.9 0.001 0.001 3.607 3.607 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.084 3.529 fft3d_ps 1111 14.6 1.313 1.341 3.422 3.430 calculate_dm_sparse 110 9.5 0.001 0.001 3.221 3.246 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.955 2.956 potential_pw2rs 110 12.3 0.021 0.021 2.885 2.890 rs_pw_transfer 902 11.9 0.010 0.010 2.864 2.885 grid_collocate_task_list 110 9.6 2.676 2.684 2.676 2.684 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.650 2.678 cp_fm_cholesky_decompose 22 10.9 2.559 2.573 2.559 2.573 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.388 2.422 mp_alltoall_d11v 2046 13.8 2.314 2.384 2.314 2.384 calculate_first_density_matrix 1 7.0 0.000 0.000 2.304 2.309 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.192 2.234 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.108 2.219 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.027 2.034 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.904 1.950 qs_create_task_list 11 7.9 0.001 0.001 1.887 1.935 generate_qs_task_list 11 8.9 0.730 0.784 1.886 1.934 mp_alltoall_z22v 1111 16.6 1.857 1.874 1.857 1.874 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=93.662000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1212.181818, yerr=43.692767 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.538240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 57761. MP_Allreduce 11084 796. MP_Sync 87 MP_Alltoall 2226 2974276. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.031 221.240 221.241 qs_mol_dyn_low 1 2.0 0.003 0.003 220.749 220.793 qs_forces 11 3.9 0.005 0.005 220.657 220.658 qs_energies 11 4.9 0.001 0.001 214.864 214.878 scf_env_do_scf 11 5.9 0.001 0.002 197.904 197.909 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 174.291 174.293 velocity_verlet 10 3.0 0.002 0.002 132.259 132.261 qs_scf_new_mos 117 7.6 0.001 0.001 131.681 131.939 qs_scf_loop_do_ot 117 8.6 0.001 0.001 131.680 131.939 dbcsr_multiply_generic 2507 12.6 0.183 0.192 126.158 127.000 ot_scf_mini 117 9.6 0.003 0.003 125.018 125.245 multiply_cannon 2507 13.6 0.249 0.257 101.423 103.498 multiply_cannon_loop 2507 14.6 2.096 2.152 98.959 101.055 ot_mini 117 10.6 0.001 0.001 67.438 67.680 multiply_cannon_multrec 60168 15.6 33.028 35.047 41.231 43.322 qs_ot_get_derivative 117 11.6 0.001 0.001 42.690 42.931 qs_ot_get_p 128 10.4 0.001 0.001 35.542 35.893 rebuild_ks_matrix 128 8.3 0.001 0.001 35.001 35.483 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 35.001 35.483 mp_waitall_1 267128 16.5 30.233 33.406 30.233 33.406 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.436 31.879 multiply_cannon_sync_h2d 60168 15.6 27.272 29.487 27.272 29.487 qs_ot_p2m_diag 83 11.4 0.079 0.091 28.384 28.433 cp_dbcsr_syevd 83 12.4 0.005 0.005 25.617 25.619 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.335 25.368 apply_single 128 13.6 0.001 0.001 24.335 25.367 ot_diis_step 117 11.6 0.008 0.008 24.524 24.526 init_scf_loop 11 6.9 0.000 0.001 23.532 23.533 cp_fm_diag_elpa 83 13.4 0.000 0.001 21.996 22.024 cp_fm_diag_elpa_base 83 14.4 21.889 21.951 21.992 22.020 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.629 20.806 prepare_preconditioner 11 7.9 0.000 0.000 18.806 18.843 make_preconditioner 11 8.9 0.000 0.000 18.806 18.843 make_full_inverse_cholesky 11 9.9 0.000 0.000 18.041 18.215 multiply_cannon_metrocomm3 60168 15.6 0.110 0.114 15.871 17.884 sum_up_and_integrate 128 10.3 0.089 0.107 15.543 15.558 integrate_v_rspace 128 11.3 0.004 0.005 15.453 15.469 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.343 15.459 calculate_rho_elec 128 8.7 0.046 0.065 15.342 15.459 make_m2s 5014 13.6 0.106 0.114 14.748 15.198 make_images 5014 14.6 0.408 0.426 14.567 15.027 init_scf_run 11 5.9 0.000 0.001 12.679 12.680 scf_env_initial_rho_setup 11 6.9 0.006 0.006 12.679 12.680 density_rs2pw 128 9.7 0.007 0.008 8.603 11.948 rs_pw_transfer 1046 11.9 0.017 0.020 7.741 11.019 cp_fm_cholesky_invert 11 10.9 10.934 10.943 10.934 10.943 mp_sum_l 7950 12.9 8.713 9.852 8.713 9.852 wfi_extrapolate 11 7.9 0.001 0.001 9.421 9.421 pw_transfer 1547 11.6 0.076 0.090 8.539 8.793 fft_wrap_pw1pw2 1291 12.7 0.011 0.014 8.335 8.594 calculate_dm_sparse 128 9.5 0.001 0.001 8.473 8.568 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.176 8.300 dbcsr_mm_accdrv_process 124484 16.2 3.181 3.321 7.767 8.266 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.992 8.103 multiply_cannon_metrocomm1 60168 15.6 0.087 0.091 6.554 8.082 make_images_data 5014 15.6 0.066 0.073 7.157 8.068 grid_integrate_task_list 128 12.3 7.065 7.624 7.065 7.624 hybrid_alltoall_any 5200 16.5 0.291 2.256 6.213 7.293 fft_wrap_pw1pw2_140 523 13.2 1.265 1.324 6.711 6.981 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.687 6.697 fft3d_ps 1291 14.7 2.145 2.790 6.108 6.479 mp_alltoall_d11v 2415 14.1 4.363 6.442 4.363 6.442 mp_waitany 16020 13.9 2.686 6.008 2.686 6.008 potential_pw2rs 128 12.3 0.009 0.011 5.850 5.932 grid_collocate_task_list 128 9.7 4.697 5.884 4.697 5.884 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.799 5.882 cp_fm_cholesky_decompose 22 10.9 5.665 5.679 5.665 5.679 rs_pw_transfer_RS2PW_140 139 11.5 0.280 0.296 2.124 5.479 rs_gather_matrices 128 12.3 0.368 0.410 2.371 4.452 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=221.241000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.727273, yerr=6.425672 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430458527744 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613083000832 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228655E+12 0.0% 0.0% 100.0% flops max/rank 2.199914E+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 6022464 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.2 marketing flops 145.647559E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 834.248704E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2425920 MPI messages size (bytes): total size 4.132350E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703416E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71436 2336489472 32768 < size <= 131072 728832 55956209664 131072 < size <= 4194304 1386864 1409906900992 4194304 < size <= 16777216 155760 1473826487232 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4030 57818. MP_Allreduce 11153 957. MP_Sync 87 MP_Alltoall 1983 5169763. MP_SendRecv 12126 47072. MP_ISendRecv 12126 47072. MP_Wait 26114 MP_ISend 11836 212447. MP_IRecv 11836 212447. