=== 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: a8a26f8278bbeb96205f3e3fad1c20f9da107a13 ################# 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 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (19.04.2023) # # \ 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=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/01 job id: 46687771 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/02 job id: 46687772 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/03 job id: 46687773 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/04 job id: 46687774 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/05 job id: 46687775 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/06 job id: 46687776 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/07 job id: 46687777 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/08 job id: 46687778 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/09 job id: 46687779 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/10 job id: 46687780 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/11 job id: 46687781 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/12 job id: 46687782 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/13 job id: 46687783 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/14 job id: 46687784 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/15 job id: 46687785 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/16 job id: 46687787 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/17 job id: 46687788 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/18 job id: 46687789 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/19 job id: 46687790 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/20 job id: 46687791 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/21 job id: 46687792 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/22 job id: 46687793 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/23 job id: 46687794 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/24 job id: 46687795 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/25 job id: 46687796 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/26 job id: 46687797 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/27 job id: 46687798 --- 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/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 0.036 133.124 133.124 farming_run 1 2.0 132.645 132.646 133.091 133.095 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.458856E+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 1103589. 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 0.027 114.793 114.793 qs_energies 1 2.0 0.000 0.000 114.594 114.597 mp2_main 1 3.0 0.000 0.000 112.518 112.521 mp2_gpw_main 1 4.0 0.019 0.025 111.504 111.507 mp2_ri_gpw_compute_in 1 5.0 0.171 0.172 92.667 93.026 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.397 55.757 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.167 41.715 47.048 get_2c_integrals 1 6.0 0.008 0.009 36.648 37.099 integrate_v_rspace 273 8.0 0.434 0.447 25.123 30.235 pw_transfer 6555 10.6 0.379 0.388 27.299 27.720 grid_integrate_task_list 273 9.0 20.939 26.542 20.939 26.542 fft_wrap_pw1pw2 5465 11.4 0.046 0.048 25.981 26.394 fft_wrap_pw1pw2_100 2178 12.4 1.158 1.207 23.506 23.931 compute_2c_integrals 1 7.0 0.002 0.002 19.100 19.101 rpa_ri_compute_en 1 5.0 0.019 0.023 18.729 18.907 compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.771 18.834 mp2_eri_2c_integrate_gpw 1 9.0 2.394 2.434 18.769 18.833 cp_fm_cholesky_decompose 12 8.2 17.487 17.917 17.487 17.917 cholesky_decomp 1 7.0 0.000 0.000 16.389 16.820 fft3d_s 5443 13.4 16.106 16.560 16.129 16.582 ao_to_mo_and_store_B_mult_1 272 7.0 10.853 15.566 10.853 15.566 calculate_wavefunction 272 8.0 5.404 5.558 12.518 13.146 rpa_num_int 1 6.0 0.000 0.000 10.625 10.626 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.615 10.621 calc_mat_Q 8 8.0 0.000 0.000 9.474 9.556 contract_S_to_Q 8 9.0 0.000 0.000 8.894 8.977 parallel_gemm_fm 14 9.1 0.000 0.000 8.484 8.576 parallel_gemm_fm_cosma 14 10.1 8.484 8.576 8.484 8.576 calc_potential_gpw 544 9.5 0.005 0.005 8.243 8.571 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.148 8.359 potential_pw2rs 545 10.0 0.108 0.110 7.628 8.282 create_integ_mat 1 6.0 0.021 0.028 7.649 7.650 collocate_single_gaussian 272 10.0 0.039 0.042 7.414 7.594 array2fm 1 7.0 0.000 0.000 6.708 7.117 pw_scatter_s 2720 13.7 4.450 4.632 4.450 4.632 pw_gather_s 2722 13.2 3.862 4.287 3.862 4.287 array2fm_buffer_send 1 8.0 2.962 3.173 2.962 3.173 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.507103, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2802.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.039 395.321 395.323 farming_run 1 2.0 394.657 394.665 395.283 395.286 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.223762E+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 743 386399. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.028 209.311 209.312 qs_energies 1 2.0 0.000 0.000 209.102 209.110 scf_env_do_scf 1 3.0 0.000 0.000 106.338 106.338 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.470 105.478 rebuild_ks_matrix 4 6.0 0.000 0.000 105.469 105.477 qs_ks_build_kohn_sham_matrix 4 7.0 0.056 0.064 105.469 105.477 hfx_ks_matrix 4 8.0 0.001 0.001 105.086 105.090 integrate_four_center 4 9.0 0.143 0.452 105.085 105.090 mp2_main 1 3.0 0.000 0.000 102.476 102.483 mp2_gpw_main 1 4.0 0.031 0.044 101.639 101.649 integrate_four_center_main 4 10.0 0.083 0.495 96.651 99.749 integrate_four_center_bin 266 11.0 96.567 99.731 96.567 99.731 init_scf_loop 1 4.0 0.000 0.000 92.064 92.064 mp2_ri_gpw_compute_in 1 5.0 0.064 0.066 74.942 75.981 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.539 55.578 mp2_eri_3c_integrate_gpw 91 7.0 0.142 0.160 42.248 47.057 integrate_v_rspace 95 8.0 0.398 0.567 28.634 33.265 pw_transfer 2240 10.6 0.145 0.170 29.971 30.395 ao_to_mo_and_store_B_mult_1 91 7.0 10.614 29.833 10.614 29.833 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.965 29.360 grid_integrate_task_list 95 9.0 23.928 28.780 23.928 28.780 mp2_ri_gpw_compute_en 1 5.0 0.055 0.062 26.552 28.302 fft_wrap_pw1pw2_100 730 12.4 1.296 1.487 26.670 27.118 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.919 24.866 24.876 get_2c_integrals 1 6.0 0.000 0.000 20.307 20.338 compute_2c_integrals 1 7.0 0.003 0.003 19.289 19.292 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.944 19.167 mp2_eri_2c_integrate_gpw 1 9.0 1.731 1.883 18.943 19.166 fft3d_s 1823 13.4 18.436 18.828 18.449 18.841 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.272 14.272 calculate_wavefunction 91 8.0 2.003 2.033 9.732 9.947 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.585 8.738 9.345 potential_pw2rs 186 10.0 0.034 0.035 8.631 9.302 local_gemm 172 8.0 8.180 8.778 8.180 8.778 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.296 8.688 mp2_ri_gpw_compute_en_comm 22 7.0 0.504 0.522 7.886 8.231 calc_potential_gpw 182 9.5 0.002 0.002 7.968 8.198 collocate_single_gaussian 91 10.0 0.017 0.021 7.913 8.160 mp2_ri_gpw_compute_en_ener 172 7.0 6.354 6.438 6.354 6.438 mp_sendrecv_dm3 2068 8.0 5.913 6.265 5.913 6.265 mp_sync 37 10.5 3.140 5.575 3.140 5.575 pw_gather_s 912 13.2 4.893 5.466 4.893 5.466 pw_scatter_s 910 13.7 3.948 4.195 3.948 4.195 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.635777, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1511.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 448.217088E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 614484. 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 0.033 0.115 52.059 52.064 qs_mol_dyn_low 1 2.0 0.004 0.006 51.674 51.695 qs_forces 11 3.9 0.002 0.003 51.590 51.591 qs_energies 11 4.9 0.001 0.002 50.111 50.121 scf_env_do_scf 11 5.9 0.000 0.001 44.069 44.069 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 42.074 42.075 dbcsr_multiply_generic 2286 12.5 0.090 0.095 32.035 32.483 qs_scf_new_mos 108 7.5 0.000 0.001 31.983 32.293 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.983 32.293 ot_scf_mini 108 9.5 0.002 0.002 30.411 30.590 multiply_cannon 2286 13.5 0.186 0.192 25.461 26.682 multiply_cannon_loop 2286 14.5 1.483 1.568 24.802 26.056 velocity_verlet 10 3.0 0.001 0.002 24.847 24.848 ot_mini 108 10.5 0.001 0.001 18.290 18.536 qs_ot_get_derivative 108 11.5 0.001 0.001 15.472 15.666 mp_waitall_1 245248 16.5 7.605 14.032 7.605 14.032 multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.510 12.543 multiply_cannon_multrec 54864 15.5 4.294 6.722 7.792 11.360 qs_ot_get_p 119 10.4 0.001 0.001 7.752 8.040 rebuild_ks_matrix 119 8.3 0.000 0.000 7.837 7.984 qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 7.837 7.984 multiply_cannon_sync_h2d 54864 15.5 6.049 7.405 6.049 7.405 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.885 7.013 mp_sum_l 7287 12.8 4.819 6.503 4.819 6.503 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.301 5.758 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.145 5.253 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.214 5.245 init_scf_run 11 5.9 0.000 0.001 4.838 4.838 scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.837 4.838 dbcsr_mm_accdrv_process 76910 16.1 1.164 1.840 3.419 4.801 sum_up_and_integrate 119 10.3 0.013 0.015 4.488 4.495 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.494 4.494 integrate_v_rspace 119 11.3 0.003 0.003 4.475 4.482 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.205 4.320 calculate_rho_elec 119 8.7 0.012 0.017 4.205 4.320 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.305 4.306 cp_fm_redistribute_end 50 14.0 2.200 4.282 2.207 4.286 cp_fm_diag_elpa_base 50 14.0 2.073 4.167 2.077 4.176 calculate_dm_sparse 119 9.5 0.000 0.001 2.895 3.073 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.868 3.051 apply_single 119 13.6 0.000 0.000 2.867 3.051 jit_kernel_multiply 13 15.8 2.191 2.870 2.191 2.870 rs_pw_transfer 974 11.9 0.013 0.014 2.682 2.864 calculate_first_density_matrix 1 7.0 0.001 0.001 2.684 2.690 ot_diis_step 108 11.5 0.006 0.006 2.627 2.627 multiply_cannon_metrocomm1 54864 15.5 0.053 0.059 1.478 2.595 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.357 2.360 density_rs2pw 119 9.7 0.004 0.005 2.151 2.355 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.174 2.243 acc_transpose_blocks 54864 15.5 0.236 0.257 1.777 2.238 grid_integrate_task_list 119 12.3 2.045 2.157 2.045 2.157 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.089 2.150 wfi_extrapolate 11 7.9 0.001 0.001 2.092 2.092 init_scf_loop 11 6.9 0.000 0.000 1.976 1.977 potential_pw2rs 119 12.3 0.004 0.005 1.803 1.811 pw_transfer 1439 11.6 0.053 0.057 1.653 1.717 mp_sum_d 4135 12.0 1.126 1.667 1.126 1.667 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.576 1.644 make_m2s 4572 13.5 0.053 0.055 1.505 1.550 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.477 1.500 make_images 4572 14.5 0.133 0.139 1.423 1.467 grid_collocate_task_list 119 9.7 1.386 1.458 1.386 1.458 mp_waitany 12084 13.8 1.247 1.448 1.247 1.448 mp_alltoall_d11v 2130 13.8 1.229 1.436 1.229 1.436 fft_wrap_pw1pw2_140 487 13.2 0.184 0.201 1.218 1.286 fft3d_ps 1201 14.6 0.365 0.469 1.219 1.280 acc_transpose_blocks_kernels 54864 16.5 0.248 0.386 0.793 1.074 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.064000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=427.363636, yerr=0.979121 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 486.830080E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 1103014. 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 0.015 0.031 38.726 38.727 qs_mol_dyn_low 1 2.0 0.003 0.003 38.522 38.530 qs_forces 11 3.9 0.002 0.003 38.429 38.430 qs_energies 11 4.9 0.003 0.004 36.674 36.677 scf_env_do_scf 11 5.9 0.000 0.001 31.648 31.648 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 29.212 29.212 dbcsr_multiply_generic 2286 12.5 0.099 0.101 21.150 21.508 qs_scf_new_mos 108 7.5 0.001 0.001 20.003 20.251 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.002 20.251 ot_scf_mini 108 9.5 0.002 0.003 19.114 19.291 velocity_verlet 10 3.0 0.004 0.010 18.141 18.154 multiply_cannon 2286 13.5 0.208 0.219 16.271 17.853 multiply_cannon_loop 2286 14.5 0.899 0.970 15.169 16.518 ot_mini 108 10.5 0.001 0.001 11.695 11.933 mp_waitall_1 200699 16.5 5.608 10.913 5.608 10.913 qs_ot_get_derivative 108 11.5 0.001 0.001 9.243 9.420 multiply_cannon_metrocomm3 27432 15.5 0.066 0.069 4.117 9.379 multiply_cannon_multrec 27432 15.5 1.981 4.587 5.853 8.655 rebuild_ks_matrix 119 8.3 0.000 0.000 7.272 7.411 qs_ks_build_kohn_sham_matrix 119 9.3 0.030 0.064 7.271 7.411 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.366 6.492 dbcsr_mm_accdrv_process 47894 16.0 3.030 4.921 3.802 5.624 qs_ot_get_p 119 10.4 0.001 0.001 4.549 4.778 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.534 4.381 sum_up_and_integrate 119 10.3 0.025 0.028 4.230 4.236 integrate_v_rspace 119 11.3 0.002 0.003 4.205 4.213 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.046 4.121 apply_single 119 13.6 0.000 0.000 3.046 4.120 mp_sum_l 7287 12.8 1.999 3.959 1.999 3.959 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.811 3.845 calculate_rho_elec 119 8.7 0.021 0.024 3.810 3.844 init_scf_run 11 5.9 0.000 0.002 3.795 3.795 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.795 3.795 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.120 3.139 rs_pw_transfer 974 11.9 0.010 0.011 2.581 3.055 multiply_cannon_sync_h2d 27432 15.5 2.188 2.831 2.188 2.831 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.687 2.688 make_m2s 4572 13.5 0.053 0.054 2.431 2.650 make_images 4572 14.5 0.200 0.236 2.344 2.561 density_rs2pw 119 9.7 0.004 0.004 2.085 2.547 init_scf_loop 11 6.9 0.000 0.000 2.415 2.415 ot_diis_step 108 11.5 0.010 0.011 2.404 2.405 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.358 2.358 cp_fm_redistribute_end 50 14.0 1.193 2.329 1.198 2.333 calculate_first_density_matrix 1 7.0 0.000 0.001 2.283 2.285 cp_fm_diag_elpa_base 50 14.0 1.101 2.237 1.131 2.280 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.103 2.195 calculate_dm_sparse 119 9.5 0.000 0.001 2.024 2.099 grid_integrate_task_list 119 12.3 1.885 1.974 1.885 1.974 pw_transfer 1439 11.6 0.066 0.070 1.901 1.934 potential_pw2rs 119 12.3 0.006 0.007 1.893 1.902 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.859 1.862 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.809 1.844 jit_kernel_multiply 9 16.2 0.720 1.747 0.720 1.747 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.666 1.706 make_images_data 4572 15.5 0.046 0.052 1.126 1.546 prepare_preconditioner 11 7.9 0.000 0.000 1.510 1.536 make_preconditioner 11 8.9 0.000 0.000 1.510 1.536 acc_transpose_blocks 27432 15.5 0.113 0.119 1.198 1.491 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.412 1.470 fft_wrap_pw1pw2_140 487 13.2 0.202 0.210 1.424 1.458 wfi_extrapolate 11 7.9 0.001 0.001 1.457 1.458 hybrid_alltoall_any 4725 16.4 0.051 0.111 0.973 1.446 grid_collocate_task_list 119 9.7 1.284 1.424 1.284 1.424 fft3d_ps 1201 14.6 0.516 0.571 1.359 1.385 mp_allgather_i34 2286 14.5 0.543 1.287 0.543 1.287 mp_alltoall_d11v 2130 13.8 1.172 1.265 1.172 1.265 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.241 1.248 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.155 1.203 mp_waitany 5720 13.7 0.554 1.062 0.554 1.062 mp_sum_d 4135 12.0 0.561 1.000 0.561 1.000 rs_pw_transfer_RS2PW_140 130 11.5 0.142 0.152 0.551 0.999 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.963 0.976 qs_energies_init_hamiltonians 11 5.9 0.005 0.012 0.929 0.930 acc_transpose_blocks_kernels 27432 16.5 0.183 0.272 0.655 0.859 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.727000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.000000, yerr=1.705606 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 517.906432E+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 63497. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607820. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.032 32.912 32.913 qs_mol_dyn_low 1 2.0 0.003 0.003 32.655 32.665 qs_forces 11 3.9 0.002 0.003 32.592 32.596 qs_energies 11 4.9 0.004 0.026 30.970 30.975 scf_env_do_scf 11 5.9 0.001 0.018 26.279 26.280 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.616 23.617 dbcsr_multiply_generic 2286 12.5 0.094 0.095 16.321 16.410 velocity_verlet 10 3.0 0.001 0.001 15.650 15.652 qs_scf_new_mos 108 7.5 0.001 0.001 15.156 15.178 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.155 15.177 ot_scf_mini 108 9.5 0.002 0.002 14.431 14.448 multiply_cannon 2286 13.5 0.196 0.201 12.971 13.780 multiply_cannon_loop 2286 14.5 0.632 0.665 12.158 13.014 ot_mini 108 10.5 0.001 0.001 8.774 8.794 qs_ot_get_derivative 108 11.5 0.001 0.001 7.262 7.281 multiply_cannon_multrec 18288 15.5 1.949 3.036 6.726 7.147 rebuild_ks_matrix 119 8.3 0.000 0.000 6.551 6.572 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.551 6.571 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.776 5.796 dbcsr_mm_accdrv_process 38222 16.0 3.795 5.351 4.693 5.480 sum_up_and_integrate 119 10.3 0.031 0.031 4.124 4.128 integrate_v_rspace 119 11.3 0.003 0.003 4.093 4.101 mp_waitall_1 158411 16.6 2.645 3.807 2.645 3.807 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.595 3.600 calculate_rho_elec 119 8.7 0.031 0.031 3.594 3.599 qs_ot_get_p 119 10.4 0.001 0.001 3.472 3.492 init_scf_run 11 5.9 0.000 0.001 3.462 3.462 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.461 3.462 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.714 3.335 init_scf_loop 11 6.9 0.000 0.000 2.626 2.627 rs_pw_transfer 974 11.9 0.010 0.010 2.367 2.603 multiply_cannon_metrocomm3 18288 15.5 0.043 0.045 1.385 2.443 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.380 2.385 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.043 2.367 apply_single 119 13.6 0.000 0.000 2.043 2.367 density_rs2pw 119 9.7 0.004 0.004 2.059 2.321 calculate_first_density_matrix 1 7.0 0.000 0.001 2.214 2.215 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.112 2.112 pw_transfer 1439 11.6 0.066 0.070 1.981 1.996 grid_integrate_task_list 119 12.3 1.857 1.978 1.857 1.978 make_m2s 4572 13.5 0.045 0.045 1.829 1.962 fft_wrap_pw1pw2 1201 12.6 0.008 0.009 1.887 1.904 make_images 4572 14.5 0.190 0.202 1.744 1.876 jit_kernel_multiply 10 16.0 0.845 1.864 0.845 1.864 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.829 1.840 cp_fm_diag_elpa_base 50 14.0 1.805 1.821 1.827 1.838 prepare_preconditioner 11 7.9 0.000 0.000 1.823 1.825 make_preconditioner 11 8.9 0.000 0.000 1.823 1.825 calculate_dm_sparse 119 9.5 0.000 0.000 1.808 1.818 potential_pw2rs 119 12.3 0.007 0.008 1.813 1.818 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.673 1.757 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.670 1.672 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.592 1.600 multiply_cannon_sync_h2d 18288 15.5 1.374 1.563 1.374 1.563 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.496 1.504 mp_sum_l 7287 12.8 1.137 1.498 1.137 1.498 fft_wrap_pw1pw2_140 487 13.2 0.253 0.260 1.475 1.491 ot_diis_step 108 11.5 0.011 0.011 1.488 1.488 grid_collocate_task_list 119 9.7 1.261 1.407 1.261 1.407 fft3d_ps 1201 14.6 0.530 0.545 1.374 1.392 acc_transpose_blocks 18288 15.5 0.078 0.081 1.235 1.259 wfi_extrapolate 11 7.9 0.001 0.001 1.197 1.197 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.179 1.185 make_images_data 4572 15.5 0.045 0.049 0.818 0.977 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.933 0.937 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.890 0.912 hybrid_alltoall_any 4725 16.4 0.055 0.114 0.700 0.884 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.845 0.847 mp_alltoall_d11v 2130 13.8 0.722 0.842 0.722 0.842 acc_transpose_blocks_kernels 18288 16.5 0.211 0.220 0.787 0.799 mp_waitany 9880 13.7 0.519 0.770 0.519 0.770 cp_fm_cholesky_invert 11 10.9 0.766 0.770 0.766 0.770 mp_alltoall_z22v 1201 16.6 0.691 0.766 0.691 0.766 rs_pw_transfer_RS2PW_140 130 11.5 0.122 0.133 0.515 0.757 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.649 0.745 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.913000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=492.636364, yerr=1.720081 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 551.596032E+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 63496. 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 0.018 0.056 34.915 34.919 qs_mol_dyn_low 1 2.0 0.003 0.004 34.613 34.622 qs_forces 11 3.9 0.003 0.004 34.552 34.555 qs_energies 11 4.9 0.002 0.004 32.812 32.819 scf_env_do_scf 11 5.9 0.001 0.001 27.844 27.847 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.478 24.480 dbcsr_multiply_generic 2286 12.5 0.097 0.102 17.806 17.925 velocity_verlet 10 3.0 0.001 0.001 17.637 17.640 qs_scf_new_mos 108 7.5 0.001 0.001 15.998 16.054 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.997 16.053 ot_scf_mini 108 9.5 0.002 0.003 15.071 15.119 multiply_cannon 2286 13.5 0.228 0.263 14.265 14.746 multiply_cannon_loop 2286 14.5 0.939 0.968 13.342 13.792 ot_mini 108 10.5 0.001 0.001 9.076 9.139 multiply_cannon_multrec 27432 15.5 2.336 2.990 8.580 8.964 dbcsr_mm_accdrv_process 47916 15.9 5.264 6.957 6.151 7.328 qs_ot_get_derivative 108 11.5 0.001 0.001 7.271 7.320 rebuild_ks_matrix 119 8.3 0.000 0.000 6.606 6.665 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.606 6.665 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.849 5.902 sum_up_and_integrate 119 10.3 0.035 0.038 3.854 3.864 integrate_v_rspace 119 11.3 0.003 0.004 3.818 3.829 init_scf_run 11 5.9 0.000 0.001 3.632 3.633 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.632 3.632 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.555 3.586 calculate_rho_elec 119 8.7 0.040 0.046 3.554 3.585 qs_ot_get_p 119 10.4 0.001 0.001 3.414 3.492 init_scf_loop 11 6.9 0.001 0.006 3.346 3.347 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.619 3.099 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.118 2.581 apply_single 119 13.6 0.000 0.000 2.118 2.581 prepare_preconditioner 11 7.9 0.000 0.000 2.498 2.506 make_preconditioner 11 8.9 0.000 0.001 2.498 2.506 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.107 2.434 calculate_first_density_matrix 1 7.0 0.001 0.001 2.266 2.268 make_m2s 4572 13.5 0.054 0.055 2.108 2.218 mp_waitall_1 137007 16.6 1.625 2.191 1.625 2.191 qs_ot_p2m_diag 50 11.0 0.016 0.023 2.168 2.177 rs_pw_transfer 974 11.9 0.009 0.010 1.976 2.163 density_rs2pw 119 9.7 0.004 0.004 1.915 2.111 make_images 4572 14.5 0.271 0.330 2.000 2.110 calculate_dm_sparse 119 9.5 0.000 0.000 2.020 2.077 pw_transfer 1439 11.6 0.066 0.071 1.978 2.014 grid_integrate_task_list 119 12.3 1.878 1.963 1.878 1.963 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.885 1.925 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.895 1.921 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.853 1.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.813 1.814 jit_kernel_multiply 10 15.9 0.826 1.814 0.826 1.814 ot_diis_step 108 11.5 0.012 0.012 1.764 1.764 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.625 1.643 fft_wrap_pw1pw2_140 487 13.2 0.289 0.301 1.559 1.600 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.584 1.593 cp_fm_diag_elpa_base 50 14.0 1.550 1.566 1.582 1.590 potential_pw2rs 119 12.3 0.009 0.010 1.536 1.540 mp_sum_l 7287 12.8 1.009 1.524 1.009 1.524 acc_transpose_blocks 27432 15.5 0.114 0.118 1.464 1.483 grid_collocate_task_list 119 9.7 1.261 1.398 1.261 1.398 fft3d_ps 1201 14.6 0.554 0.605 1.323 1.351 wfi_extrapolate 11 7.9 0.001 0.001 1.315 1.316 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.211 1.222 multiply_cannon_metrocomm3 27432 15.5 0.038 0.040 0.682 1.193 cp_fm_upper_to_full 72 14.2 0.813 1.158 0.813 1.158 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.082 1.103 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.083 1.086 multiply_cannon_sync_h2d 27432 15.5 0.989 1.060 0.989 1.060 dbcsr_complete_redistribute 329 12.2 0.123 0.146 0.774 1.050 mp_alltoall_d11v 2130 13.8 0.777 0.936 0.777 0.936 make_images_data 4572 15.5 0.045 0.049 0.816 0.931 hybrid_alltoall_any 4725 16.4 0.061 0.150 0.739 0.910 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.872 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.850 0.855 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.579 0.846 acc_transpose_blocks_kernels 27432 16.5 0.269 0.276 0.829 0.839 cp_fm_cholesky_invert 11 10.9 0.723 0.726 0.723 0.726 mp_alltoall_i22 627 13.8 0.426 0.722 0.426 0.722 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.919000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=522.181818, yerr=3.485507 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 597.078016E+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 63495. 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 0.020 0.033 27.866 27.866 qs_mol_dyn_low 1 2.0 0.003 0.003 27.599 27.607 qs_forces 11 3.9 0.013 0.015 27.525 27.527 qs_energies 11 4.9 0.005 0.006 25.769 25.780 scf_env_do_scf 11 5.9 0.001 0.002 21.064 21.064 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.625 18.626 velocity_verlet 10 3.0 0.001 0.001 14.320 14.323 dbcsr_multiply_generic 2286 12.5 0.090 0.094 11.898 11.961 qs_scf_new_mos 108 7.5 0.001 0.001 10.620 10.647 qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.619 10.646 ot_scf_mini 108 9.5 0.002 0.002 9.955 9.984 multiply_cannon 2286 13.5 0.228 0.235 9.456 9.897 multiply_cannon_loop 2286 14.5 0.329 0.341 8.557 8.727 rebuild_ks_matrix 119 8.3 0.000 0.000 6.024 6.044 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.023 6.044 multiply_cannon_multrec 9144 15.5 1.581 1.831 5.772 6.041 ot_mini 108 10.5 0.001 0.001 5.512 5.546 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.353 5.371 qs_ot_get_derivative 108 11.5 0.001 0.001 4.218 4.247 dbcsr_mm_accdrv_process 12550 15.8 3.143 3.786 4.090 4.165 sum_up_and_integrate 119 10.3 0.038 0.042 3.714 3.719 integrate_v_rspace 119 11.3 0.003 0.003 3.676 3.681 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.515 3.520 calculate_rho_elec 119 8.7 0.060 0.061 3.515 3.519 init_scf_run 11 5.9 0.000 0.001 3.253 3.253 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.252 3.252 qs_ot_get_p 119 10.4 0.001 0.001 2.679 2.720 init_scf_loop 11 6.9 0.000 0.000 2.418 2.420 calculate_first_density_matrix 1 7.0 0.000 0.001 2.130 2.132 pw_transfer 1439 11.6 0.067 0.069 2.042 2.053 grid_integrate_task_list 119 12.3 1.897 1.987 1.897 1.987 density_rs2pw 119 9.7 0.004 0.004 1.829 1.973 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.948 1.961 make_m2s 4572 13.5 0.035 0.036 1.693 1.848 mp_waitall_1 115863 16.7 1.358 1.841 1.358 1.841 rs_pw_transfer 974 11.9 0.008 0.009 1.672 1.800 jit_kernel_multiply 10 15.7 0.909 1.789 0.909 1.789 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.782 1.785 make_images 4572 14.5 0.267 0.302 1.604 1.757 calculate_dm_sparse 119 9.5 0.000 0.000 1.694 1.713 prepare_preconditioner 11 7.9 0.000 0.000 1.687 1.691 make_preconditioner 11 8.9 0.000 0.000 1.687 1.690 fft_wrap_pw1pw2_140 487 13.2 0.365 0.373 1.601 1.614 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.580 1.605 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.589 1.589 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.561 1.562 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.486 1.503 grid_collocate_task_list 119 9.7 1.307 1.425 1.307 1.425 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.408 1.415 potential_pw2rs 119 12.3 0.010 0.011 1.388 1.391 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.328 1.336 cp_fm_diag_elpa_base 50 14.0 1.301 1.317 1.326 1.334 fft3d_ps 1201 14.6 0.560 0.571 1.280 1.290 