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.058 206.923 207.111 qs_mol_dyn_low 1 2.0 0.003 0.004 206.481 206.667 qs_forces 11 3.9 0.005 0.013 206.387 206.574 qs_energies 11 4.9 0.002 0.011 199.286 199.473 scf_env_do_scf 11 5.9 0.001 0.002 182.182 182.356 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 145.698 145.830 velocity_verlet 10 3.0 0.002 0.002 130.328 130.447 qs_scf_new_mos 118 7.6 0.001 0.001 102.696 103.057 qs_scf_loop_do_ot 118 8.6 0.001 0.002 102.695 103.057 dbcsr_multiply_generic 2527 12.6 0.190 0.195 99.933 101.278 ot_scf_mini 118 9.6 0.004 0.005 97.813 98.226 multiply_cannon 2527 13.6 0.480 0.528 78.398 83.404 multiply_cannon_loop 2527 14.6 1.255 1.297 74.815 78.255 ot_mini 118 10.6 0.001 0.001 51.829 52.234 mp_waitall_1 216438 16.6 26.252 39.240 26.252 39.240 multiply_cannon_multrec 30324 15.6 22.105 26.550 31.726 36.436 init_scf_loop 11 6.9 0.001 0.007 36.376 36.410 rebuild_ks_matrix 129 8.3 0.001 0.001 35.175 35.699 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 35.174 35.698 qs_ks_update_qs_env 129 7.6 0.001 0.001 31.628 32.101 prepare_preconditioner 11 7.9 0.000 0.001 31.809 31.866 make_preconditioner 11 8.9 0.001 0.007 31.808 31.866 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.456 31.068 qs_ot_get_derivative 118 11.6 0.001 0.002 29.487 29.889 multiply_cannon_metrocomm3 30324 15.6 0.092 0.098 16.208 29.424 qs_ot_get_p 129 10.4 0.001 0.001 27.303 27.784 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.271 23.644 apply_single 129 13.6 0.001 0.001 22.270 23.644 ot_diis_step 118 11.6 0.014 0.015 22.151 22.172 qs_ot_p2m_diag 83 11.4 0.188 0.226 22.018 22.074 multiply_cannon_sync_h2d 30324 15.6 19.287 22.045 19.287 22.045 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.754 20.774 cp_fm_cholesky_invert 11 10.9 18.693 18.717 18.693 18.717 cp_fm_diag_elpa 83 13.4 0.000 0.001 17.035 17.065 cp_fm_diag_elpa_base 83 14.4 16.733 16.856 17.027 17.053 make_m2s 5054 13.6 0.093 0.098 15.253 16.893 make_images 5054 14.6 1.162 1.348 15.038 16.677 sum_up_and_integrate 129 10.3 0.117 0.134 16.175 16.208 integrate_v_rspace 129 11.3 0.004 0.004 16.057 16.093 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.592 15.627 calculate_rho_elec 129 8.7 0.090 0.107 15.591 15.626 init_scf_run 11 5.9 0.000 0.001 12.075 12.086 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.075 12.086 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.646 11.950 density_rs2pw 129 9.7 0.007 0.008 8.801 11.086 make_images_data 5054 15.6 0.065 0.074 9.007 11.008 multiply_cannon_metrocomm4 27797 15.6 0.104 0.120 3.771 10.716 mp_irecv_dv 70031 16.3 3.570 10.321 3.570 10.321 hybrid_alltoall_any 5240 16.5 0.348 1.529 7.658 10.275 rs_pw_transfer 1054 12.0 0.015 0.016 7.768 10.116 dbcsr_mm_accdrv_process 62734 16.2 4.538 5.496 9.086 9.688 pw_transfer 1559 11.6 0.087 0.098 9.510 9.591 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.282 9.364 wfi_extrapolate 11 7.9 0.001 0.001 8.903 8.911 cp_fm_cholesky_decompose 22 10.9 8.165 8.257 8.165 8.257 fft_wrap_pw1pw2_140 527 13.2 1.351 1.373 7.801 7.892 grid_integrate_task_list 129 12.3 7.204 7.814 7.204 7.814 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.611 7.360 calculate_dm_sparse 129 9.5 0.001 0.001 6.545 6.697 fft3d_ps 1301 14.7 2.835 3.002 6.557 6.618 mp_sum_l 8010 12.9 4.499 6.415 4.499 6.415 potential_pw2rs 129 12.3 0.016 0.019 6.269 6.336 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.279 6.288 grid_collocate_task_list 129 9.7 4.824 6.012 4.824 6.012 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.508 5.598 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.340 5.495 mp_alltoall_d11v 2423 14.1 4.543 5.433 4.543 5.433 mp_allgather_i34 2527 14.6 2.144 5.214 2.144 5.214 mp_waitany 11836 13.9 2.716 5.042 2.716 5.042 rs_pw_transfer_RS2PW_140 140 11.5 0.356 0.380 2.189 4.477 dbcsr_complete_redistribute 395 12.7 0.773 0.850 3.468 4.349 mp_sum_d 4502 12.1 2.840 4.217 2.840 4.217 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=207.111000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=794.454545, yerr=3.798651 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.928533E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 3984192 0.0% 0.0% 100.0% average stack size 0.0 0.0 1695.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 940.802048E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1042912 MPI messages size (bytes): total size 2.716210E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.604448E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 281856 36943429632 131072 < size <= 4194304 660064 996105256960 4194304 < size <= 16777216 65632 931530938576 16777216 < size 28672 751619276800 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58351. MP_Allreduce 11057 1000. MP_Sync 87 MP_Alltoall 1712 9388896. MP_SendRecv 7936 75008. MP_ISendRecv 7936 75008. MP_Wait 21820 MP_ISend 11748 275205. MP_IRecv 11748 275205. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.039 187.087 187.089 qs_mol_dyn_low 1 2.0 0.003 0.005 186.469 186.524 qs_forces 11 3.9 0.004 0.004 186.366 186.372 qs_energies 11 4.9 0.001 0.001 179.577 179.589 scf_env_do_scf 11 5.9 0.001 0.002 163.520 163.521 scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 125.967 125.968 velocity_verlet 10 3.0 0.001 0.002 119.935 119.937 qs_scf_new_mos 117 7.6 0.001 0.001 85.912 86.286 qs_scf_loop_do_ot 117 8.6 0.001 0.001 85.911 86.286 dbcsr_multiply_generic 2507 12.6 0.178 0.182 82.874 83.966 ot_scf_mini 117 9.6 0.003 0.004 81.716 82.114 multiply_cannon 2507 13.6 0.501 0.519 61.924 66.980 multiply_cannon_loop 2507 14.6 0.857 0.885 58.578 60.854 ot_mini 117 10.6 0.001 0.001 43.693 44.096 init_scf_loop 11 6.9 0.000 0.000 37.437 37.439 mp_waitall_1 170520 16.6 26.240 35.899 26.240 35.899 prepare_preconditioner 11 7.9 0.000 0.000 33.294 33.339 make_preconditioner 11 8.9 0.000 0.000 33.294 33.338 make_full_inverse_cholesky 11 9.9 0.000 0.000 30.846 32.348 rebuild_ks_matrix 128 8.3 0.001 0.001 31.803 32.226 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 31.803 32.225 qs_ks_update_qs_env 128 7.6 0.001 0.001 28.603 28.987 multiply_cannon_multrec 20056 15.6 13.568 16.370 22.201 25.026 multiply_cannon_metrocomm3 20056 15.6 0.058 0.061 15.172 24.539 qs_ot_get_derivative 117 11.6 0.001 0.002 23.789 24.203 qs_ot_get_p 128 10.4 0.001 0.001 23.262 23.756 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.990 20.981 apply_single 128 13.6 0.001 0.001 19.990 20.981 ot_diis_step 117 11.6 0.018 0.018 19.797 19.797 qs_ot_p2m_diag 83 11.4 0.266 0.273 18.632 18.644 cp_dbcsr_syevd 83 12.4 0.006 0.006 17.533 17.535 make_m2s 5014 13.6 0.082 0.087 15.722 16.821 make_images 5014 14.6 1.176 1.287 15.488 16.586 multiply_cannon_sync_h2d 20056 15.6 14.118 15.941 14.118 15.941 cp_fm_cholesky_invert 11 10.9 15.810 15.822 15.810 15.822 sum_up_and_integrate 128 10.3 0.132 0.145 15.542 15.568 qs_rho_update_rho_low 128 7.7 0.001 0.002 15.425 15.462 calculate_rho_elec 128 8.7 0.132 0.148 15.424 15.461 integrate_v_rspace 128 11.3 0.004 0.004 15.410 15.437 cp_fm_diag_elpa 83 13.4 0.000 0.001 13.809 13.825 cp_fm_diag_elpa_base 83 14.4 13.365 13.550 13.804 13.821 make_images_data 5014 15.6 0.059 0.067 9.720 11.279 init_scf_run 11 5.9 0.000 0.001 10.882 10.883 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.882 10.883 hybrid_alltoall_any 5200 16.5 0.436 1.992 8.375 10.359 density_rs2pw 128 9.7 0.007 0.007 8.138 9.919 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.471 9.774 pw_transfer 1547 11.6 0.087 0.103 9.367 9.497 multiply_cannon_metrocomm4 17549 15.6 0.062 0.074 3.445 9.463 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.142 9.277 mp_irecv_dv 50230 16.2 3.325 9.220 3.325 9.220 rs_pw_transfer 1046 11.9 0.014 0.015 6.502 8.356 cp_fm_cholesky_decompose 22 10.9 8.232 8.269 8.232 8.269 dbcsr_mm_accdrv_process 41502 16.2 4.903 5.238 8.086 8.185 fft_wrap_pw1pw2_140 523 13.2 1.417 1.444 7.813 7.959 grid_integrate_task_list 128 12.3 7.271 7.882 7.271 7.882 wfi_extrapolate 11 7.9 0.001 0.001 7.861 7.861 cp_fm_upper_to_full 105 14.8 5.822 7.466 5.822 7.466 dbcsr_complete_redistribute 395 12.7 1.169 1.199 4.910 6.739 fft3d_ps 1291 14.7 2.742 2.959 6.255 6.348 mp_alltoall_d11v 2415 14.1 4.742 6.086 4.742 6.086 calculate_dm_sparse 128 9.5 0.001 0.001 5.810 5.915 grid_collocate_task_list 128 9.7 4.992 5.831 4.992 5.831 potential_pw2rs 128 12.3 0.020 0.023 5.533 5.581 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.482 5.491 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.616 5.445 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.727 5.397 mp_allgather_i34 2507 14.6 1.869 5.126 1.869 5.126 mp_sum_l 7950 12.9 3.417 4.894 3.417 4.894 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.525 4.649 mp_waitany 11748 13.9 2.467 4.225 2.467 4.225 transfer_fm_to_dbcsr 11 9.9 0.019 0.028 2.428 4.215 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.127 4.164 mp_alltoall_i22 716 14.1 2.055 4.001 2.055 4.001 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.798 3.799 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.704 3.742 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.089000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=893.454545, yerr=8.359683 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 4.387242E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 6026880 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.3 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 1.153864E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1153224 MPI messages size (bytes): total size 2.039489E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.768511E+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 322096 36390305792 131072 < size <= 4194304 721976 792118951936 4194304 < size <= 16777216 70800 669922227920 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4045 57598. MP_Allreduce 11189 1079. MP_Sync 88 MP_Alltoall 1724 12509605. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.041 213.208 213.210 qs_mol_dyn_low 1 2.0 0.003 0.004 212.658 212.678 qs_forces 11 3.9 0.005 0.011 212.539 212.545 qs_energies 11 4.9 0.010 0.046 205.111 205.122 scf_env_do_scf 11 5.9 0.001 0.002 187.299 187.307 velocity_verlet 10 3.0 0.002 0.002 140.797 140.801 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 133.058 133.060 qs_scf_new_mos 118 7.6 0.001 0.001 93.246 93.538 qs_scf_loop_do_ot 118 8.6 0.001 0.001 93.245 93.537 ot_scf_mini 118 9.6 0.004 0.005 88.651 88.921 dbcsr_multiply_generic 2529 12.6 0.189 0.195 82.050 82.797 multiply_cannon 2529 13.6 0.554 0.593 55.592 58.278 init_scf_loop 11 6.9 0.004 0.018 54.094 54.096 multiply_cannon_loop 2529 14.6 1.194 1.225 51.639 53.337 prepare_preconditioner 11 7.9 0.000 0.000 49.803 49.830 make_preconditioner 11 8.9 0.001 0.003 49.803 49.830 make_full_inverse_cholesky 11 9.9 0.012 0.024 43.210 48.423 ot_mini 118 10.6 0.001 0.001 44.806 45.070 rebuild_ks_matrix 129 8.3 0.001 0.001 31.252 31.475 qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.024 31.251 31.475 multiply_cannon_multrec 30348 15.6 14.278 19.630 26.242 31.061 qs_ot_get_p 129 10.4 0.001 0.001 29.678 29.982 mp_waitall_1 149172 16.7 19.193 29.608 19.193 29.608 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.180 28.380 qs_ot_get_derivative 118 11.6 0.001 0.002 24.855 25.113 qs_ot_p2m_diag 84 11.4 0.348 0.395 24.989 25.045 cp_dbcsr_syevd 84 12.4 0.005 0.006 23.496 23.498 make_m2s 5058 13.6 0.096 0.101 21.703 22.732 make_images 5058 14.6 1.961 2.295 21.402 22.431 cp_fm_cholesky_invert 11 10.9 20.707 20.717 20.707 20.717 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.286 19.835 apply_single 129 13.6 0.001 0.001 19.286 19.835 ot_diis_step 118 11.6 0.018 0.019 19.829 19.831 cp_fm_diag_elpa 84 13.4 0.000 0.001 19.448 19.459 cp_fm_diag_elpa_base 84 14.4 18.345 18.724 19.439 19.449 cp_fm_upper_to_full 106 14.8 11.891 17.572 11.891 17.572 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.876 15.902 calculate_rho_elec 129 8.7 0.177 0.193 15.875 15.901 sum_up_and_integrate 129 10.3 0.141 0.153 15.846 15.875 multiply_cannon_metrocomm3 30348 15.6 0.048 0.050 6.784 15.857 integrate_v_rspace 129 11.3 0.004 0.005 15.705 15.738 make_images_data 5058 15.6 0.062 0.068 11.792 13.608 dbcsr_complete_redistribute 397 12.7 1.501 1.609 9.615 13.524 multiply_cannon_sync_h2d 30348 15.6 11.759 12.517 11.759 12.517 hybrid_alltoall_any 5245 16.5 0.533 2.235 10.376 12.402 dbcsr_mm_accdrv_process 62780 16.2 7.452 8.325 11.530 12.048 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.997 11.892 init_scf_run 11 5.9 0.000 0.001 11.634 11.637 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.634 11.636 