ot_diis_step 108 11.5 0.012 0.013 1.278 1.278 qs_energies_init_hamiltonians 11 5.9 0.006 0.008 1.235 1.238 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.156 1.177 apply_single 119 13.6 0.000 0.000 1.155 1.177 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.127 1.136 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.104 1.120 wfi_extrapolate 11 7.9 0.001 0.001 1.074 1.074 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.749 0.982 make_images_data 4572 15.5 0.039 0.042 0.796 0.974 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.869 0.919 acc_transpose_blocks 9144 15.5 0.039 0.040 0.897 0.905 cp_fm_cholesky_invert 11 10.9 0.848 0.850 0.848 0.850 mp_alltoall_d11v 2130 13.8 0.713 0.829 0.713 0.829 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.794 0.797 multiply_cannon_sync_h2d 9144 15.5 0.714 0.781 0.714 0.781 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.685 0.737 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.705 0.713 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.321 0.679 acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.654 0.657 mp_allgather_i34 2286 14.5 0.227 0.647 0.227 0.647 mp_alltoall_z22v 1201 16.6 0.595 0.629 0.595 0.629 mp_waitany 5200 13.7 0.456 0.576 0.456 0.576 qs_create_task_list 11 7.9 0.001 0.001 0.543 0.569 generate_qs_task_list 11 8.9 0.187 0.209 0.542 0.568 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.866000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=567.000000, yerr=4.552721 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 758.833152E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.035 42.075 42.075 qs_mol_dyn_low 1 2.0 0.003 0.005 41.773 41.781 qs_forces 11 3.9 0.014 0.015 41.509 41.510 qs_energies 11 4.9 0.002 0.002 39.478 39.480 scf_env_do_scf 11 5.9 0.001 0.001 33.655 33.655 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.759 25.761 velocity_verlet 10 3.0 0.001 0.001 23.679 23.710 dbcsr_multiply_generic 2286 12.5 0.109 0.110 17.533 17.655 qs_scf_new_mos 108 7.5 0.001 0.001 15.915 16.026 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.914 16.025 ot_scf_mini 108 9.5 0.002 0.002 14.841 14.954 multiply_cannon 2286 13.5 0.301 0.310 13.646 14.471 multiply_cannon_loop 2286 14.5 0.343 0.351 12.382 13.240 ot_mini 108 10.5 0.001 0.001 8.864 8.992 multiply_cannon_multrec 9144 15.5 3.457 4.997 8.544 8.667 init_scf_loop 11 6.9 0.000 0.000 7.868 7.872 rebuild_ks_matrix 119 8.3 0.000 0.000 7.376 7.536 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.375 7.535 qs_ot_get_derivative 108 11.5 0.001 0.001 6.809 6.921 prepare_preconditioner 11 7.9 0.000 0.000 6.889 6.904 make_preconditioner 11 8.9 0.000 0.000 6.889 6.904 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.647 6.792 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.432 6.784 dbcsr_mm_accdrv_process 12550 15.8 4.046 5.617 4.964 6.335 cp_fm_upper_to_full 72 14.2 3.207 4.607 3.207 4.607 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.333 4.387 calculate_rho_elec 119 8.7 0.119 0.122 4.332 4.386 sum_up_and_integrate 119 10.3 0.065 0.066 4.074 4.080 integrate_v_rspace 119 11.3 0.004 0.004 4.009 4.016 init_scf_run 11 5.9 0.000 0.001 3.781 3.781 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.781 3.781 qs_ot_get_p 119 10.4 0.001 0.001 3.238 3.381 mp_waitall_1 94719 16.7 2.425 3.381 2.425 3.381 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.463 2.882 dbcsr_complete_redistribute 329 12.2 0.289 0.293 1.989 2.844 pw_transfer 1439 11.6 0.069 0.070 2.664 2.669 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.565 2.570 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.520 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.205 2.486 apply_single 119 13.6 0.000 0.000 2.205 2.486 make_m2s 4572 13.5 0.038 0.038 2.252 2.428 mp_alltoall_i22 627 13.8 1.495 2.358 1.495 2.358 calculate_first_density_matrix 1 7.0 0.001 0.001 2.256 2.311 make_images 4572 14.5 0.353 0.384 2.131 2.307 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.452 2.280 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.400 2.253 calculate_dm_sparse 119 9.5 0.000 0.000 2.189 2.242 density_rs2pw 119 9.7 0.004 0.004 2.170 2.187 fft_wrap_pw1pw2_140 487 13.2 0.618 0.622 2.160 2.165 grid_integrate_task_list 119 12.3 2.119 2.133 2.119 2.133 ot_diis_step 108 11.5 0.014 0.014 2.030 2.030 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.962 1.963 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.932 1.933 mp_sum_l 7287 12.8 1.081 1.796 1.081 1.796 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.773 1.776 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.677 1.735 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.689 1.690 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.613 1.640 fft3d_ps 1201 14.6 0.594 0.604 1.580 1.584 grid_collocate_task_list 119 9.7 1.518 1.528 1.518 1.528 rs_pw_transfer 974 11.9 0.009 0.009 1.477 1.511 cp_fm_cholesky_invert 11 10.9 1.459 1.462 1.459 1.462 potential_pw2rs 119 12.3 0.014 0.014 1.404 1.406 wfi_extrapolate 11 7.9 0.001 0.001 1.404 1.404 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.402 1.402 jit_kernel_multiply 8 15.5 0.891 1.401 0.891 1.401 cp_fm_diag_elpa_base 50 14.0 1.253 1.307 1.400 1.400 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.108 1.372 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.263 1.316 make_images_data 4572 15.5 0.043 0.046 1.058 1.285 mp_alltoall_d11v 2130 13.8 1.131 1.193 1.131 1.193 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.130 1.148 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.110 1.123 multiply_cannon_sync_h2d 9144 15.5 1.041 1.045 1.041 1.045 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.986 1.016 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.941 0.956 qs_create_task_list 11 7.9 0.001 0.003 0.938 0.949 generate_qs_task_list 11 8.9 0.368 0.387 0.937 0.948 acc_transpose_blocks 9144 15.5 0.040 0.040 0.905 0.908 mp_alltoall_z22v 1201 16.6 0.850 0.862 0.850 0.862 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.075000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=712.272727, yerr=16.214981 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 496.513024E+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 66218. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 748145. 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 0.011 0.030 80.552 80.553 qs_mol_dyn_low 1 2.0 0.003 0.004 80.288 80.297 qs_forces 11 3.9 0.003 0.003 80.053 80.054 qs_energies 11 4.9 0.001 0.002 77.173 77.185 scf_env_do_scf 11 5.9 0.000 0.001 68.379 68.382 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 62.988 62.989 dbcsr_multiply_generic 2055 12.4 0.102 0.105 49.661 50.016 qs_scf_new_mos 99 7.5 0.001 0.001 45.615 45.750 qs_scf_loop_do_ot 99 8.5 0.001 0.001 45.615 45.749 ot_scf_mini 99 9.5 0.002 0.002 43.275 43.354 multiply_cannon 2055 13.4 0.183 0.188 41.787 42.876 multiply_cannon_loop 2055 14.4 1.515 1.552 40.869 41.984 velocity_verlet 10 3.0 0.001 0.002 41.907 41.910 ot_mini 99 10.5 0.001 0.001 25.532 25.627 qs_ot_get_derivative 99 11.5 0.001 0.001 18.861 18.941 multiply_cannon_multrec 49320 15.4 12.536 13.244 17.423 18.163 rebuild_ks_matrix 110 8.3 0.000 0.000 14.623 14.839 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.622 14.839 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.791 12.975 mp_waitall_1 220248 16.4 10.155 11.301 10.155 11.301 multiply_cannon_sync_h2d 49320 15.4 10.382 11.064 10.382 11.064 qs_ot_get_p 110 10.4 0.001 0.001 9.445 9.546 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.169 7.647 apply_single 110 13.6 0.000 0.001 7.169 7.647 multiply_cannon_metrocomm3 49320 15.4 0.079 0.084 6.179 7.569 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.000 7.553 sum_up_and_integrate 110 10.3 0.037 0.044 7.165 7.182 integrate_v_rspace 110 11.3 0.003 0.004 7.127 7.154 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.603 6.763 calculate_rho_elec 110 8.6 0.022 0.026 6.602 6.763 init_scf_run 11 5.9 0.000 0.001 6.726 6.726 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.726 6.726 ot_diis_step 99 11.5 0.005 0.005 6.534 6.534 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.469 6.496 cp_dbcsr_syevd 48 12.0 0.003 0.003 5.658 5.659 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.489 5.542 init_scf_loop 11 6.9 0.000 0.000 5.366 5.366 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.110 5.141 cp_fm_diag_elpa_base 48 14.0 5.098 5.129 5.108 5.140 dbcsr_mm_accdrv_process 87628 16.1 1.929 1.994 4.761 5.028 rs_pw_transfer 902 11.9 0.012 0.014 3.670 4.422 mp_sum_l 6594 12.7 3.611 4.335 3.611 4.335 density_rs2pw 110 9.6 0.004 0.005 3.344 4.136 wfi_extrapolate 11 7.9 0.001 0.001 4.037 4.037 make_m2s 4110 13.4 0.060 0.064 3.807 3.909 make_images 4110 14.4 0.177 0.190 3.711 3.819 calculate_dm_sparse 110 9.5 0.001 0.001 3.705 3.816 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.547 3.551 grid_integrate_task_list 110 12.3 3.348 3.497 3.348 3.497 multiply_cannon_metrocomm1 49320 15.4 0.061 0.064 2.192 3.259 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.193 3.252 prepare_preconditioner 11 7.9 0.000 0.000 3.193 3.211 make_preconditioner 11 8.9 0.000 0.000 3.193 3.211 pw_transfer 1331 11.6 0.056 0.065 3.056 3.130 qs_ot_get_orbitals 99 10.5 0.001 0.001 3.054 3.107 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 2.967 3.043 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.978 3.022 mp_waitany 14300 13.8 1.879 2.646 1.879 2.646 fft_wrap_pw1pw2_140 451 13.1 0.452 0.498 2.540 2.629 mp_alltoall_d11v 2046 13.8 2.026 2.627 2.026 2.627 calculate_first_density_matrix 1 7.0 0.001 0.002 2.598 2.603 potential_pw2rs 110 12.3 0.006 0.007 2.571 2.587 jit_kernel_multiply 13 15.9 2.554 2.568 2.554 2.568 grid_collocate_task_list 110 9.6 2.178 2.405 2.178 2.405 fft3d_ps 1111 14.6 0.779 0.863 2.161 2.205 acc_transpose_blocks 49320 15.4 0.216 0.224 2.075 2.149 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.961 1.992 make_images_data 4110 15.4 0.044 0.047 1.767 1.926 hybrid_alltoall_any 4261 16.3 0.083 0.481 1.539 1.797 cp_fm_cholesky_invert 11 10.9 1.731 1.737 1.731 1.737 rs_gather_matrices 110 12.3 0.161 0.179 1.111 1.724 mp_sum_d 3889 11.9 1.218 1.720 1.218 1.720 rs_pw_transfer_RS2PW_140 121 11.5 0.171 0.179 0.964 1.707 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.639 1.668 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.553000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=471.909091, yerr=2.234219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 587.001856E+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 66437. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 1675121. 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 0.040 69.034 69.034 qs_mol_dyn_low 1 2.0 0.003 0.005 68.705 68.715 qs_forces 11 3.9 0.004 0.011 68.631 68.632 qs_energies 11 4.9 0.002 0.012 65.246 65.249 scf_env_do_scf 11 5.9 0.001 0.001 56.640 56.644 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.099 49.100 dbcsr_multiply_generic 2055 12.4 0.113 0.118 37.354 37.482 velocity_verlet 10 3.0 0.001 0.003 36.070 36.073 qs_scf_new_mos 99 7.5 0.001 0.001 32.658 32.813 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.658 32.813 multiply_cannon 2055 13.4 0.221 0.247 30.884 31.993 ot_scf_mini 99 9.5 0.003 0.003 31.015 31.154 multiply_cannon_loop 2055 14.4 0.917 0.942 29.608 30.741 ot_mini 99 10.5 0.001 0.001 18.040 18.193 multiply_cannon_multrec 24660 15.4 7.658 9.659 13.834 16.021 rebuild_ks_matrix 110 8.3 0.000 0.000 13.902 14.090 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.017 13.902 14.090 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.217 12.384 qs_ot_get_derivative 99 11.5 0.001 0.001 12.191 12.333 mp_waitall_1 176588 16.5 7.521 10.610 7.521 10.610 multiply_cannon_sync_h2d 24660 15.4 7.003 8.172 7.003 8.172 multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.105 7.875 init_scf_loop 11 6.9 0.002 0.012 7.507 7.507 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.585 7.289 apply_single 110 13.6 0.000 0.001 6.584 7.289 sum_up_and_integrate 110 10.3 0.053 0.060 6.756 6.770 integrate_v_rspace 110 11.3 0.003 0.003 6.703 6.716 qs_ot_get_p 110 10.4 0.001 0.001 6.390 6.551 dbcsr_mm_accdrv_process 52282 16.1 4.544 5.429 6.014 6.370 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.235 6.243 calculate_rho_elec 110 8.6 0.040 0.048 6.235 6.243 init_scf_run 11 5.9 0.000 0.001 6.112 6.112 scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.111 6.112 ot_diis_step 99 11.5 0.010 0.010 5.802 5.803 prepare_preconditioner 11 7.9 0.000 0.000 5.473 5.492 make_preconditioner 11 8.9 0.000 0.000 5.473 5.492 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.603 5.334 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.059 5.214 make_m2s 4110 13.4 0.057 0.059 4.111 4.584 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.559 4.579 make_images 4110 14.4 0.399 0.444 4.006 4.476 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.135 4.135 density_rs2pw 110 9.6 0.005 0.005 3.279 3.872 pw_transfer 1331 11.6 0.067 0.077 3.630 3.767 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.522 3.660 rs_pw_transfer 902 11.9 0.012 0.015 3.008 3.637 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.578 3.593 cp_fm_diag_elpa_base 48 14.0 3.530 3.560 3.575 3.592 wfi_extrapolate 11 7.9 0.001 0.001 3.492 3.492 grid_integrate_task_list 110 12.3 3.253 3.440 3.253 3.440 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.204 3.206 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.117 3.196 fft_wrap_pw1pw2_140 451 13.1 0.525 0.541 3.018 3.155 calculate_dm_sparse 110 9.5 0.001 0.001 2.945 2.974 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.882 2.939 make_images_data 4110 15.4 0.048 0.051 2.337 2.829 hybrid_alltoall_any 4261 16.3 0.102 0.440 2.062 2.777 fft3d_ps 1111 14.6 1.105 1.334 2.489 2.646 grid_collocate_task_list 110 9.6 2.123 2.560 2.123 2.560 cp_fm_cholesky_invert 11 10.9 2.526 2.533 2.526 2.533 calculate_first_density_matrix 1 7.0 0.001 0.002 2.518 2.521 mp_sum_l 6594 12.7 1.740 2.431 1.740 2.431 potential_pw2rs 110 12.3 0.008 0.009 2.414 2.429 mp_alltoall_d11v 2046 13.8 1.792 2.231 1.792 2.231 jit_kernel_multiply 11 16.2 1.123 2.077 1.123 2.077 qs_energies_init_hamiltonians 11 5.9 0.006 0.026 1.967 1.968 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.928 1.951 mp_waitany 10164 13.8 1.284 1.921 1.284 1.921 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.854 1.873 multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.792 1.856 mp_irecv_dv 57340 16.2 0.665 1.730 0.665 1.730 rs_pw_transfer_RS2PW_140 121 11.5 0.211 0.224 1.029 1.665 mp_allgather_i34 2055 14.4 0.603 1.649 0.603 1.649 acc_transpose_blocks 24660 15.4 0.115 0.118 1.537 1.562 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.533 1.543 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.479 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.034000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=552.363636, yerr=7.214540 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 656.932864E+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 66428. 