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.395 10.608 transfer_fm_to_dbcsr 11 9.9 0.002 0.011 6.568 10.382 cp_fm_cholesky_decompose 22 10.9 10.095 10.188 10.095 10.188 mp_alltoall_i22 720 14.1 5.889 9.861 5.889 9.861 pw_transfer 1559 11.6 0.088 0.103 9.696 9.774 density_rs2pw 129 9.7 0.006 0.007 8.122 9.709 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.467 9.549 wfi_extrapolate 11 7.9 0.001 0.001 8.401 8.401 fft_wrap_pw1pw2_140 527 13.2 1.576 1.607 8.118 8.213 rs_pw_transfer 1054 12.0 0.013 0.014 6.313 7.964 grid_integrate_task_list 129 12.3 7.532 7.912 7.532 7.912 multiply_cannon_metrocomm4 25290 15.6 0.080 0.091 2.782 6.905 mp_irecv_dv 76751 16.2 2.635 6.636 2.635 6.636 fft3d_ps 1301 14.7 2.860 2.946 6.359 6.404 calculate_dm_sparse 129 9.5 0.001 0.001 6.311 6.374 mp_alltoall_d11v 2429 14.1 5.399 6.344 5.399 6.344 grid_collocate_task_list 129 9.7 5.181 5.953 5.181 5.953 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.657 5.698 potential_pw2rs 129 12.3 0.023 0.024 5.509 5.526 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.745 4.820 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.564 4.566 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.464 4.547 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.455 4.517 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=213.210000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1087.636364, yerr=21.063854 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 5.820057E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 1944496 0.0% 0.0% 100.0% average stack size 0.0 0.0 3448.5 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.518301E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 238560 MPI messages size (bytes): total size 1.321104E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.537828E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 112800 59139686400 4194304 < size <= 16777216 104112 545846722560 16777216 < size 20064 716108490000 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8852 52. MP_Alltoall 9584 804353. MP_ISend 39716 2104723. MP_IRecv 39716 2103824. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3991 58359. MP_Allreduce 11055 1167. MP_Sync 86 MP_Alltoall 1700 18828162. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.133 177.049 177.049 qs_mol_dyn_low 1 2.0 0.003 0.003 176.473 176.488 qs_forces 11 3.9 0.004 0.004 176.356 176.359 qs_energies 11 4.9 0.001 0.001 168.619 168.628 scf_env_do_scf 11 5.9 0.001 0.001 151.065 151.068 velocity_verlet 10 3.0 0.003 0.003 115.751 115.755 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 114.321 114.322 qs_scf_new_mos 116 7.6 0.001 0.001 75.671 75.736 qs_scf_loop_do_ot 116 8.6 0.001 0.001 75.670 75.735 dbcsr_multiply_generic 2485 12.5 0.177 0.189 74.458 75.041 ot_scf_mini 116 9.6 0.003 0.004 71.267 71.316 multiply_cannon 2485 13.5 0.579 0.602 54.367 58.751 multiply_cannon_loop 2485 14.5 0.442 0.451 49.607 50.623 ot_mini 116 10.6 0.001 0.001 39.984 40.037 init_scf_loop 11 6.9 0.000 0.000 36.596 36.598 mp_waitall_1 124680 16.7 25.923 33.010 25.923 33.010 prepare_preconditioner 11 7.9 0.000 0.000 32.616 32.637 make_preconditioner 11 8.9 0.000 0.000 32.616 32.637 make_full_inverse_cholesky 11 9.9 0.016 0.028 30.538 30.838 rebuild_ks_matrix 127 8.3 0.001 0.001 29.973 30.074 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.973 30.074 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.102 27.191 multiply_cannon_multrec 9940 15.5 10.407 14.433 17.841 21.384 qs_ot_get_derivative 116 11.6 0.002 0.002 20.124 20.177 ot_diis_step 116 11.6 0.019 0.020 19.787 19.787 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.441 19.774 apply_single 127 13.6 0.001 0.001 19.441 19.774 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.123 19.156 make_m2s 4970 13.5 0.067 0.070 16.401 18.993 cp_fm_cholesky_invert 11 10.9 18.768 18.775 18.768 18.775 make_images 4970 14.5 2.275 2.781 16.095 18.679 qs_ot_get_p 127 10.4 0.001 0.001 18.433 18.524 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.497 15.532 calculate_rho_elec 127 8.7 0.256 0.266 15.496 15.532 sum_up_and_integrate 127 10.3 0.180 0.189 15.123 15.169 integrate_v_rspace 127 11.3 0.004 0.004 14.943 14.998 qs_ot_p2m_diag 82 11.4 0.489 0.495 14.608 14.628 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.449 13.451 make_images_data 4970 15.5 0.051 0.059 9.961 12.757 multiply_cannon_sync_h2d 9940 15.5 11.545 12.287 11.545 12.287 hybrid_alltoall_any 5155 16.4 0.814 3.589 9.754 11.887 init_scf_run 11 5.9 0.000 0.001 10.693 10.694 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.693 10.693 cp_fm_diag_elpa 82 13.4 0.000 0.000 10.398 10.411 cp_fm_diag_elpa_base 82 14.4 10.159 10.240 10.395 10.407 pw_transfer 1535 11.6 0.086 0.095 9.623 9.650 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.401 9.438 fft_wrap_pw1pw2_140 519 13.2 1.909 1.942 8.281 8.322 cp_fm_cholesky_decompose 22 10.9 8.160 8.266 8.160 8.266 grid_integrate_task_list 127 12.3 7.668 8.194 7.668 8.194 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.973 8.018 density_rs2pw 127 9.7 0.006 0.006 7.005 7.903 dbcsr_mm_accdrv_process 20590 16.1 2.780 3.706 7.065 7.797 wfi_extrapolate 11 7.9 0.001 0.001 7.680 7.680 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.499 7.454 mp_allgather_i34 2485 14.5 2.982 7.372 2.982 7.372 mp_alltoall_d11v 2401 14.1 5.203 6.792 5.203 6.792 calculate_dm_sparse 127 9.5 0.001 0.001 6.086 6.183 grid_collocate_task_list 127 9.7 5.427 6.115 5.427 6.115 fft3d_ps 1281 14.7 2.743 2.817 5.889 5.914 dbcsr_complete_redistribute 393 12.7 2.112 2.179 5.229 5.640 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.309 5.310 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.266 5.299 rs_pw_transfer 1038 11.9 0.012 0.013 4.261 5.198 potential_pw2rs 127 12.3 0.026 0.026 4.529 4.547 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.829 4.239 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.161 4.186 mp_irecv_dv 28618 15.9 1.794 4.163 1.794 4.163 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.579 3.906 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.769 3.780 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.735 3.769 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.619 3.701 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.365 3.684 rs_gather_matrices 127 12.3 0.857 0.975 2.463 3.633 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=177.049000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1397.363636, yerr=46.745486 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.233020E+12 0.0% 0.0% 100.0% flops max/rank 11.786061E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806383904 0.0% 0.0% 100.0% number of processed stacks 1980288 0.0% 0.0% 100.0% average stack size 0.0 0.0 3437.1 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 3.161371E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 101160 MPI messages size (bytes): total size 1.144970E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.318403E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45648 35433480192 4194304 < size <= 16777216 44720 382939955200 16777216 < size 10176 726592466352 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 58558. MP_Allreduce 11184 1500. MP_Sync 88 MP_Alltoall 1724 36993632. MP_SendRecv 1806 218624. MP_ISendRecv 1806 218624. MP_Wait 9876 MP_ISend 6456 1080169. MP_IRecv 6456 1080169. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.043 315.548 315.549 qs_mol_dyn_low 1 2.0 0.003 0.003 314.975 314.997 qs_forces 11 3.9 0.004 0.004 314.867 314.872 qs_energies 11 4.9 0.001 0.001 305.204 305.214 scf_env_do_scf 11 5.9 0.001 0.001 282.092 282.107 velocity_verlet 10 3.0 0.002 0.002 226.632 226.640 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 151.910 151.913 init_scf_loop 11 6.9 0.000 0.000 129.915 129.919 prepare_preconditioner 11 7.9 0.000 0.000 124.649 124.672 make_preconditioner 11 8.9 0.000 0.000 124.649 124.672 make_full_inverse_cholesky 11 9.9 0.035 0.039 100.457 121.793 qs_scf_new_mos 118 7.6 0.001 0.001 98.229 98.387 qs_scf_loop_do_ot 118 8.6 0.001 0.001 98.228 98.386 ot_scf_mini 118 9.6 0.004 0.004 93.274 93.404 dbcsr_multiply_generic 2529 12.6 0.210 0.222 86.142 86.749 cp_fm_upper_to_full 106 14.8 53.719 76.908 53.719 76.908 multiply_cannon 2529 13.6 0.706 0.765 60.647 61.553 multiply_cannon_loop 2529 14.6 0.478 0.487 56.890 58.343 ot_mini 118 10.6 0.001 0.001 46.421 46.561 dbcsr_complete_redistribute 397 12.7 3.979 4.011 30.153 43.980 copy_fm_to_dbcsr 210 11.7 0.001 0.001 26.612 40.436 rebuild_ks_matrix 129 8.3 0.001 0.001 40.316 40.403 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 40.316 40.402 transfer_fm_to_dbcsr 11 9.9 0.030 0.033 24.146 37.884 qs_ks_update_qs_env 129 7.6 0.001 0.001 37.124 37.214 cp_fm_cholesky_invert 11 10.9 36.569 36.575 36.569 36.575 mp_alltoall_i22 720 14.1 21.905 35.750 21.905 35.750 mp_waitall_1 104580 16.8 30.667 34.505 30.667 34.505 qs_ot_get_p 129 10.4 0.001 0.001 30.926 31.057 qs_ot_p2m_diag 84 11.4 0.889 0.895 26.547 26.568 qs_ot_get_derivative 118 11.6 0.002 0.002 25.157 25.285 cp_dbcsr_syevd 84 12.4 0.006 0.006 24.753 24.758 qs_rho_update_rho_low 129 7.7 0.001 0.001 21.921 21.955 calculate_rho_elec 129 8.7 0.484 0.484 21.920 21.954 multiply_cannon_metrocomm3 10116 15.6 0.024 0.026 20.382 21.672 make_m2s 5058 13.6 0.076 0.079 20.671 21.562 ot_diis_step 118 11.6 0.023 0.024 21.212 21.212 make_images 5058 14.6 3.790 4.023 20.187 21.082 cp_fm_diag_elpa 84 13.4 0.000 0.000 21.059 21.060 cp_fm_diag_elpa_base 84 14.4 16.533 18.093 21.054 21.055 sum_up_and_integrate 129 10.3 0.323 0.325 20.969 21.050 integrate_v_rspace 129 11.3 0.004 0.004 20.645 20.726 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.379 20.696 apply_single 129 13.6 0.001 0.001 20.379 20.695 multiply_cannon_multrec 10116 15.6 10.650 12.456 18.146 18.216 multiply_cannon_sync_h2d 10116 15.6 15.782 15.795 15.782 15.795 hybrid_alltoall_any 5245 16.5 1.308 3.050 11.456 13.356 make_images_data 5058 15.6 0.059 0.063 11.257 13.040 init_scf_run 11 5.9 0.000 0.001 12.917 12.918 scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.917 12.918 pw_transfer 1559 11.6 0.093 0.094 12.509 12.532 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 12.271 12.297 fft_wrap_pw1pw2_140 527 13.2 3.106 3.130 10.793 10.814 mp_alltoall_d11v 2429 14.1 9.514 10.729 9.514 10.729 cp_fm_cholesky_decompose 22 10.9 10.104 10.152 10.104 10.152 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.821 9.920 wfi_extrapolate 11 7.9 0.001 0.001 9.743 9.743 dbcsr_mm_accdrv_process 20934 16.1 3.815 5.713 7.252 9.158 density_rs2pw 129 9.7 0.005 0.005 8.955 9.120 grid_integrate_task_list 129 12.3 8.681 8.883 8.681 8.883 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 8.052 8.054 fft3d_ps 1301 14.7 2.867 2.884 7.295 7.335 calculate_dm_sparse 129 9.5 0.001 0.001 6.832 6.889 rs_scatter_matrices 140 9.7 3.760 4.731 6.431 6.650 grid_collocate_task_list 129 9.7 6.519 6.614 6.519 6.614 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.481 6.562 rs_gather_matrices 129 12.3 2.566 3.215 6.132 6.331 copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.254 6.313 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=315.549000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2871.818182, yerr=161.298040 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 1.259622E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 34656969. 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 0.023 0.041 85.114 85.116 qs_energies 1 2.0 0.000 0.000 84.608 84.615 ls_scf 1 3.0 0.000 0.000 83.707 83.714 dbcsr_multiply_generic 111 6.7 0.016 0.017 72.379 72.543 multiply_cannon 111 7.7 0.018 0.021 55.789 56.867 multiply_cannon_loop 111 8.7 0.213 0.229 52.383 53.889 ls_scf_main 1 4.0 0.000 0.000 52.504 52.504 density_matrix_trs4 2 5.0 0.002 0.003 46.975 47.084 ls_scf_init_scf 1 4.0 0.000 0.000 28.199 28.200 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.052 27.100 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.943 24.965 mp_waitall_1 11031 10.9 21.700 24.442 21.700 24.442 multiply_cannon_multrec 2664 9.7 8.224 8.990 15.584 17.302 multiply_cannon_sync_h2d 2664 9.7 14.046 16.290 14.046 16.290 make_m2s 222 7.7 0.009 0.012 13.024 13.585 make_images 222 8.7 0.101 0.112 13.002 13.563 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.151 11.213 make_images_data 222 9.7 0.005 0.006 7.552 8.139 hybrid_alltoall_any 227 10.6 0.219 1.851 6.479 8.012 dbcsr_mm_accdrv_process 4760 10.4 0.510 0.620 6.976 8.000 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.321 7.310 dbcsr_mm_accdrv_process_sort 4760 11.4 6.264 7.183 6.264 7.183 calculate_norms 4752 9.8 5.611 6.283 5.611 6.283 