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 0.022 0.068 59.828 59.829 qs_mol_dyn_low 1 2.0 0.003 0.004 59.434 59.443 qs_forces 11 3.9 0.003 0.003 59.365 59.367 qs_energies 11 4.9 0.002 0.006 56.127 56.131 scf_env_do_scf 11 5.9 0.001 0.001 48.171 48.171 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.672 39.673 velocity_verlet 10 3.0 0.001 0.001 32.451 32.453 dbcsr_multiply_generic 2055 12.4 0.104 0.109 28.047 28.309 qs_scf_new_mos 99 7.5 0.001 0.001 24.482 24.586 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.482 24.585 ot_scf_mini 99 9.5 0.002 0.003 23.276 23.398 multiply_cannon 2055 13.4 0.213 0.223 21.917 23.173 multiply_cannon_loop 2055 14.4 0.615 0.634 20.769 21.788 ot_mini 99 10.5 0.001 0.001 13.321 13.443 rebuild_ks_matrix 110 8.3 0.000 0.000 12.495 12.617 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.494 12.616 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.977 11.088 multiply_cannon_multrec 16440 15.4 3.928 5.039 9.640 10.723 mp_waitall_1 139946 16.5 6.821 9.839 6.821 9.839 qs_ot_get_derivative 99 11.5 0.001 0.001 8.918 9.039 init_scf_loop 11 6.9 0.001 0.005 8.465 8.467 multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.280 7.153 prepare_preconditioner 11 7.9 0.000 0.000 6.678 6.699 make_preconditioner 11 8.9 0.000 0.001 6.678 6.699 sum_up_and_integrate 110 10.3 0.062 0.062 6.667 6.681 integrate_v_rspace 110 11.3 0.003 0.003 6.605 6.620 make_full_inverse_cholesky 11 9.9 0.007 0.053 6.003 6.376 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.063 6.072 calculate_rho_elec 110 8.6 0.059 0.059 6.063 6.072 dbcsr_mm_accdrv_process 34862 16.1 4.521 5.270 5.565 5.720 init_scf_run 11 5.9 0.000 0.001 5.534 5.534 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.534 5.534 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.931 5.371 apply_single 110 13.6 0.000 0.000 4.931 5.371 qs_ot_get_p 110 10.4 0.001 0.002 5.180 5.316 make_m2s 4110 13.4 0.050 0.051 4.068 4.428 ot_diis_step 99 11.5 0.011 0.011 4.376 4.376 multiply_cannon_sync_h2d 16440 15.4 3.650 4.319 3.650 4.319 density_rs2pw 110 9.6 0.005 0.005 3.093 4.319 make_images 4110 14.4 0.391 0.506 3.956 4.315 rs_pw_transfer 902 11.9 0.011 0.012 2.657 3.868 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.058 3.695 pw_transfer 1331 11.6 0.067 0.080 3.654 3.661 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.629 3.633 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.545 3.557 grid_integrate_task_list 110 12.3 3.263 3.522 3.263 3.522 cp_dbcsr_syevd 48 12.0 0.003 0.005 3.301 3.301 fft_wrap_pw1pw2_140 451 13.1 0.643 0.657 3.076 3.090 wfi_extrapolate 11 7.9 0.001 0.002 2.946 2.946 make_images_data 4110 15.4 0.044 0.048 2.350 2.810 hybrid_alltoall_any 4261 16.3 0.106 0.376 2.135 2.803 cp_fm_diag_elpa 48 13.0 0.000 0.001 2.775 2.785 cp_fm_diag_elpa_base 48 14.0 2.708 2.737 2.772 2.782 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.749 2.751 cp_fm_cholesky_invert 11 10.9 2.551 2.557 2.551 2.557 grid_collocate_task_list 110 9.6 2.143 2.537 2.143 2.537 calculate_dm_sparse 110 9.5 0.001 0.001 2.496 2.527 calculate_first_density_matrix 1 7.0 0.001 0.002 2.497 2.498 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.419 2.470 mp_waitany 17072 13.8 1.187 2.462 1.187 2.462 multiply_cannon_metrocomm4 14385 15.4 0.045 0.049 0.882 2.441 fft3d_ps 1111 14.6 1.089 1.100 2.361 2.372 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.294 2.363 mp_irecv_dv 48980 15.7 0.812 2.311 0.812 2.311 potential_pw2rs 110 12.3 0.011 0.011 2.261 2.267 mp_alltoall_d11v 2046 13.8 1.839 2.195 1.839 2.195 rs_pw_transfer_RS2PW_140 121 11.5 0.177 0.183 0.912 2.118 mp_sum_l 6594 12.7 1.463 2.028 1.463 2.028 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.989 1.991 dbcsr_complete_redistribute 325 12.2 0.328 0.372 1.455 1.916 jit_kernel_multiply 10 16.3 0.663 1.889 0.663 1.889 cp_fm_upper_to_full 70 14.2 1.414 1.798 1.414 1.798 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.716 1.732 cp_fm_cholesky_decompose 22 10.9 1.519 1.534 1.519 1.534 mp_allgather_i34 2055 14.4 0.469 1.485 0.469 1.485 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.470 1.482 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.362 1.471 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.983 1.443 rs_gather_matrices 110 12.3 0.235 0.262 1.003 1.364 acc_transpose_blocks 16440 15.4 0.076 0.081 1.222 1.237 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.230 1.235 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.829000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=623.000000, yerr=6.755469 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 728.514560E+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 66426. 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 0.028 0.035 64.794 64.795 qs_mol_dyn_low 1 2.0 0.003 0.003 64.502 64.511 qs_forces 11 3.9 0.003 0.003 64.429 64.430 qs_energies 11 4.9 0.001 0.003 60.971 60.976 scf_env_do_scf 11 5.9 0.001 0.001 52.722 52.724 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.231 41.232 velocity_verlet 10 3.0 0.001 0.002 36.756 36.758 dbcsr_multiply_generic 2055 12.4 0.112 0.117 29.221 29.427 qs_scf_new_mos 99 7.5 0.001 0.001 26.053 26.174 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.052 26.174 ot_scf_mini 99 9.5 0.003 0.004 24.444 24.560 multiply_cannon 2055 13.4 0.244 0.262 22.241 23.382 multiply_cannon_loop 2055 14.4 0.883 0.899 20.900 21.438 ot_mini 99 10.5 0.001 0.001 13.853 13.988 multiply_cannon_multrec 24660 15.4 4.230 6.788 12.632 13.840 rebuild_ks_matrix 110 8.3 0.000 0.000 12.346 12.458 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.030 12.345 12.458 init_scf_loop 11 6.9 0.001 0.006 11.452 11.453 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.870 10.968 qs_ot_get_derivative 99 11.5 0.001 0.001 9.716 9.834 prepare_preconditioner 11 7.9 0.000 0.000 9.700 9.717 make_preconditioner 11 8.9 0.002 0.020 9.700 9.717 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.925 9.394 dbcsr_mm_accdrv_process 52304 16.0 6.861 8.435 8.254 9.175 sum_up_and_integrate 110 10.3 0.068 0.072 6.647 6.663 integrate_v_rspace 110 11.3 0.003 0.003 6.579 6.593 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.164 6.173 calculate_rho_elec 110 8.6 0.078 0.082 6.163 6.173 mp_waitall_1 121746 16.5 4.219 6.137 4.219 6.137 qs_ot_get_p 110 10.4 0.001 0.001 5.594 5.747 make_m2s 4110 13.4 0.059 0.060 5.393 5.695 make_images 4110 14.4 0.578 0.706 5.254 5.552 init_scf_run 11 5.9 0.000 0.001 5.511 5.512 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.511 5.512 cp_fm_upper_to_full 70 14.2 3.346 4.855 3.346 4.855 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.014 4.102 apply_single 110 13.6 0.000 0.000 4.013 4.102 ot_diis_step 99 11.5 0.011 0.011 4.098 4.098 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.846 3.861 dbcsr_complete_redistribute 325 12.2 0.420 0.463 2.620 3.756 pw_transfer 1331 11.6 0.066 0.076 3.717 3.748 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.610 3.645 grid_integrate_task_list 110 12.3 3.387 3.557 3.387 3.557 density_rs2pw 110 9.6 0.004 0.005 3.011 3.530 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.375 3.375 multiply_cannon_sync_h2d 24660 15.4 3.203 3.325 3.203 3.325 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.223 3.283 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.106 3.230 fft_wrap_pw1pw2_140 451 13.1 0.671 0.696 3.103 3.137 multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.334 3.131 make_images_data 4110 15.4 0.047 0.050 2.766 3.096 qs_ot_get_derivative_diag 47 12.0 0.001 0.002 2.982 3.048 hybrid_alltoall_any 4261 16.3 0.120 0.456 2.309 3.044 wfi_extrapolate 11 7.9 0.001 0.001 2.982 2.982 calculate_dm_sparse 110 9.5 0.001 0.001 2.892 2.920 rs_pw_transfer 902 11.9 0.011 0.011 2.380 2.902 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.762 2.871 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.845 2.856 cp_fm_diag_elpa_base 48 14.0 2.695 2.755 2.842 2.854 mp_alltoall_i22 605 13.7 1.651 2.823 1.651 2.823 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.818 2.820 cp_fm_cholesky_invert 11 10.9 2.565 2.572 2.565 2.572 grid_collocate_task_list 110 9.6 2.243 2.518 2.243 2.518 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.462 2.494 calculate_first_density_matrix 1 7.0 0.000 0.001 2.432 2.434 fft3d_ps 1111 14.6 1.083 1.112 2.367 2.383 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 2.253 2.255 jit_kernel_multiply 12 15.7 1.062 2.195 1.062 2.195 potential_pw2rs 110 12.3 0.013 0.013 2.156 2.164 mp_alltoall_d11v 2046 13.8 1.729 2.019 1.729 2.019 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.723 1.736 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.674 1.711 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.694 cp_fm_cholesky_decompose 22 10.9 1.607 1.666 1.607 1.666 mp_waitany 13376 13.8 1.073 1.564 1.073 1.564 multiply_cannon_metrocomm4 20550 15.4 0.059 0.062 0.824 1.558 acc_transpose_blocks 24660 15.4 0.107 0.109 1.518 1.554 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.517 1.532 mp_irecv_dv 62702 16.1 0.725 1.482 0.725 1.482 mp_sum_l 6594 12.7 0.899 1.448 0.899 1.448 mp_allgather_i34 2055 14.4 0.433 1.363 0.433 1.363 rs_pw_transfer_RS2PW_140 121 11.5 0.170 0.176 0.831 1.361 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.204 1.319 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.795000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=689.272727, yerr=9.658636 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 828.448768E+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 66424. 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 0.014 0.031 54.936 54.937 qs_mol_dyn_low 1 2.0 0.003 0.003 54.688 54.697 qs_forces 11 3.9 0.003 0.004 54.571 54.575 qs_energies 11 4.9 0.001 0.001 50.839 50.847 scf_env_do_scf 11 5.9 0.000 0.001 42.629 42.630 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 34.990 34.991 velocity_verlet 10 3.0 0.001 0.001 31.114 31.120 dbcsr_multiply_generic 2055 12.4 0.110 0.114 22.546 22.672 qs_scf_new_mos 99 7.5 0.001 0.001 19.831 19.865 qs_scf_loop_do_ot 99 8.5 0.001 0.001 19.831 19.865 ot_scf_mini 99 9.5 0.002 0.002 18.591 18.605 multiply_cannon 2055 13.4 0.244 0.263 17.173 18.558 multiply_cannon_loop 2055 14.4 0.320 0.334 15.846 16.144 rebuild_ks_matrix 110 8.3 0.000 0.000 12.039 12.064 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.039 12.064 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.656 10.677 ot_mini 99 10.5 0.001 0.001 10.206 10.219 multiply_cannon_multrec 8220 15.4 3.228 4.436 7.424 8.343 init_scf_loop 11 6.9 0.000 0.000 7.591 7.592 mp_waitall_1 103326 16.6 5.902 7.363 5.902 7.363 sum_up_and_integrate 110 10.3 0.080 0.082 6.639 6.651 integrate_v_rspace 110 11.3 0.003 0.003 6.559 6.572 qs_ot_get_derivative 99 11.5 0.001 0.001 6.445 6.460 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.324 6.336 calculate_rho_elec 110 8.6 0.115 0.116 6.323 6.336 prepare_preconditioner 11 7.9 0.000 0.000 5.932 5.934 make_preconditioner 11 8.9 0.000 0.000 5.932 5.934 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.505 5.584 init_scf_run 11 5.9 0.000 0.002 5.054 5.054 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.053 5.053 dbcsr_mm_accdrv_process 17442 15.9 2.775 3.902 4.067 4.960 qs_ot_get_p 110 10.4 0.001 0.001 4.489 4.512 make_m2s 4110 13.4 0.039 0.040 4.148 4.425 multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.010 4.352 make_images 4110 14.4 0.640 0.700 4.020 4.298 pw_transfer 1331 11.6 0.067 0.073 3.918 3.932 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.809 3.826 ot_diis_step 99 11.5 0.012 0.012 3.741 3.741 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.655 3.682 apply_single 110 13.6 0.000 0.000 3.655 3.682 grid_integrate_task_list 110 12.3 3.468 3.654 3.468 3.654 density_rs2pw 110 9.6 0.004 0.005 3.003 3.386 fft_wrap_pw1pw2_140 451 13.1 0.838 0.849 3.295 3.314 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.193 3.196 multiply_cannon_sync_h2d 8220 15.4 2.918 3.006 2.918 3.006 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.900 2.900 cp_fm_cholesky_invert 11 10.9 2.839 2.842 2.839 2.842 hybrid_alltoall_any 4261 16.3 0.201 0.869 2.306 2.773 make_images_data 4110 15.4 0.039 0.043 2.367 2.770 wfi_extrapolate 11 7.9 0.001 0.001 2.728 2.729 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.698 2.703 grid_collocate_task_list 110 9.6 2.336 2.593 2.336 2.593 rs_pw_transfer 902 11.9 0.010 0.011 2.174 2.571 calculate_dm_sparse 110 9.5 0.001 0.001 2.463 2.499 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.468 2.469 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.402 2.410 cp_fm_diag_elpa_base 48 14.0 2.346 2.366 2.400 2.408 fft3d_ps 1111 14.6 1.133 1.176 2.347 2.366 calculate_first_density_matrix 1 7.0 0.001 0.001 2.229 2.230 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.129 2.139 potential_pw2rs 110 12.3 0.016 0.016 2.061 2.067 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.771 1.989 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.847 1.855 mp_alltoall_d11v 2046 13.8 1.620 1.846 1.620 1.846 jit_kernel_multiply 10 15.8 0.990 1.740 0.990 1.740 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.726 1.738 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.714 1.716 cp_fm_cholesky_decompose 22 10.9 1.651 1.671 1.651 1.671 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.536 1.656 mp_allgather_i34 2055 14.4 0.513 1.603 0.513 1.603 dbcsr_complete_redistribute 325 12.2 0.557 0.575 1.419 1.510 mp_waitany 9240 13.8 1.085 1.502 1.085 1.502 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.427 1.440 qs_create_task_list 11 7.9 0.008 0.012 1.239 1.340 generate_qs_task_list 11 8.9 0.374 0.445 1.232 1.329 rs_pw_transfer_RS2PW_140 121 11.5 0.163 0.165 0.816 1.218 multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 0.710 1.151 rs_gather_matrices 110 12.3 0.327 0.368 0.940 1.140 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.105 1.121 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.937000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=781.272727, yerr=13.032065 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 1.335972E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 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 0.022 0.040 87.972 87.973 qs_mol_dyn_low 1 2.0 0.003 0.003 87.533 87.542 qs_forces 11 3.9 0.003 0.004 87.461 87.465 qs_energies 11 4.9 0.007 0.008 83.206 83.210 scf_env_do_scf 11 5.9 0.001 0.001 73.184 73.185 velocity_verlet 10 3.0 0.001 0.001 56.520 56.527 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.365 44.366 init_scf_loop 11 6.9 0.000 0.000 28.747 28.749 dbcsr_multiply_generic 2055 12.4 0.117 0.122 28.413 28.466 prepare_preconditioner 11 7.9 0.000 0.000 26.710 26.719 make_preconditioner 11 8.9 0.000 0.000 26.710 26.719 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.781 26.184 qs_scf_new_mos 99 7.5 0.001 0.001 26.022 26.059 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.021 26.058 ot_scf_mini 99 9.5 0.002 0.002 24.257 24.285 multiply_cannon 2055 13.4 0.348 0.377 21.310 21.967 multiply_cannon_loop 2055 14.4 0.340 0.343 19.524 19.932 cp_fm_upper_to_full 70 14.2 12.969 18.620 12.969 18.620 rebuild_ks_matrix 110 8.3 0.000 0.000 14.223 14.269 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.222 14.268 ot_mini 99 10.5 0.001 0.001 13.501 13.528 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.846 12.886 dbcsr_complete_redistribute 325 12.2 1.017 1.037 7.516 10.868 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.481 9.835 multiply_cannon_multrec 8220 15.4 4.336 4.523 9.536 9.657 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.913 9.227 qs_ot_get_derivative 99 11.5 0.001 0.001 8.911 8.937 mp_alltoall_i22 605 13.7 5.540 8.916 5.540 8.916 mp_waitall_1 84994 16.7 7.543 8.347 7.543 8.347 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.764 7.798 calculate_rho_elec 110 8.6 0.228 0.229 7.763 7.797 sum_up_and_integrate 110 10.3 0.150 0.151 7.428 7.442 integrate_v_rspace 110 11.3 0.004 0.004 7.277 7.291 make_m2s 4110 13.4 0.043 0.043 5.386 5.891 init_scf_run 11 5.9 0.000 0.001 5.728 5.728 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.728 5.728 make_images 4110 14.4 0.877 0.924 5.198 5.704 qs_ot_get_p 110 10.4 0.001 0.001 5.560 5.586 dbcsr_mm_accdrv_process 11614 15.7 3.442 4.055 5.057 5.291 cp_fm_cholesky_invert 11 10.9 5.275 5.280 5.275 5.280 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.696 5.152 apply_single 110 13.6 0.000 0.000 4.695 5.152 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.641 5.069 pw_transfer 1331 11.6 0.076 0.076 5.034 5.041 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.916 4.923 ot_diis_step 99 11.5 0.015 0.015 4.567 4.567 fft_wrap_pw1pw2_140 451 13.1 1.339 1.342 4.287 4.295 qs_ot_p2m_diag 48 11.0 0.151 0.156 4.032 4.040 multiply_cannon_sync_h2d 8220 15.4 3.946 3.950 3.946 3.950 grid_integrate_task_list 110 12.3 3.782 3.836 3.782 3.836 hybrid_alltoall_any 4261 16.3 0.258 0.555 3.008 3.783 density_rs2pw 110 9.6 0.005 0.005 3.733 3.781 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.678 3.682 make_images_data 4110 15.4 0.042 0.045 3.009 3.663 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.595 3.595 wfi_extrapolate 11 7.9 0.001 0.001 3.354 3.354 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.843 3.296 calculate_dm_sparse 110 9.5 0.001 0.001 3.134 3.155 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.992 2.992 cp_fm_diag_elpa_base 48 14.0 2.450 2.651 2.990 2.990 fft3d_ps 1111 14.6 1.300 1.308 2.843 2.854 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.845 2.847 grid_collocate_task_list 110 9.6 2.688 2.708 2.688 2.708 potential_pw2rs 110 12.3 0.022 0.022 2.414 2.420 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.365 2.380 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.345 2.362 rs_pw_transfer 902 11.9 0.011 0.011 2.288 2.317 calculate_first_density_matrix 1 7.0 0.003 0.003 2.253 2.256 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.200 2.252 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.101 2.188 cp_fm_cholesky_decompose 22 10.9 2.020 2.045 2.020 2.045 mp_alltoall_d11v 2046 13.8 1.960 2.039 1.960 2.039 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.980 1.985 qs_create_task_list 11 7.9 0.009 0.009 1.903 1.948 generate_qs_task_list 11 8.9 0.731 0.783 1.894 1.938 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.773 1.802 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.973000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1203.363636, yerr=52.503286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.486144E+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 3175955098256 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57910. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 3027218. 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 0.040 0.041 207.901 207.902 qs_mol_dyn_low 1 2.0 0.003 0.004 207.460 207.474 qs_forces 11 3.9 0.005 0.005 207.371 207.374 qs_energies 11 4.9 0.001 0.002 201.692 201.706 scf_env_do_scf 11 5.9 0.001 0.001 185.175 185.179 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 164.569 164.571 qs_scf_new_mos 117 7.6 0.001 0.001 124.056 124.259 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.055 124.258 dbcsr_multiply_generic 2507 12.6 0.173 0.176 123.737 124.233 velocity_verlet 10 3.0 0.001 0.001 123.729 123.730 ot_scf_mini 117 9.6 0.003 0.003 117.407 117.597 multiply_cannon 2507 13.6 0.241 0.252 100.622 101.890 multiply_cannon_loop 2507 14.6 2.073 2.118 98.453 99.632 ot_mini 117 10.6 0.001 0.001 65.111 65.319 multiply_cannon_multrec 60168 15.6 33.319 35.827 41.484 43.302 qs_ot_get_derivative 117 11.6 0.001 0.001 40.452 40.633 rebuild_ks_matrix 128 8.3 0.001 0.001 34.014 34.242 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 34.013 34.241 mp_waitall_1 267128 16.5 28.036 31.280 28.036 31.280 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.488 30.685 qs_ot_get_p 128 10.4 0.001 0.001 30.392 30.563 multiply_cannon_sync_h2d 60168 15.6 27.476 28.933 27.476 28.933 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.200 24.945 apply_single 128 13.6 0.001 0.001 24.199 24.944 ot_diis_step 117 11.6 0.007 0.008 24.408 24.410 qs_ot_p2m_diag 83 11.4 0.079 0.091 23.838 23.882 cp_dbcsr_syevd 83 12.4 0.005 0.005 21.235 21.235 init_scf_loop 11 6.9 0.000 0.001 20.533 20.535 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.123 19.226 cp_fm_diag_elpa 83 13.4 0.000 0.001 18.234 18.262 cp_fm_diag_elpa_base 83 14.4 18.163 18.204 18.230 18.259 multiply_cannon_metrocomm3 60168 15.6 0.112 0.117 15.598 18.233 prepare_preconditioner 11 7.9 0.000 0.000 15.936 15.982 make_preconditioner 11 8.9 0.000 0.000 15.936 15.982 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.168 15.344 sum_up_and_integrate 128 10.3 0.090 0.108 14.555 14.570 integrate_v_rspace 128 11.3 0.004 0.005 14.464 14.483 make_m2s 5014 13.6 0.102 0.109 13.719 14.124 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.984 14.110 calculate_rho_elec 128 8.7 0.047 0.065 13.983 14.109 make_images 5014 14.6 0.404 0.423 13.546 13.960 init_scf_run 11 5.9 0.000 0.002 12.350 12.351 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.350 12.351 density_rs2pw 128 9.7 0.006 0.007 7.188 10.529 rs_pw_transfer 1046 11.9 0.018 0.021 5.911 9.246 cp_fm_cholesky_invert 11 10.9 9.182 9.189 9.182 9.189 mp_sum_l 7950 12.9 8.127 9.181 8.127 9.181 wfi_extrapolate 11 7.9 0.001 0.001 9.126 9.126 calculate_dm_sparse 128 9.5 0.001 0.001 8.458 8.537 dbcsr_mm_accdrv_process 124484 16.2 3.156 3.249 7.725 8.211 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.977 8.148 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.876 7.976 pw_transfer 1547 11.6 0.076 0.090 7.775 7.953 grid_integrate_task_list 128 12.3 7.290 7.804 7.290 7.804 fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.570 7.751 make_images_data 5014 15.6 0.071 0.077 6.743 7.736 multiply_cannon_metrocomm1 60168 15.6 0.089 0.092 5.949 7.659 hybrid_alltoall_any 5200 16.5 0.293 2.272 5.893 7.280 fft_wrap_pw1pw2_140 523 13.2 1.278 1.325 6.634 6.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.611 6.623 mp_waitany 16020 13.9 2.772 6.230 2.772 6.230 grid_collocate_task_list 128 9.7 4.724 5.996 4.724 5.996 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.766 5.851 mp_alltoall_d11v 2415 14.1 4.282 5.727 4.282 5.727 fft3d_ps 1291 14.7 2.135 2.786 5.327 5.667 rs_pw_transfer_RS2PW_140 139 11.5 0.284 0.302 2.195 5.554 potential_pw2rs 128 12.3 0.010 0.011 4.634 4.658 cp_fm_cholesky_decompose 22 10.9 4.578 4.594 4.578 4.594 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.902000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.000000, yerr=6.578201 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 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 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.200017E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 6024768 0.0% 0.0% 100.0% average stack size 0.0 0.0 1129.7 marketing flops 145.651870E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 830.513152E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2427840 MPI messages size (bytes): total size 4.132587E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.702166E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 71532 2339635200 32768 < size <= 131072 729952 56049532928 131072 < size <= 4194304 1387568 1410045313024 4194304 < size <= 16777216 155760 1473827979536 16777216 < size 68112 1190343475200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57641. MP_Allreduce 11185 956. MP_Sync 88 MP_Alltoall 1983 6151942. 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 0.014 0.032 191.746 191.747 qs_mol_dyn_low 1 2.0 0.003 0.004 191.334 191.347 qs_forces 11 3.9 0.004 0.005 191.251 191.252 qs_energies 11 4.9 0.001 0.002 184.351 184.362 scf_env_do_scf 11 5.9 0.001 0.001 167.896 167.906 scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 135.266 135.269 velocity_verlet 10 3.0 0.001 0.006 120.749 120.751 dbcsr_multiply_generic 2529 12.6 0.187 0.192 97.803 98.948 qs_scf_new_mos 118 7.6 0.001 0.001 94.476 95.097 qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.475 95.096 ot_scf_mini 118 9.6 0.004 0.004 89.635 90.335 multiply_cannon 2529 13.6 0.482 0.535 77.818 82.614 multiply_cannon_loop 2529 14.6 1.254 1.284 74.545 76.777 ot_mini 118 10.6 0.001 0.001 49.906 50.531 mp_waitall_1 216598 16.6 24.473 38.198 24.473 38.198 multiply_cannon_multrec 30348 15.6 22.317 27.670 31.941 37.799 rebuild_ks_matrix 129 8.3 0.001 0.001 33.885 34.386 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.020 33.885 34.386 init_scf_loop 11 6.9 0.000 0.000 32.541 32.542 qs_ks_update_qs_env 129 7.6 0.001 0.001 30.437 30.894 multiply_cannon_metrocomm3 30348 15.6 0.092 0.099 15.618 29.071 qs_ot_get_derivative 118 11.6 0.001 0.002 27.756 28.460 prepare_preconditioner 11 7.9 0.000 0.000 28.112 28.177 make_preconditioner 11 8.9 0.000 0.000 28.112 28.177 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.807 27.340 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.158 23.300 apply_single 129 13.6 0.001 0.001 22.158 23.300 qs_ot_get_p 129 10.4 0.001 0.001 21.333 22.162 multiply_cannon_sync_h2d 30348 15.6 19.456 22.028 19.456 22.028 ot_diis_step 118 11.6 0.015 0.015 21.972 21.975 qs_ot_p2m_diag 84 11.4 0.190 0.218 16.535 16.569 cp_fm_cholesky_invert 11 10.9 16.408 16.420 16.408 16.420 make_m2s 5058 13.6 0.092 0.097 14.352 15.964 make_images 5058 14.6 1.163 1.347 14.149 15.760 cp_dbcsr_syevd 84 12.4 0.006 0.006 15.392 15.393 sum_up_and_integrate 129 10.3 0.118 0.138 15.075 15.109 integrate_v_rspace 129 11.3 0.004 0.004 14.956 14.995 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.349 14.379 calculate_rho_elec 129 8.7 0.090 0.107 14.348 14.378 cp_fm_diag_elpa 84 13.4 0.000 0.001 12.197 12.229 cp_fm_diag_elpa_base 84 14.4 11.937 12.021 12.191 12.219 init_scf_run 11 5.9 0.000 0.002 11.605 11.607 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.605 11.606 qs_ot_get_derivative_diag 78 12.4 0.002 0.002 10.972 11.507 multiply_cannon_metrocomm4 27819 15.6 0.104 0.119 3.803 10.756 make_images_data 5058 15.6 0.068 0.076 8.801 10.747 mp_irecv_dv 70084 16.3 3.601 10.365 3.601 10.365 density_rs2pw 129 9.7 0.007 0.007 7.537 10.201 hybrid_alltoall_any 5245 16.5 0.347 1.532 7.452 9.729 dbcsr_mm_accdrv_process 62758 16.2 4.468 5.267 9.072 9.662 pw_transfer 1559 11.6 0.088 0.103 8.811 8.858 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 8.583 8.632 rs_pw_transfer 1054 12.0 0.015 0.017 5.866 8.501 wfi_extrapolate 11 7.9 0.001 0.001 8.421 8.421 grid_integrate_task_list 129 12.3 7.451 7.914 7.451 7.914 fft_wrap_pw1pw2_140 527 13.2 1.352 1.374 7.598 7.666 cp_fm_cholesky_decompose 22 10.9 6.784 6.870 6.784 6.870 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.126 6.839 calculate_dm_sparse 129 9.5 0.001 0.001 6.495 6.616 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.155 6.165 grid_collocate_task_list 129 9.7 4.859 6.038 4.859 6.038 fft3d_ps 1301 14.7 2.833 3.007 5.858 5.897 mp_sum_l 8016 12.9 3.832 5.866 3.832 5.866 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.295 5.448 qs_ot_get_orbitals 118 10.6 0.001 0.001 5.336 5.401 mp_waitany 11836 13.9 2.594 5.244 2.594 5.244 mp_allgather_i34 2529 14.6 1.831 5.146 1.831 5.146 potential_pw2rs 129 12.3 0.015 0.018 5.001 5.026 rs_pw_transfer_RS2PW_140 140 11.5 0.361 0.393 2.183 4.811 mp_alltoall_d11v 2429 14.1 4.154 4.806 4.154 4.806 dbcsr_complete_redistribute 397 12.7 0.812 0.908 3.195 4.039 mp_sum_d 4509 12.1 2.668 4.008 2.668 4.008 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.842 3.