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.902 5.115 mp_sum_l 887 5.1 3.037 4.061 3.037 4.061 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.045 3.847 mp_irecv_dv 6231 10.9 2.029 3.813 2.029 3.813 arnoldi_extremal 4 6.8 0.000 0.000 3.474 3.499 arnoldi_normal_ev 4 7.8 0.001 0.002 3.474 3.499 make_images_sizes 222 9.7 0.000 0.000 0.771 3.377 mp_alltoall_i44 222 10.7 0.771 3.377 0.771 3.377 build_subspace 16 8.4 0.009 0.012 3.371 3.374 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.206 3.028 ls_scf_post 1 4.0 0.000 0.000 3.004 3.011 ls_scf_store_result 1 5.0 0.000 0.000 2.822 2.865 dbcsr_special_finalize 555 9.7 0.005 0.006 2.341 2.702 dbcsr_merge_single_wm 555 10.7 0.453 0.580 2.332 2.694 make_images_pack 222 9.7 2.210 2.636 2.212 2.638 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.395 2.629 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.372 2.455 dbcsr_sort_data 658 11.4 2.136 2.454 2.136 2.454 dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.449 2.064 2.451 buffer_matrices_ensure_size 222 8.7 1.749 2.088 1.749 2.088 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.799 1.801 rebuild_ks_matrix 3 7.3 0.000 0.000 1.790 1.791 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.790 1.791 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.116000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 2.099311E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.048 91.607 91.607 qs_energies 1 2.0 0.000 0.000 91.092 91.096 ls_scf 1 3.0 0.000 0.000 89.757 89.761 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.550 75.875 multiply_cannon 111 7.7 0.031 0.046 53.470 57.337 ls_scf_main 1 4.0 0.000 0.000 55.437 55.445 multiply_cannon_loop 111 8.7 0.117 0.125 50.181 53.269 density_matrix_trs4 2 5.0 0.002 0.003 49.669 49.883 ls_scf_init_scf 1 4.0 0.000 0.000 30.781 30.783 mp_waitall_1 9105 10.9 21.277 30.001 21.277 30.001 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.575 29.660 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.186 27.199 multiply_cannon_multrec 1332 9.7 13.275 16.660 22.543 27.033 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.814 20.694 make_m2s 222 7.7 0.008 0.009 15.365 16.109 make_images 222 8.7 1.584 1.951 15.335 16.080 dbcsr_mm_accdrv_process 4041 10.4 0.249 0.432 8.858 10.453 dbcsr_mm_accdrv_process_sort 4041 11.4 8.453 10.020 8.453 10.020 make_images_data 222 9.7 0.004 0.005 8.890 9.847 hybrid_alltoall_any 227 10.6 0.522 2.431 8.313 9.336 mp_sum_l 887 5.1 5.410 8.176 5.410 8.176 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.213 7.744 mp_irecv_dv 3311 11.0 3.193 7.674 3.193 7.674 calculate_norms 2376 9.8 6.000 6.805 6.000 6.805 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.184 6.650 multiply_cannon_sync_h2d 1332 9.7 4.816 6.334 4.816 6.334 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.016 5.195 arnoldi_extremal 4 6.8 0.000 0.000 4.744 4.762 arnoldi_normal_ev 4 7.8 0.001 0.005 4.744 4.762 build_subspace 16 8.4 0.014 0.021 4.490 4.493 ls_scf_post 1 4.0 0.000 0.000 3.538 3.543 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.185 3.416 ls_scf_store_result 1 5.0 0.000 0.000 3.221 3.361 dbcsr_matrix_vector_mult_local 304 10.0 2.770 3.253 2.772 3.255 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.670 2.740 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.209 2.566 make_images_pack 222 9.7 2.031 2.445 2.034 2.448 mp_allgather_i34 111 8.7 0.981 2.433 0.981 2.433 dbcsr_sort_data 436 11.2 1.801 2.055 1.801 2.055 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.884 1.886 rebuild_ks_matrix 3 7.3 0.000 0.000 1.871 1.873 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.871 1.873 dbcsr_data_new 4174 10.1 1.611 1.846 1.611 1.846 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.607000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1746.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 2.787049E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.113 95.242 95.243 qs_energies 1 2.0 0.000 0.000 94.452 94.460 ls_scf 1 3.0 0.000 0.001 92.994 93.002 dbcsr_multiply_generic 111 6.7 0.017 0.019 77.361 77.596 ls_scf_main 1 4.0 0.000 0.001 58.484 58.488 multiply_cannon 111 7.7 0.048 0.104 53.228 57.131 multiply_cannon_loop 111 8.7 0.101 0.108 49.668 53.507 density_matrix_trs4 2 5.0 0.002 0.005 52.388 52.621 mp_waitall_1 7281 11.0 24.323 34.222 24.323 34.222 ls_scf_init_scf 1 4.0 0.000 0.001 30.945 30.948 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.699 29.777 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.308 27.325 multiply_cannon_multrec 888 9.7 12.613 15.150 21.174 24.323 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.355 23.359 make_m2s 222 7.7 0.007 0.009 17.363 18.593 make_images 222 8.7 1.980 2.296 17.324 18.555 make_images_data 222 9.7 0.004 0.005 9.897 11.051 hybrid_alltoall_any 227 10.6 0.623 2.876 9.444 11.043 dbcsr_mm_accdrv_process 3754 10.4 0.251 0.412 8.083 9.274 dbcsr_mm_accdrv_process_sort 3754 11.4 7.714 8.862 7.714 8.862 mp_sum_l 887 5.1 5.210 8.457 5.210 8.457 multiply_cannon_sync_h2d 888 9.7 6.068 7.297 6.068 7.297 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.467 7.188 mp_irecv_dv 2335 11.1 2.452 7.148 2.452 7.148 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.690 6.627 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.015 6.570 arnoldi_extremal 4 6.8 0.000 0.000 5.291 5.313 arnoldi_normal_ev 4 7.8 0.001 0.005 5.291 5.313 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.009 5.211 build_subspace 16 8.4 0.014 0.020 4.973 4.981 calculate_norms 1584 9.8 4.264 4.599 4.264 4.599 mp_allgather_i34 111 8.7 1.387 3.904 1.387 3.904 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.510 3.836 dbcsr_matrix_vector_mult_local 304 10.0 3.037 3.619 3.039 3.621 ls_scf_post 1 4.0 0.000 0.002 3.565 3.576 ls_scf_store_result 1 5.0 0.000 0.000 3.319 3.387 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.888 3.020 make_images_sizes 222 9.7 0.000 0.000 1.175 2.292 mp_alltoall_i44 222 10.7 1.174 2.291 1.174 2.291 dbcsr_sort_data 325 11.1 1.842 2.205 1.842 2.205 make_images_pack 222 9.7 1.817 2.103 1.820 2.106 dbcsr_data_release 9322 10.9 1.334 1.968 1.334 1.968 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.944 1.946 rebuild_ks_matrix 3 7.3 0.000 0.000 1.925 1.927 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.925 1.927 dbcsr_finalize 304 7.8 0.027 0.032 1.626 1.906 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.243000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2199.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 3.434537E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.057 97.512 97.513 qs_energies 1 2.0 0.001 0.011 96.776 96.798 ls_scf 1 3.0 0.000 0.001 95.084 95.108 dbcsr_multiply_generic 111 6.7 0.018 0.022 78.709 78.996 ls_scf_main 1 4.0 0.000 0.002 59.109 59.110 multiply_cannon 111 7.7 0.044 0.086 51.710 56.031 density_matrix_trs4 2 5.0 0.002 0.004 52.910 53.082 multiply_cannon_loop 111 8.7 0.116 0.129 46.676 49.812 ls_scf_init_scf 1 4.0 0.000 0.001 32.707 32.710 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.453 31.535 mp_waitall_1 6369 11.0 22.698 29.048 22.698 29.048 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.986 29.007 multiply_cannon_multrec 1332 9.7 14.210 17.110 22.118 24.947 make_m2s 222 7.7 0.008 0.009 21.107 22.491 make_images 222 8.7 3.145 3.621 21.056 22.441 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.200 17.062 make_images_data 222 9.7 0.004 0.005 11.734 13.425 hybrid_alltoall_any 227 10.6 0.801 3.784 11.084 12.660 dbcsr_mm_accdrv_process 3641 10.4 0.211 0.406 7.547 9.098 dbcsr_mm_accdrv_process_sort 3641 11.4 7.174 8.680 7.174 8.680 mp_sum_l 887 5.1 4.279 8.526 4.279 8.526 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.284 6.809 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.092 5.961 multiply_cannon_sync_h2d 1332 9.7 5.505 5.911 5.505 5.911 mp_irecv_dv 3229 10.9 2.067 5.907 2.067 5.907 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.602 5.380 arnoldi_extremal 4 6.8 0.000 0.000 5.279 5.298 arnoldi_normal_ev 4 7.8 0.001 0.004 5.279 5.298 build_subspace 16 8.4 0.014 0.021 4.938 4.945 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.579 4.771 calculate_norms 2376 9.8 4.205 4.557 4.205 4.557 mp_allgather_i34 111 8.7 2.138 4.330 2.138 4.330 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.614 3.911 dbcsr_matrix_vector_mult_local 304 10.0 3.210 3.710 3.212 3.711 dbcsr_sort_data 658 11.4 3.080 3.356 3.080 3.356 ls_scf_post 1 4.0 0.000 0.001 3.268 3.292 dbcsr_special_finalize 555 9.7 0.006 0.007 2.807 3.139 dbcsr_merge_single_wm 555 10.7 0.534 0.652 2.798 3.130 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.039 3.106 ls_scf_store_result 1 5.0 0.000 0.000 2.990 3.069 dbcsr_data_release 10477 10.7 1.604 2.465 1.604 2.465 dbcsr_finalize 304 7.8 0.050 0.062 1.835 1.987 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.951 1.954 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.513000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2730.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 4.699877E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.048 0.062 99.340 99.341 qs_energies 1 2.0 0.000 0.000 98.513 98.518 ls_scf 1 3.0 0.000 0.000 96.561 96.566 dbcsr_multiply_generic 111 6.7 0.018 0.019 77.449 77.678 ls_scf_main 1 4.0 0.000 0.000 61.975 61.976 multiply_cannon 111 7.7 0.081 0.215 54.876 60.050 density_matrix_trs4 2 5.0 0.002 0.003 54.724 54.798 multiply_cannon_loop 111 8.7 0.069 0.079 50.256 52.331 mp_waitall_1 5436 11.0 25.801 31.661 25.801 31.661 ls_scf_init_scf 1 4.0 0.000 0.000 31.006 31.007 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.695 29.740 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.535 27.544 multiply_cannon_multrec 444 9.7 13.989 16.114 21.043 24.087 make_m2s 222 7.7 0.006 0.007 17.578 20.190 make_images 222 8.7 3.724 4.441 17.515 20.129 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.871 15.779 multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.945 14.633 make_images_data 222 9.7 0.003 0.004 9.789 12.320 hybrid_alltoall_any 227 10.6 0.794 3.779 9.514 12.049 multiply_cannon_sync_h2d 444 9.7 6.484 8.272 6.484 8.272 dbcsr_mm_accdrv_process 3003 10.4 0.163 0.335 6.758 7.881 dbcsr_mm_accdrv_process_sort 3003 11.4 6.445 7.540 6.445 7.540 mp_allgather_i34 111 8.7 2.830 7.079 2.830 7.079 arnoldi_extremal 4 6.8 0.000 0.000 6.222 6.232 arnoldi_normal_ev 4 7.8 0.001 0.004 6.222 6.232 build_subspace 16 8.4 0.015 0.019 5.831 5.847 mp_sum_l 887 5.1 3.052 5.592 3.052 5.592 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.592 4.717 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.340 4.514 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.111 4.286 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.711 4.261 mp_irecv_dv 1241 11.2 1.693 4.234 1.693 4.234 dbcsr_matrix_vector_mult_local 304 10.0 3.689 4.168 3.691 4.170 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.641 3.740 calculate_norms 792 9.8 3.560 3.710 3.560 3.710 ls_scf_post 1 4.0 0.000 0.000 3.580 3.585 ls_scf_store_result 1 5.0 0.000 0.000 3.353 3.403 make_images_sizes 222 9.7 0.000 0.000 1.125 3.365 mp_alltoall_i44 222 10.7 1.125 3.365 1.125 3.365 dbcsr_finalize 304 7.8 0.062 0.078 2.207 2.321 dbcsr_merge_all 275 8.9 0.476 0.537 2.055 2.154 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.104 2.106 rebuild_ks_matrix 3 7.3 0.000 0.000 2.070 2.072 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.070 2.072 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.341000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3742.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_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 8.766718E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.086 0.117 108.936 108.938 qs_energies 1 2.0 0.000 0.000 107.448 107.461 ls_scf 1 3.0 0.000 0.000 104.494 104.505 dbcsr_multiply_generic 111 6.7 0.024 0.027 77.335 77.446 ls_scf_main 1 4.0 0.000 0.000 66.245 66.246 density_matrix_trs4 2 5.0 0.002 0.003 56.848 56.917 multiply_cannon 111 7.7 0.176 0.294 49.818 51.687 multiply_cannon_loop 111 8.7 0.068 0.072 46.433 47.401 ls_scf_init_scf 1 4.0 0.000 0.000 34.565 34.566 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.963 32.974 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 30.115 30.133 mp_waitall_1 4527 11.1 22.085 25.694 22.085 25.694 make_m2s 222 7.7 0.007 0.007 23.873 24.752 make_images 222 8.7 4.591 4.959 23.764 24.640 multiply_cannon_multrec 444 9.7 17.888 18.521 22.509 23.160 hybrid_alltoall_any 227 10.6 1.666 3.650 12.844 15.723 make_images_data 222 9.7 0.003 0.004 13.042 15.388 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.473 11.109 multiply_cannon_sync_h2d 444 9.7 8.850 