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=191.747000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=789.454545, yerr=1.724879 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022121472 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444702699520 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796573E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499744 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 947.511296E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172769472 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4007 58141. MP_Allreduce 11095 999. MP_Sync 86 MP_Alltoall 1700 9383497. MP_SendRecv 7874 75008. MP_ISendRecv 7874 75008. MP_Wait 21654 MP_ISend 11660 275234. MP_IRecv 11660 275234. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.060 175.503 175.505 qs_mol_dyn_low 1 2.0 0.005 0.007 174.920 174.936 qs_forces 11 3.9 0.008 0.017 174.824 174.830 qs_energies 11 4.9 0.003 0.006 168.066 168.082 scf_env_do_scf 11 5.9 0.001 0.003 152.284 152.286 scf_env_do_scf_inner_loop 116 6.6 0.006 0.013 117.322 117.324 velocity_verlet 10 3.0 0.001 0.003 112.069 112.072 dbcsr_multiply_generic 2485 12.5 0.175 0.182 81.051 82.291 qs_scf_new_mos 116 7.6 0.001 0.001 79.122 79.439 qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.121 79.438 ot_scf_mini 116 9.6 0.004 0.005 75.035 75.407 multiply_cannon 2485 13.5 0.499 0.525 61.390 66.006 multiply_cannon_loop 2485 14.5 0.847 0.877 58.261 61.177 ot_mini 116 10.6 0.005 0.035 42.071 42.462 init_scf_loop 11 6.9 0.002 0.008 34.863 34.865 mp_waitall_1 169034 16.6 24.896 34.263 24.896 34.263 rebuild_ks_matrix 127 8.3 0.001 0.001 30.947 31.467 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.021 30.947 31.466 prepare_preconditioner 11 7.9 0.000 0.000 30.782 30.836 make_preconditioner 11 8.9 0.000 0.001 30.782 30.836 make_full_inverse_cholesky 11 9.9 0.000 0.001 28.400 29.887 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.773 28.248 multiply_cannon_multrec 19880 15.5 13.375 16.024 21.926 24.585 multiply_cannon_metrocomm3 19880 15.5 0.058 0.062 15.210 24.555 qs_ot_get_derivative 116 11.6 0.002 0.002 22.569 22.940 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 19.645 20.634 apply_single 127 13.6 0.001 0.001 19.644 20.634 ot_diis_step 116 11.6 0.019 0.027 19.399 19.403 qs_ot_get_p 127 10.4 0.001 0.002 18.410 18.855 multiply_cannon_sync_h2d 19880 15.5 14.216 16.144 14.216 16.144 make_m2s 4970 13.5 0.081 0.087 14.642 15.696 make_images 4970 14.5 1.155 1.243 14.416 15.469 sum_up_and_integrate 127 10.3 0.133 0.148 14.728 14.755 integrate_v_rspace 127 11.3 0.004 0.005 14.595 14.624 qs_rho_update_rho_low 127 7.7 0.001 0.002 14.243 14.275 calculate_rho_elec 127 8.7 0.131 0.147 14.242 14.275 cp_fm_cholesky_invert 11 10.9 14.222 14.231 14.222 14.231 qs_ot_p2m_diag 82 11.4 0.263 0.270 14.184 14.191 cp_dbcsr_syevd 82 12.4 0.016 0.051 13.206 13.207 make_images_data 4970 15.5 0.062 0.069 9.100 10.555 init_scf_run 11 5.9 0.000 0.002 10.534 10.534 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.533 10.534 cp_fm_diag_elpa 82 13.4 0.004 0.015 10.059 10.079 cp_fm_diag_elpa_base 82 14.4 9.635 9.793 10.048 10.070 hybrid_alltoall_any 5155 16.4 0.433 1.976 7.919 9.657 density_rs2pw 127 9.7 0.006 0.007 7.110 9.135 multiply_cannon_metrocomm4 17395 15.5 0.061 0.072 3.445 9.111 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.802 9.092 pw_transfer 1535 11.6 0.087 0.105 8.796 8.896 mp_irecv_dv 49801 16.2 3.324 8.870 3.324 8.870 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 8.572 8.675 dbcsr_mm_accdrv_process 41158 16.2 4.421 5.242 8.003 8.117 grid_integrate_task_list 127 12.3 7.457 7.932 7.457 7.932 fft_wrap_pw1pw2_140 519 13.2 1.412 1.442 7.621 7.739 wfi_extrapolate 11 7.9 0.001 0.002 7.479 7.479 cp_fm_upper_to_full 104 14.8 5.891 7.463 5.891 7.463 cp_fm_cholesky_decompose 22 10.9 7.256 7.289 7.256 7.289 rs_pw_transfer 1038 11.9 0.018 0.043 5.196 7.265 dbcsr_complete_redistribute 393 12.7 1.173 1.216 4.607 6.431 grid_collocate_task_list 127 9.7 4.967 5.883 4.967 5.883 calculate_dm_sparse 127 9.5 0.001 0.001 5.707 5.807 fft3d_ps 1281 14.7 2.720 2.942 5.702 5.772 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.466 5.475 copy_fm_to_dbcsr 208 11.6 0.002 0.003 3.455 5.274 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.562 5.251 mp_alltoall_d11v 2401 14.1 4.245 5.113 4.245 5.113 mp_sum_l 7884 12.9 3.216 4.900 3.216 4.900 mp_allgather_i34 2485 14.5 1.654 4.750 1.654 4.750 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.566 4.690 potential_pw2rs 127 12.3 0.021 0.023 4.630 4.643 mp_waitany 11660 13.9 2.444 4.532 2.444 4.532 rs_pw_transfer_RS2PW_140 138 11.5 0.336 0.362 2.047 4.103 transfer_fm_to_dbcsr 11 9.9 0.018 0.031 2.361 4.094 mp_alltoall_i22 712 14.1 2.031 3.983 2.031 3.983 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.947 3.977 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.967 3.970 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.672 3.716 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.505000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=896.545455, yerr=11.719166 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 4.320339E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 5927808 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.2 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 1.163538E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1133160 MPI messages size (bytes): total size 2.008142E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.772161E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 315952 35695099904 131072 < size <= 4194304 709496 778939400192 4194304 < size <= 16777216 69840 660837789680 16777216 < size 30480 532676608000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4001 58223. MP_Allreduce 11080 1083. MP_Sync 86 MP_Alltoall 1700 12496381. MP_SendRecv 5842 75008. MP_ISendRecv 5842 75008. MP_Wait 22272 MP_ISend 14840 244848. MP_IRecv 14840 244848. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.047 185.888 185.890 qs_mol_dyn_low 1 2.0 0.003 0.004 185.376 185.390 qs_forces 11 3.9 0.004 0.005 185.266 185.273 qs_energies 11 4.9 0.002 0.006 178.001 178.010 scf_env_do_scf 11 5.9 0.001 0.002 161.266 161.274 velocity_verlet 10 3.0 0.001 0.003 122.809 122.811 scf_env_do_scf_inner_loop 116 6.6 0.006 0.031 115.362 115.367 dbcsr_multiply_generic 2485 12.5 0.182 0.190 78.104 78.814 qs_scf_new_mos 116 7.6 0.001 0.001 78.025 78.325 qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.024 78.324 ot_scf_mini 116 9.6 0.003 0.003 73.568 73.893 multiply_cannon 2485 13.5 0.555 0.594 53.961 56.591 multiply_cannon_loop 2485 14.5 1.169 1.200 50.348 52.025 init_scf_loop 11 6.9 0.001 0.008 45.784 45.806 ot_mini 116 10.6 0.001 0.001 41.453 41.776 prepare_preconditioner 11 7.9 0.000 0.000 41.669 41.686 make_preconditioner 11 8.9 0.000 0.001 41.669 41.686 make_full_inverse_cholesky 11 9.9 0.011 0.023 35.293 40.211 multiply_cannon_multrec 29820 15.5 14.058 19.412 25.851 30.753 rebuild_ks_matrix 127 8.3 0.001 0.001 29.924 30.177 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.023 29.923 30.176 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.866 27.092 mp_waitall_1 146592 16.7 16.889 26.382 16.889 26.382 qs_ot_get_derivative 116 11.6 0.001 0.002 22.086 22.419 make_m2s 4970 13.5 0.096 0.101 19.931 20.959 make_images 4970 14.5 1.921 2.268 19.629 20.660 apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.791 19.381 apply_single 127 13.6 0.001 0.001 18.790 19.381 ot_diis_step 116 11.6 0.017 0.019 19.252 19.254 qs_ot_get_p 127 10.4 0.026 0.199 18.573 18.913 cp_fm_upper_to_full 104 14.8 11.284 16.585 11.284 16.585 cp_fm_cholesky_invert 11 10.9 15.854 15.862 15.854 15.862 sum_up_and_integrate 127 10.3 0.140 0.151 14.855 14.882 integrate_v_rspace 127 11.3 0.004 0.004 14.715 14.746 multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.248 14.704 qs_rho_update_rho_low 127 7.7 0.001 0.001 14.507 14.549 calculate_rho_elec 127 8.7 0.175 0.191 14.506 14.549 qs_ot_p2m_diag 82 11.4 0.339 0.386 14.393 14.445 cp_dbcsr_syevd 82 12.4 0.005 0.006 13.150 13.151 dbcsr_complete_redistribute 393 12.7 1.508 1.622 9.041 12.776 multiply_cannon_sync_h2d 29820 15.5 11.620 12.567 11.620 12.567 make_images_data 4970 15.5 0.065 0.068 10.767 12.491 hybrid_alltoall_any 5155 16.4 0.524 2.202 9.528 11.953 dbcsr_mm_accdrv_process 61748 16.2 7.367 8.318 11.368 11.897 copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.698 11.413 init_scf_run 11 5.9 0.000 0.002 10.793 10.794 scf_env_initial_rho_setup 11 6.9 0.001 0.003 10.792 10.794 cp_fm_diag_elpa 82 13.4 0.000 0.001 10.006 10.019 cp_fm_diag_elpa_base 82 14.4 9.072 9.378 9.999 10.011 transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.353 10.005 qs_ot_get_derivative_diag 76 12.4 0.002 0.004 9.085 9.316 mp_alltoall_i22 712 14.1 5.485 9.284 5.485 9.284 pw_transfer 1535 11.6 0.086 0.101 9.129 9.207 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.904 8.987 density_rs2pw 127 9.7 0.006 0.007 6.911 8.558 grid_integrate_task_list 127 12.3 7.723 8.160 7.723 8.160 fft_wrap_pw1pw2_140 519 13.2 1.556 1.603 7.953 8.050 wfi_extrapolate 11 7.9 0.001 0.001 7.709 7.709 cp_fm_cholesky_decompose 22 10.9 7.431 7.510 7.431 7.510 multiply_cannon_metrocomm4 24850 15.5 0.079 0.090 2.745 7.132 mp_irecv_dv 75445 16.2 2.599 6.865 2.599 6.865 rs_pw_transfer 1038 11.9 0.014 0.015 4.617 6.348 calculate_dm_sparse 127 9.5 0.001 0.001 6.145 6.260 grid_collocate_task_list 127 9.7 5.140 5.923 5.140 5.923 fft3d_ps 1281 14.7 2.836 2.917 5.839 5.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.449 5.524 mp_alltoall_d11v 2401 14.1 4.921 5.522 4.921 5.522 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 4.535 4.536 potential_pw2rs 127 12.3 0.024 0.024 4.471 4.485 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.377 4.463 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.318 4.421 qs_ot_get_orbitals 116 10.6 0.001 0.001 4.086 4.141 mp_waitany 14840 13.9 2.262 3.779 2.262 3.779 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.703 3.726 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=185.890000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.727273, yerr=25.895212 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 1.517138E+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 4003 58193. MP_Allreduce 11085 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 0.016 0.033 172.236 172.237 qs_mol_dyn_low 1 2.0 0.003 0.004 171.816 171.830 qs_forces 11 3.9 0.004 0.004 171.413 171.423 qs_energies 11 4.9 0.002 0.002 163.766 163.773 scf_env_do_scf 11 5.9 0.001 0.002 146.477 146.482 velocity_verlet 10 3.0 0.001 0.001 112.815 112.838 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 110.897 110.899 dbcsr_multiply_generic 2485 12.5 0.177 0.189 73.189 73.637 qs_scf_new_mos 116 7.6 0.001 0.001 72.498 72.576 qs_scf_loop_do_ot 116 8.6 0.001 0.001 72.497 72.576 ot_scf_mini 116 9.6 0.003 0.004 68.068 68.120 multiply_cannon 2485 13.5 0.579 0.627 53.628 58.116 multiply_cannon_loop 2485 14.5 0.440 0.451 49.044 49.922 ot_mini 116 10.6 0.001 0.001 38.848 38.901 init_scf_loop 11 6.9 0.000 0.000 35.435 35.437 mp_waitall_1 124680 16.7 25.447 32.374 25.447 32.374 prepare_preconditioner 11 7.9 0.000 0.000 31.495 31.535 make_preconditioner 11 8.9 0.000 0.000 31.495 31.535 rebuild_ks_matrix 127 8.3 0.001 0.001 29.884 29.985 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.019 29.884 29.984 make_full_inverse_cholesky 11 9.9 0.015 0.028 29.372 29.617 qs_ks_update_qs_env 127 7.6 0.001 0.001 27.051 27.144 multiply_cannon_multrec 9940 15.5 10.356 14.281 17.559 20.783 ot_diis_step 116 11.6 0.019 0.020 19.629 19.629 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.216 19.538 apply_single 127 13.6 0.001 0.001 19.216 19.538 qs_ot_get_derivative 116 11.6 0.002 0.002 19.150 19.210 multiply_cannon_metrocomm3 9940 15.5 0.023 0.025 12.083 18.983 make_m2s 4970 13.5 0.069 0.073 16.057 18.504 make_images 4970 14.5 2.287 2.770 15.755 18.202 cp_fm_cholesky_invert 11 10.9 17.931 17.937 17.931 17.937 qs_ot_get_p 127 10.4 0.001 0.001 16.449 16.514 qs_rho_update_rho_low 127 7.7 0.001 0.001 15.248 15.282 calculate_rho_elec 127 8.7 0.257 0.268 15.248 15.281 sum_up_and_integrate 127 10.3 0.180 0.191 15.090 15.138 integrate_v_rspace 127 11.3 0.004 0.004 14.909 14.967 qs_ot_p2m_diag 82 11.4 0.490 0.496 12.856 12.870 make_images_data 4970 15.5 0.054 0.061 9.811 12.440 hybrid_alltoall_any 5155 16.4 0.787 3.599 9.646 12.174 multiply_cannon_sync_h2d 9940 15.5 11.531 12.145 11.531 12.145 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.753 11.753 init_scf_run 11 5.9 0.002 0.026 10.485 10.485 scf_env_initial_rho_setup 11 6.9 0.023 0.025 10.483 10.485 pw_transfer 1535 11.6 0.086 0.096 9.378 9.406 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 9.154 9.188 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.815 8.826 cp_fm_diag_elpa_base 82 14.4 8.582 8.659 8.811 8.823 grid_integrate_task_list 127 12.3 7.927 8.402 7.927 8.402 fft_wrap_pw1pw2_140 519 13.2 1.914 1.955 8.125 8.160 cp_fm_cholesky_decompose 22 10.9 7.869 7.973 7.869 7.973 density_rs2pw 127 9.7 0.006 0.006 6.791 7.717 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 7.647 7.681 wfi_extrapolate 11 7.9 0.001 0.001 7.524 7.524 dbcsr_mm_accdrv_process 20590 16.1 2.590 3.409 6.833 7.425 mp_allgather_i34 2485 14.5 2.800 7.239 2.800 7.239 multiply_cannon_metrocomm1 9940 15.5 0.028 0.029 4.289 7.214 calculate_dm_sparse 127 9.5 0.001 0.001 6.095 6.162 grid_collocate_task_list 127 9.7 5.466 6.145 5.466 6.145 mp_alltoall_d11v 2401 14.1 5.003 6.034 5.003 6.034 fft3d_ps 1281 14.7 2.751 2.852 5.634 5.674 dbcsr_complete_redistribute 393 12.7 2.125 2.160 5.163 5.557 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.278 5.279 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.178 5.199 rs_pw_transfer 1038 11.9 0.013 0.013 4.038 4.987 potential_pw2rs 127 12.3 0.027 0.027 4.340 4.355 multiply_cannon_metrocomm4 7455 15.5 0.023 0.026 1.845 4.291 mp_irecv_dv 28618 15.9 1.809 4.214 1.809 4.214 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.099 4.122 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.556 3.867 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.735 3.746 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.371 3.671 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.635 3.660 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.531 3.609 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.237000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1396.363636, yerr=50.674133 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410026932224 0.0% 0.0% 100.0% flops 32 x 32 x 32 1930587799552 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957877121024 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444723269632 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019199483904 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019199483904 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.803070E+12 0.0% 0.0% 100.0% flops max/rank 11.607223E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705605184 0.0% 0.0% 100.0% number of processed stacks 1948912 0.0% 0.0% 100.0% average stack size 0.0 0.0 3440.7 marketing flops 143.514185E+12 ------------------------------------------------------------------------------- # multiplications 2488 max memory usage/rank 3.164439E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99520 MPI messages size (bytes): total size 1.127523E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.329611E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44888 34846277632 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716109087456 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4046 58520. MP_Allreduce 11192 1501. MP_Sync 87 MP_Alltoall 1700 36954293. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.046 296.762 296.763 qs_mol_dyn_low 1 2.0 0.003 0.004 296.210 296.223 qs_forces 11 3.9 0.005 0.005 296.111 296.114 qs_energies 11 4.9 0.002 0.002 286.665 286.676 scf_env_do_scf 11 5.9 0.001 0.002 264.116 264.129 velocity_verlet 10 3.0 0.001 0.001 213.781 213.790 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 138.851 138.852 init_scf_loop 11 6.9 0.000 0.000 125.005 125.008 prepare_preconditioner 11 7.9 0.000 0.000 119.882 119.910 make_preconditioner 11 8.9 0.000 0.000 119.882 119.910 make_full_inverse_cholesky 11 9.9 0.036 0.039 95.183 117.044 qs_scf_new_mos 116 7.6 0.001 0.001 88.509 88.640 qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.508 88.639 ot_scf_mini 116 9.6 0.004 0.004 83.788 83.821 dbcsr_multiply_generic 2488 12.5 0.208 0.221 81.991 82.497 cp_fm_upper_to_full 105 14.8 53.279 76.998 53.279 76.998 multiply_cannon 2488 13.5 0.699 0.739 57.816 58.275 multiply_cannon_loop 2488 14.5 0.466 0.477 54.325 55.595 ot_mini 116 10.6 0.001 0.001 43.544 43.576 dbcsr_complete_redistribute 395 12.7 4.012 4.055 30.399 43.430 copy_fm_to_dbcsr 209 11.7 0.001 0.002 27.025 40.029 rebuild_ks_matrix 127 8.3 0.001 0.001 38.254 38.290 qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.018 38.253 38.289 transfer_fm_to_dbcsr 11 9.9 0.029 0.034 24.656 37.593 mp_alltoall_i22 714 14.1 22.477 35.732 22.477 35.732 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.097 35.129 cp_fm_cholesky_invert 11 10.9 32.954 32.960 32.954 32.960 mp_waitall_1 102888 16.8 27.715 31.356 27.715 31.356 qs_ot_get_p 127 10.4 0.001 0.001 25.012 25.019 qs_ot_get_derivative 116 11.6 0.002 0.002 23.830 23.865 qs_ot_p2m_diag 83 11.4 0.878 0.885 21.088 21.116 make_m2s 4976 13.5 0.078 0.082 19.683 20.523 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.373 20.398 calculate_rho_elec 127 8.7 0.480 0.481 20.372 20.398 make_images 4976 14.5 3.746 3.912 19.209 20.050 sum_up_and_integrate 127 10.3 0.319 0.320 19.662 19.745 ot_diis_step 116 11.6 0.022 0.023 19.690 19.690 multiply_cannon_metrocomm3 9952 15.5 0.023 0.025 18.482 19.484 integrate_v_rspace 127 11.3 0.004 0.004 19.343 19.425 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.389 19.391 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.932 19.124 apply_single 127 13.6 0.001 0.001 18.932 19.124 multiply_cannon_multrec 9952 15.5 10.462 12.187 17.789 17.864 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.229 16.230 cp_fm_diag_elpa_base 83 14.4 11.805 13.453 16.225 16.225 multiply_cannon_sync_h2d 9952 15.5 15.537 15.555 15.537 15.555 hybrid_alltoall_any 5162 16.4 1.292 3.017 10.728 12.538 init_scf_run 11 5.9 0.000 0.001 12.349 12.350 scf_env_initial_rho_setup 11 6.9 0.004 0.004 12.349 12.350 make_images_data 4976 15.5 0.061 0.064 10.502 12.076 pw_transfer 1535 11.6 0.093 0.094 11.277 11.289 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 11.042 11.054 fft_wrap_pw1pw2_140 519 13.2 3.064 3.097 9.828 9.838 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.326 9.359 wfi_extrapolate 11 7.9 0.001 0.001 9.210 9.210 mp_alltoall_d11v 2407 14.1 8.288 9.173 8.288 9.173 grid_integrate_task_list 127 12.3 8.761 8.952 8.761 8.952 dbcsr_mm_accdrv_process 20602 16.0 3.763 5.647 7.091 8.871 cp_fm_cholesky_decompose 22 10.9 8.780 8.826 8.780 8.826 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.112 8.113 density_rs2pw 127 9.7 0.006 0.006 7.858 8.012 calculate_dm_sparse 127 9.5 0.001 0.001 6.560 6.669 grid_collocate_task_list 127 9.7 6.422 6.486 6.422 6.486 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.308 6.379 rs_scatter_matrices 138 9.7 3.722 4.674 6.068 6.298 fft3d_ps 1281 14.7 2.822 2.828 6.141 6.179 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.049 6.113 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.763000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2849.545455, yerr=164.926079 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 1.256030E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 24482676. 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 0.017 0.032 85.261 85.270 qs_energies 1 2.0 0.000 0.000 84.839 84.860 ls_scf 1 3.0 0.000 0.000 83.920 83.940 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.844 73.016 multiply_cannon 111 7.7 0.017 0.020 56.020 57.058 multiply_cannon_loop 111 8.7 0.209 0.221 52.537 53.810 ls_scf_main 1 4.0 0.000 0.000 52.503 52.509 density_matrix_trs4 2 5.0 0.002 0.003 46.878 46.998 ls_scf_init_scf 1 4.0 0.000 0.000 28.372 28.375 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.253 27.308 mp_waitall_1 11031 10.9 22.628 25.405 22.628 25.405 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.105 25.124 multiply_cannon_multrec 2664 9.7 8.218 9.046 15.530 17.335 multiply_cannon_sync_h2d 2664 9.7 13.593 15.765 13.593 15.765 make_m2s 222 7.7 0.009 0.011 13.133 13.778 make_images 222 8.7 0.102 0.112 13.112 13.759 multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.801 13.011 make_images_data 222 9.7 0.005 0.006 7.707 8.305 multiply_cannon_metrocomm3 2664 9.7 0.010 0.011 5.462 7.988 dbcsr_mm_accdrv_process 4760 10.4 0.506 0.606 6.933 7.873 hybrid_alltoall_any 227 10.6 0.226 1.846 6.637 7.841 dbcsr_mm_accdrv_process_sort 4760 11.4 6.227 7.098 6.227 7.098 calculate_norms 4752 9.8 5.502 6.116 5.502 6.116 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.080 5.204 mp_sum_l 887 5.1 3.148 4.553 3.148 4.553 make_images_sizes 222 9.7 0.000 0.000 0.706 3.485 mp_alltoall_i44 222 10.7 0.706 3.484 0.706 3.484 multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.046 3.407 mp_irecv_dv 6231 10.9 2.029 3.383 2.029 3.383 arnoldi_extremal 4 6.8 0.000 0.000 3.243 3.277 arnoldi_normal_ev 4 7.8 0.001 0.002 3.243 3.277 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.342 3.239 build_subspace 16 8.4 0.009 0.012 3.148 3.150 ls_scf_post 1 4.0 0.000 0.000 3.045 3.058 ls_scf_store_result 1 5.0 0.000 0.000 2.864 2.907 dbcsr_special_finalize 555 9.7 0.006 0.007 2.353 2.878 dbcsr_merge_single_wm 555 10.7 0.459 0.614 2.344 2.869 make_images_pack 222 9.7 2.217 2.635 2.219 2.637 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.351 2.577 dbcsr_sort_data 658 11.4 2.142 2.569 2.142 2.569 dbcsr_matrix_vector_mult_local 304 10.0 2.075 2.457 2.077 2.459 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.346 2.407 buffer_matrices_ensure_size 222 8.7 1.758 2.102 1.758 2.102 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.797 1.798 rebuild_ks_matrix 3 7.3 0.000 0.000 1.787 1.788 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.787 1.788 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.270000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1120.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 2.080031E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.025 0.039 91.742 91.745 qs_energies 1 2.0 0.000 0.000 91.281 91.286 ls_scf 1 3.0 0.000 0.000 89.971 89.976 dbcsr_multiply_generic 111 6.7 0.016 0.016 75.948 76.301 multiply_cannon 111 7.7 0.029 0.042 53.402 57.466 ls_scf_main 1 4.0 0.000 0.000 55.671 55.672 multiply_cannon_loop 111 8.7 0.117 0.124 50.099 53.517 density_matrix_trs4 2 5.0 0.002 0.003 49.886 50.074 ls_scf_init_scf 1 4.0 0.000 0.000 30.826 30.828 mp_waitall_1 9105 10.9 21.520 30.700 21.520 30.700 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.599 29.708 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.192 27.208 multiply_cannon_multrec 1332 9.7 13.096 16.735 22.336 27.127 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.938 20.923 make_m2s 222 7.7 0.007 0.008 15.608 16.297 make_images 222 8.7 1.582 1.960 15.578 16.267 dbcsr_mm_accdrv_process 4041 10.4 0.267 0.449 8.842 10.402 make_images_data 222 9.7 0.004 0.005 8.989 9.985 dbcsr_mm_accdrv_process_sort 4041 11.4 8.436 9.954 8.436 9.954 hybrid_alltoall_any 227 10.6 0.523 2.470 8.417 9.468 mp_sum_l 887 5.1 5.622 9.346 5.622 9.346 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.222 7.678 mp_irecv_dv 3311 11.0 3.201 7.620 3.201 7.620 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.404 7.495 calculate_norms 2376 9.8 6.012 6.719 6.012 6.719 multiply_cannon_sync_h2d 1332 9.7 4.785 5.825 4.785 5.825 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.050 5.224 arnoldi_extremal 4 6.8 0.000 0.000 4.637 4.659 arnoldi_normal_ev 4 7.8 0.001 0.005 4.637 4.659 build_subspace 16 8.4 0.014 0.021 4.375 4.378 ls_scf_post 1 4.0 0.000 0.000 3.474 3.479 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.134 3.365 ls_scf_store_result 1 5.0 0.000 0.000 3.226 3.299 dbcsr_matrix_vector_mult_local 304 10.0 2.732 3.221 2.734 3.223 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.647 2.733 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.226 2.695 mp_allgather_i34 111 8.7 0.996 2.503 0.996 2.503 make_images_pack 222 9.7 2.030 2.441 2.033 2.443 dbcsr_sort_data 436 11.2 1.853 2.073 1.853 2.073 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.891 1.893 rebuild_ks_matrix 3 7.3 0.000 0.000 1.878 1.880 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.878 1.880 dbcsr_data_new 4174 10.1 1.617 1.875 1.617 1.875 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.745000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1696.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 2.780217E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 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 0.033 0.047 94.655 94.655 qs_energies 1 2.0 0.000 0.000 94.098 94.102 ls_scf 1 3.0 0.000 0.000 92.675 92.679 dbcsr_multiply_generic 111 6.7 0.016 0.017 77.216 77.494 ls_scf_main 1 4.0 0.000 0.000 58.214 58.219 multiply_cannon 111 7.7 0.045 0.107 52.959 56.735 multiply_cannon_loop 111 8.7 0.100 0.114 49.420 53.203 density_matrix_trs4 2 5.0 0.002 0.003 52.172 52.305 mp_waitall_1 7281 11.0 24.081 33.613 24.081 33.613 ls_scf_init_scf 1 4.0 0.000 0.000 30.922 30.924 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.674 29.784 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.256 27.271 multiply_cannon_multrec 888 9.7 12.679 15.313 21.226 24.502 multiply_cannon_metrocomm3 888 9.7 0.004 0.005 11.106 22.611 make_m2s 222 7.7 0.007 0.009 17.225 18.499 make_images 222 8.7 1.986 2.306 17.186 18.460 hybrid_alltoall_any 227 10.6 0.624 2.881 9.587 10.965 make_images_data 222 9.7 0.004 0.005 9.906 10.874 dbcsr_mm_accdrv_process 3754 10.4 0.248 0.416 8.078 9.311 mp_sum_l 887 5.1 5.454 9.167 5.454 9.167 dbcsr_mm_accdrv_process_sort 3754 11.4 7.706 8.895 7.706 8.895 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.192 7.137 multiply_cannon_sync_h2d 888 9.7 6.058 6.948 6.058 6.948 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 6.881 mp_irecv_dv 2335 11.1 2.437 6.840 2.437 6.840 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.700 6.817 arnoldi_extremal 4 6.8 0.000 0.000 5.145 5.165 arnoldi_normal_ev 4 7.8 0.001 0.005 5.145 5.165 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.928 5.110 build_subspace 16 8.4 0.014 0.020 4.832 4.841 calculate_norms 1584 9.8 4.259 4.550 4.259 4.550 mp_allgather_i34 111 8.7 1.377 3.837 1.377 3.837 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.435 3.771 dbcsr_matrix_vector_mult_local 304 10.0 3.006 3.585 3.008 3.587 ls_scf_post 1 4.0 0.000 0.000 3.539 3.545 ls_scf_store_result 1 5.0 0.000 0.000 3.277 3.367 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.908 3.013 dbcsr_sort_data 325 11.1 1.922 2.185 1.922 2.185 make_images_pack 222 9.7 1.816 2.100 1.819 2.103 make_images_sizes 222 9.7 0.000 0.000 0.943 2.039 mp_alltoall_i44 222 10.7 0.943 2.039 0.943 2.039 dbcsr_data_release 9322 10.9 1.322 1.950 1.322 1.950 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.930 1.932 rebuild_ks_matrix 3 7.3 0.000 0.000 1.912 1.914 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.912 1.914 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.655000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2175.