8.907 8.850 8.907 arnoldi_extremal 4 6.8 0.000 0.000 7.754 7.770 arnoldi_normal_ev 4 7.8 0.002 0.009 7.753 7.770 build_subspace 16 8.4 0.025 0.036 7.186 7.195 dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.608 5.803 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.108 5.383 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.251 5.346 dbcsr_matrix_vector_mult_local 304 10.0 4.979 5.277 4.981 5.279 dbcsr_mm_accdrv_process 1814 10.4 0.184 0.314 4.456 4.582 dbcsr_mm_accdrv_process_sort 1814 11.4 4.156 4.287 4.156 4.287 ls_scf_post 1 4.0 0.000 0.000 3.683 3.695 make_images_sizes 222 9.7 0.000 0.000 1.473 3.654 mp_alltoall_i44 222 10.7 1.473 3.654 1.473 3.654 ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.432 calculate_norms 792 9.8 3.240 3.275 3.240 3.275 dbcsr_finalize 304 7.8 0.082 0.090 3.097 3.176 mp_allgather_i34 111 8.7 1.004 3.148 1.004 3.148 dbcsr_merge_all 275 8.9 0.893 0.918 2.881 2.955 dbcsr_complete_redistribute 5 7.6 1.432 1.466 2.824 2.947 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.924 2.924 dbcsr_data_release 12724 10.6 2.334 2.847 2.334 2.847 matrix_ls_to_qs 2 6.0 0.000 0.000 2.462 2.581 dbcsr_sort_data 325 11.1 2.448 2.507 2.448 2.507 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.476 2.477 dbcsr_new_transposed 4 7.5 0.251 0.268 2.437 2.454 rebuild_ks_matrix 3 7.3 0.000 0.000 2.409 2.411 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.409 2.410 mp_alltoall_d11v 48 9.2 2.264 2.337 2.264 2.337 mp_sum_l 887 5.1 1.331 2.270 1.331 2.270 dbcsr_frobenius_norm 74 6.6 2.057 2.135 2.197 2.248 dbcsr_add_d 103 6.2 0.000 0.000 2.140 2.210 dbcsr_add_anytype 103 7.2 0.859 0.892 2.139 2.210 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.938000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6886.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/bd8365efd3eddc22f68c81605b30c6d4d18f45c0_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 589.856768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 1020795311. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.044 292.233 292.234 qs_mol_dyn_low 1 2.0 0.003 0.003 291.144 291.167 qs_forces 5 3.8 0.004 0.006 291.064 291.066 qs_energies 5 4.8 0.001 0.012 287.558 287.585 scf_env_do_scf 5 5.8 0.000 0.002 269.477 269.479 scf_env_do_scf_inner_loop 105 6.6 0.002 0.007 234.379 234.381 qs_scf_new_mos 105 7.6 0.000 0.001 184.172 184.349 qs_scf_loop_do_ot 105 8.6 0.001 0.001 184.172 184.349 ot_scf_mini 105 9.6 0.003 0.004 174.190 174.342 dbcsr_multiply_generic 1445 12.2 0.125 0.132 137.866 138.427 multiply_cannon 1445 13.2 0.279 0.291 116.713 119.009 velocity_verlet 4 3.0 0.004 0.014 118.724 118.726 multiply_cannon_loop 1445 14.2 2.392 2.531 114.026 115.795 qs_ot_get_p 112 10.4 0.001 0.001 82.241 82.579 qs_ot_p2m_diag 40 11.0 0.020 0.031 69.743 69.820 cp_dbcsr_syevd 40 12.0 0.002 0.003 66.348 66.352 ot_mini 105 10.6 0.001 0.001 61.431 61.559 cp_fm_syevd 40 13.0 0.000 0.001 59.973 60.125 cp_fm_redistribute_end 40 14.0 27.130 54.123 27.141 54.128 cp_fm_syevd_base 40 14.0 26.966 53.961 26.966 53.961 mp_waitall_1 488190 16.1 36.695 44.543 36.695 44.543 multiply_cannon_multrec 69360 15.2 31.543 36.847 39.303 44.419 qs_ot_get_derivative 55 11.6 0.001 0.001 39.720 39.857 init_scf_loop 7 6.6 0.000 0.000 35.046 35.048 multiply_cannon_sync_h2d 69360 15.2 30.476 34.607 30.476 34.607 multiply_cannon_metrocomm3 69360 15.2 0.192 0.204 25.263 34.351 rebuild_ks_matrix 110 8.4 0.000 0.000 32.847 33.017 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.022 32.847 33.016 qs_ks_update_qs_env 112 7.6 0.001 0.001 30.112 30.260 prepare_preconditioner 7 7.6 0.000 0.000 29.604 29.637 make_preconditioner 7 8.6 0.000 0.000 29.604 29.637 qs_rho_update_rho_low 110 7.6 0.001 0.001 24.223 24.601 calculate_rho_elec 110 8.6 0.030 0.033 24.222 24.600 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.091 23.332 apply_single 62 13.6 0.000 0.000 23.091 23.332 make_full_inverse_cholesky 7 9.6 0.000 0.000 20.986 21.056 ot_new_cg_direction 55 11.6 0.001 0.001 21.034 21.034 rs_pw_transfer 690 11.5 0.011 0.013 19.483 20.750 density_rs2pw 110 9.6 0.006 0.008 17.630 18.935 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.137 15.308 init_scf_run 5 5.8 0.000 0.001 15.230 15.231 scf_env_initial_rho_setup 5 6.8 0.001 0.002 15.230 15.231 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.334 14.457 cp_fm_cholesky_invert 7 10.6 14.061 14.080 14.061 14.080 pw_transfer 1645 12.4 0.085 0.113 13.459 13.796 fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.315 13.654 mp_sum_l 4764 12.2 12.173 13.110 12.173 13.110 calculate_dm_sparse 110 9.5 0.000 0.001 11.733 11.885 sum_up_and_integrate 60 10.3 0.028 0.031 11.655 11.675 integrate_v_rspace 60 11.3 0.001 0.002 11.627 11.648 check_diag 80 13.5 8.586 8.856 11.283 11.438 fft_wrap_pw1pw2_240 915 15.0 1.209 1.308 11.065 11.341 qs_vxc_create 110 10.4 0.002 0.004 11.010 11.070 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.631 10.696 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 10.060 10.077 acc_transpose_blocks 69360 15.2 0.362 0.383 9.330 9.847 calculate_first_density_matrix 1 7.0 0.000 0.001 9.672 9.697 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.524 9.577 fft3d_pb 915 16.0 2.388 2.713 9.101 9.515 make_m2s 2890 13.2 0.083 0.090 8.533 9.131 make_images 2890 14.2 0.246 0.265 8.422 9.017 dbcsr_mm_accdrv_process 154766 15.8 4.027 4.201 7.630 8.453 make_full_single_inverse 7 9.6 0.001 0.001 8.209 8.243 multiply_cannon_metrocomm1 69360 15.2 0.088 0.095 4.401 8.099 xc_rho_set_and_dset_create 110 12.4 0.077 0.098 7.616 7.869 acc_transpose_blocks_kernels 69360 16.2 0.849 0.898 7.397 7.853 rs_pw_transfer_RS2PW_30 110 11.6 1.594 1.686 7.098 7.773 potential_pw2rs 60 12.3 0.003 0.004 7.452 7.517 xc_vxc_pw_create 60 11.3 0.039 0.049 7.385 7.444 mp_sendrecv_dv 168740 12.6 7.071 7.236 7.071 7.236 jit_kernel_transpose 5 15.0 6.549 6.992 6.549 6.992 xc_pw_derive 510 13.4 0.006 0.007 6.671 6.737 mp_alltoall_z22v 2340 17.7 6.268 6.671 6.268 6.671 cp_fm_cholesky_decompose 14 10.2 6.323 6.330 6.323 6.330 mp_waitany 7680 13.5 4.502 5.879 4.502 5.879 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=292.234000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.600000, yerr=3.322650 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: bd8365efd3eddc22f68c81605b30c6d4d18f45c0 Summary: empty Status: OK