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 3.320922E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 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 0.040 0.056 96.943 96.944 qs_energies 1 2.0 0.000 0.000 96.268 96.273 ls_scf 1 3.0 0.000 0.000 94.595 94.602 dbcsr_multiply_generic 111 6.7 0.018 0.019 78.277 78.512 ls_scf_main 1 4.0 0.000 0.002 58.735 58.735 multiply_cannon 111 7.7 0.058 0.102 51.732 56.281 density_matrix_trs4 2 5.0 0.002 0.004 52.560 52.710 multiply_cannon_loop 111 8.7 0.115 0.124 46.598 48.963 ls_scf_init_scf 1 4.0 0.000 0.004 32.624 32.625 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.391 31.447 mp_waitall_1 6369 11.0 22.538 28.950 22.538 28.950 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.003 28.916 28.941 multiply_cannon_multrec 1332 9.7 14.375 17.299 22.275 25.195 make_m2s 222 7.7 0.008 0.009 21.082 22.523 make_images 222 8.7 3.136 3.624 21.031 22.474 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.093 16.541 make_images_data 222 9.7 0.004 0.005 11.768 13.385 hybrid_alltoall_any 227 10.6 0.801 3.791 11.118 13.181 dbcsr_mm_accdrv_process 3641 10.4 0.247 0.414 7.543 9.107 dbcsr_mm_accdrv_process_sort 3641 11.4 7.166 8.687 7.166 8.687 mp_sum_l 887 5.1 3.879 7.417 3.879 7.417 multiply_cannon_sync_h2d 1332 9.7 5.466 6.243 5.466 6.243 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.056 5.936 mp_irecv_dv 3229 10.9 2.035 5.877 2.035 5.877 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.965 5.783 arnoldi_extremal 4 6.8 0.000 0.000 5.235 5.258 arnoldi_normal_ev 4 7.8 0.001 0.005 5.235 5.258 build_subspace 16 8.4 0.014 0.021 4.852 4.859 mp_allgather_i34 111 8.7 2.251 4.786 2.251 4.786 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.543 4.732 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.513 4.696 calculate_norms 2376 9.8 4.248 4.523 4.248 4.523 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.562 3.865 dbcsr_matrix_vector_mult_local 304 10.0 3.168 3.671 3.170 3.673 dbcsr_sort_data 658 11.4 3.098 3.499 3.098 3.499 ls_scf_post 1 4.0 0.000 0.001 3.237 3.242 dbcsr_special_finalize 555 9.7 0.006 0.007 2.858 3.239 dbcsr_merge_single_wm 555 10.7 0.543 0.664 2.849 3.230 ls_scf_dm_to_ks 2 5.0 0.000 0.001 3.065 3.092 ls_scf_store_result 1 5.0 0.000 0.000 2.979 3.039 dbcsr_data_release 10477 10.7 1.578 2.391 1.578 2.391 dbcsr_finalize 304 7.8 0.050 0.062 1.802 2.026 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.963 1.964 rebuild_ks_matrix 3 7.3 0.000 0.000 1.939 1.940 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.939 1.940 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.944000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2680.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 4.692111E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 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 0.040 0.068 99.675 99.676 qs_energies 1 2.0 0.000 0.000 98.313 98.317 ls_scf 1 3.0 0.000 0.000 96.399 96.408 dbcsr_multiply_generic 111 6.7 0.018 0.018 77.840 78.063 ls_scf_main 1 4.0 0.000 0.000 62.139 62.140 multiply_cannon 111 7.7 0.099 0.153 55.316 60.592 density_matrix_trs4 2 5.0 0.002 0.003 54.918 54.995 multiply_cannon_loop 111 8.7 0.071 0.085 50.712 52.218 mp_waitall_1 5436 11.0 26.237 31.987 26.237 31.987 ls_scf_init_scf 1 4.0 0.000 0.000 30.660 30.665 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.357 29.398 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.194 27.214 multiply_cannon_multrec 444 9.7 14.150 16.721 21.188 23.292 make_m2s 222 7.7 0.006 0.007 17.694 20.279 make_images 222 8.7 3.731 4.435 17.630 20.217 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.973 16.017 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.183 15.226 make_images_data 222 9.7 0.003 0.004 9.887 12.421 hybrid_alltoall_any 227 10.6 0.793 3.779 9.676 12.251 dbcsr_mm_accdrv_process 3003 10.4 0.201 0.341 6.742 7.883 multiply_cannon_sync_h2d 444 9.7 6.529 7.798 6.529 7.798 dbcsr_mm_accdrv_process_sort 3003 11.4 6.425 7.529 6.425 7.529 mp_allgather_i34 111 8.7 2.822 6.992 2.822 6.992 arnoldi_extremal 4 6.8 0.000 0.000 5.792 5.811 arnoldi_normal_ev 4 7.8 0.001 0.004 5.792 5.811 build_subspace 16 8.4 0.015 0.020 5.403 5.411 mp_sum_l 887 5.1 2.872 5.240 2.872 5.240 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.586 4.720 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.142 4.319 dbcsr_matrix_vector_mult_local 304 10.0 3.648 4.118 3.650 4.120 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.923 3.910 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.650 3.883 mp_irecv_dv 1241 11.2 1.632 3.860 1.632 3.860 calculate_norms 792 9.8 3.545 3.711 3.545 3.711 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.606 3.694 ls_scf_post 1 4.0 0.000 0.000 3.600 3.604 make_images_sizes 222 9.7 0.000 0.000 1.137 3.513 mp_alltoall_i44 222 10.7 1.137 3.512 1.137 3.512 ls_scf_store_result 1 5.0 0.000 0.000 3.380 3.422 dbcsr_finalize 304 7.8 0.062 0.078 2.211 2.297 dbcsr_merge_all 275 8.9 0.475 0.521 2.060 2.132 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.113 2.115 rebuild_ks_matrix 3 7.3 0.000 0.000 2.081 2.083 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.081 2.083 dbcsr_data_release 10123 10.8 1.340 2.040 1.340 2.040 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.676000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3629.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 8.764314E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 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 0.092 0.112 108.111 108.113 qs_energies 1 2.0 0.000 0.000 106.681 106.693 ls_scf 1 3.0 0.000 0.000 103.710 103.721 dbcsr_multiply_generic 111 6.7 0.023 0.028 77.414 77.529 ls_scf_main 1 4.0 0.000 0.000 66.028 66.029 density_matrix_trs4 2 5.0 0.002 0.003 56.766 56.817 multiply_cannon 111 7.7 0.129 0.170 49.895 51.870 multiply_cannon_loop 111 8.7 0.068 0.072 46.405 47.419 ls_scf_init_scf 1 4.0 0.000 0.000 34.016 34.017 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.438 32.457 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.624 29.632 mp_waitall_1 4527 11.1 22.111 25.876 22.111 25.876 make_m2s 222 7.7 0.007 0.007 23.859 24.836 make_images 222 8.7 4.591 4.975 23.749 24.725 multiply_cannon_multrec 444 9.7 17.885 18.690 22.505 23.325 make_images_data 222 9.7 0.004 0.004 13.081 15.460 hybrid_alltoall_any 227 10.6 1.662 3.645 12.873 15.446 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.451 10.931 multiply_cannon_sync_h2d 444 9.7 8.840 8.893 8.840 8.893 arnoldi_extremal 4 6.8 0.000 0.000 7.242 7.255 arnoldi_normal_ev 4 7.8 0.002 0.008 7.242 7.255 build_subspace 16 8.4 0.026 0.037 6.697 6.707 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.340 5.501 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.221 5.312 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.010 5.258 dbcsr_matrix_vector_mult_local 304 10.0 4.919 5.220 4.921 5.222 dbcsr_mm_accdrv_process 1814 10.4 0.255 0.316 4.444 4.564 dbcsr_mm_accdrv_process_sort 1814 11.4 4.144 4.268 4.144 4.268 ls_scf_post 1 4.0 0.000 0.000 3.666 3.678 mp_allgather_i34 111 8.7 1.111 3.555 1.111 3.555 make_images_sizes 222 9.7 0.000 0.000 1.430 3.461 mp_alltoall_i44 222 10.7 1.430 3.460 1.430 3.460 ls_scf_store_result 1 5.0 0.000 0.000 3.413 3.423 calculate_norms 792 9.8 3.246 3.289 3.246 3.289 dbcsr_finalize 304 7.8 0.082 0.090 3.101 3.175 dbcsr_merge_all 275 8.9 0.894 0.922 2.886 2.954 qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.941 2.941 dbcsr_complete_redistribute 5 7.6 1.445 1.496 2.786 2.901 dbcsr_data_release 12724 10.6 2.339 2.849 2.339 2.849 matrix_ls_to_qs 2 6.0 0.000 0.000 2.420 2.548 dbcsr_sort_data 325 11.1 2.443 2.494 2.443 2.494 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.489 2.491 rebuild_ks_matrix 3 7.3 0.000 0.000 2.423 2.425 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.423 2.425 dbcsr_new_transposed 4 7.5 0.244 0.251 2.265 2.283 dbcsr_frobenius_norm 74 6.6 2.058 2.133 2.196 2.239 dbcsr_add_d 103 6.2 0.000 0.000 2.138 2.205 dbcsr_add_anytype 103 7.2 0.860 0.891 2.138 2.205 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.113000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6788.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/a8a26f8278bbeb96205f3e3fad1c20f9da107a13_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 586.223616E+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 76559. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 509358746. 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 0.021 0.062 228.892 228.902 qs_mol_dyn_low 1 2.0 0.003 0.007 227.990 228.012 qs_forces 5 3.8 0.005 0.006 227.919 227.931 qs_energies 5 4.8 0.002 0.003 224.951 224.976 scf_env_do_scf 5 5.8 0.000 0.001 207.949 207.958 scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 181.980 181.989 qs_scf_new_mos 105 7.6 0.000 0.001 140.962 141.124 qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.961 141.123 dbcsr_multiply_generic 1445 12.2 0.122 0.130 135.496 135.960 ot_scf_mini 105 9.6 0.003 0.004 131.164 131.358 multiply_cannon 1445 13.2 0.276 0.295 115.897 118.114 multiply_cannon_loop 1445 14.2 2.383 2.496 114.162 115.440 velocity_verlet 4 3.0 0.001 0.003 108.145 108.150 ot_mini 105 10.6 0.001 0.003 60.153 60.263 multiply_cannon_multrec 69360 15.2 31.718 36.751 39.341 44.475 mp_waitall_1 488190 16.1 34.414 41.427 34.414 41.427 qs_ot_get_p 112 10.4 0.001 0.001 40.964 41.201 qs_ot_get_derivative 55 11.6 0.001 0.001 38.535 38.648 multiply_cannon_sync_h2d 69360 15.2 30.685 34.602 30.685 34.602 multiply_cannon_metrocomm3 69360 15.2 0.194 0.205 25.295 32.561 qs_ot_p2m_diag 40 11.0 0.020 0.031 29.938 30.025 rebuild_ks_matrix 110 8.4 0.000 0.000 29.245 29.411 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.014 29.245 29.411 qs_ks_update_qs_env 112 7.6 0.001 0.001 26.856 26.997 cp_dbcsr_syevd 40 12.0 0.002 0.002 26.927 26.928 init_scf_loop 7 6.6 0.000 0.000 25.939 25.940 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.954 23.247 apply_single 62 13.6 0.000 0.000 22.954 23.247 cp_fm_syevd 40 13.0 0.000 0.000 21.886 22.026 prepare_preconditioner 7 7.6 0.000 0.000 21.098 21.123 make_preconditioner 7 8.6 0.000 0.000 21.098 21.123 ot_new_cg_direction 55 11.6 0.001 0.002 20.908 20.909 qs_rho_update_rho_low 110 7.6 0.001 0.002 17.587 17.974 calculate_rho_elec 110 8.6 0.030 0.033 17.586 17.973 cp_fm_redistribute_end 40 14.0 8.624 17.208 8.629 17.210 cp_fm_syevd_base 40 14.0 8.573 17.157 8.573 17.157 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.880 15.070 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.479 14.584 init_scf_run 5 5.8 0.000 0.001 14.388 14.389 scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.388 14.389 make_full_inverse_cholesky 7 9.6 0.000 0.000 14.101 14.171 mp_sum_l 4764 12.2 12.746 13.693 12.746 13.693 rs_pw_transfer 690 11.5 0.012 0.013 11.693 12.845 density_rs2pw 110 9.6 0.006 0.008 11.580 12.739 pw_transfer 1645 12.4 0.084 0.104 12.159 12.334 fft_wrap_pw1pw2 1425 13.5 0.013 0.017 12.015 12.197 calculate_dm_sparse 110 9.5 0.000 0.001 11.803 11.947 qs_vxc_create 110 10.4 0.002 0.004 10.558 10.602 fft_wrap_pw1pw2_240 915 15.0 1.190 1.274 10.239 10.408 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.829 9.900 cp_fm_cholesky_invert 7 10.6 9.838 9.847 9.838 9.847 acc_transpose_blocks 69360 15.2 0.374 0.394 9.139 9.787 calculate_first_density_matrix 1 7.0 0.002 0.002 9.517 9.535 check_diag 80 13.5 8.589 8.859 9.382 9.523 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 9.499 9.517 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.086 9.143 sum_up_and_integrate 60 10.3 0.028 0.031 8.712 8.725 integrate_v_rspace 60 11.3 0.002 0.002 8.684 8.698 fft3d_pb 915 16.0 2.387 2.634 8.290 8.539 dbcsr_mm_accdrv_process 154766 15.8 4.055 4.206 7.492 8.251 acc_transpose_blocks_kernels 69360 16.2 0.858 0.896 7.221 7.804 multiply_cannon_metrocomm1 69360 15.2 0.091 0.097 4.523 7.621 xc_rho_set_and_dset_create 110 12.4 0.076 0.097 7.321 7.564 xc_vxc_pw_create 60 11.3 0.039 0.049 7.054 7.098 make_m2s 2890 13.2 0.078 0.087 6.377 6.951 jit_kernel_transpose 5 15.0 6.363 6.925 6.363 6.925 make_images 2890 14.2 0.243 0.261 6.275 6.851 make_full_single_inverse 7 9.6 0.001 0.001 6.718 6.743 xc_pw_derive 510 13.4 0.006 0.007 6.275 6.337 mp_waitany 7680 13.5 4.508 5.978 4.508 5.978 mp_alltoall_z22v 2340 17.7 5.364 5.658 5.364 5.658 potential_pw2rs 60 12.3 0.003 0.004 4.898 4.915 multiply_cannon_metrocomm4 67915 15.2 0.181 0.197 2.063 4.622 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=228.902000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=556.200000, yerr=3.429286 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: a8a26f8278bbeb96205f3e3fad1c20f9da107a13 Summary: empty Status: OK