=== 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: 48569ea349cb18ceba39f7b29707d418937e7537 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.6, ELPA 2023.05.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Last update: 21.06.2023 # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ echo; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.6 USE_ELPA := 2023.05.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.2.2 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.2 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.5 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/01 job id: 48495243 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/02 job id: 48495244 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/03 job id: 48495245 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/04 job id: 48495246 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/05 job id: 48495247 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/06 job id: 48495248 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/07 job id: 48495249 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/08 job id: 48495250 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/09 job id: 48495251 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/10 job id: 48495257 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/11 job id: 48495259 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/12 job id: 48495260 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/13 job id: 48495261 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/14 job id: 48495262 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/15 job id: 48495263 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/16 job id: 48495264 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/17 job id: 48495265 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/18 job id: 48495266 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/19 job id: 48495267 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/20 job id: 48495268 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/21 job id: 48495269 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/22 job id: 48495270 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/23 job id: 48495271 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/24 job id: 48495272 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/25 job id: 48495273 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/26 job id: 48495274 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/27 job id: 48495275 --- 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/48569ea349cb18ceba39f7b29707d418937e7537_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 0.034 133.780 133.781 farming_run 1 2.0 133.267 133.270 133.748 133.754 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.486488E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 230 1134128. MP_Allreduce 571 1938539. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.026 114.844 114.844 qs_energies 1 2.0 0.000 0.000 114.614 114.615 mp2_main 1 3.0 0.000 0.000 112.549 112.550 mp2_gpw_main 1 4.0 0.028 0.033 111.516 111.517 mp2_ri_gpw_compute_in 1 5.0 0.172 0.172 92.443 92.888 mp2_ri_gpw_compute_in_loop 1 6.0 0.005 0.005 54.611 55.056 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.162 41.002 46.168 get_2c_integrals 1 6.0 0.008 0.009 37.247 37.658 integrate_v_rspace 273 8.0 0.442 0.460 24.606 29.524 pw_transfer 6555 10.6 0.374 0.389 26.734 27.283 fft_wrap_pw1pw2 5465 11.4 0.044 0.047 25.350 25.942 grid_integrate_task_list 273 9.0 20.518 25.893 20.518 25.893 fft_wrap_pw1pw2_100 2178 12.4 1.110 1.329 22.909 23.479 compute_2c_integrals 1 7.0 0.008 0.011 19.511 19.513 compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.551 19.232 mp2_eri_2c_integrate_gpw 1 9.0 2.368 2.417 18.548 19.228 rpa_ri_compute_en 1 5.0 0.023 0.025 18.954 19.110 cp_fm_cholesky_decompose 12 8.2 17.716 18.133 17.716 18.133 cholesky_decomp 1 7.0 0.000 0.000 16.582 17.002 fft3d_s 5443 13.4 16.068 16.396 16.090 16.418 ao_to_mo_and_store_B_mult_1 272 7.0 10.768 15.301 10.768 15.301 calculate_wavefunction 272 8.0 5.401 5.543 12.307 13.001 rpa_num_int 1 6.0 0.000 0.000 10.731 10.740 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.696 10.721 calc_mat_Q 8 8.0 0.000 0.000 9.515 9.614 contract_S_to_Q 8 9.0 0.000 0.000 8.934 9.028 calc_potential_gpw 544 9.5 0.005 0.005 8.247 8.764 parallel_gemm_fm 14 9.1 0.000 0.000 8.517 8.632 parallel_gemm_fm_cosma 14 10.1 8.517 8.632 8.517 8.632 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.068 8.489 potential_pw2rs 545 10.0 0.107 0.109 7.450 8.097 create_integ_mat 1 6.0 0.014 0.026 7.679 7.688 collocate_single_gaussian 272 10.0 0.039 0.042 7.305 7.662 array2fm 1 7.0 0.000 0.000 6.705 7.168 pw_scatter_s 2720 13.7 4.344 4.558 4.344 4.558 pw_gather_s 2722 13.2 3.432 3.817 3.432 3.817 array2fm_buffer_send 1 8.0 2.982 3.145 2.982 3.145 pw_poisson_solve 545 10.5 1.112 1.171 2.204 2.488 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.514675, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2792.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 424 9. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.041 420.178 420.179 farming_run 1 2.0 419.354 419.364 420.124 420.128 ------------------------------------------------------------------------------- @@@@@@@@@@ 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 1.237291E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 757 478553. MP_Allreduce 2021 21391. MP_Sync 37 MP_Alltoall 77 21015948. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.012 0.032 216.800 216.800 qs_energies 1 2.0 0.000 0.000 216.534 216.558 scf_env_do_scf 1 3.0 0.000 0.000 114.758 114.758 qs_ks_update_qs_env 5 5.0 0.000 0.000 113.855 113.862 rebuild_ks_matrix 4 6.0 0.000 0.000 113.853 113.861 qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.062 113.853 113.861 hfx_ks_matrix 4 8.0 0.001 0.001 113.504 113.509 integrate_four_center 4 9.0 0.153 0.465 113.503 113.508 integrate_four_center_main 4 10.0 0.135 0.745 102.316 104.873 integrate_four_center_bin 264 11.0 102.181 104.812 102.181 104.812 mp2_main 1 3.0 0.000 0.000 101.480 101.504 mp2_gpw_main 1 4.0 0.048 0.071 100.624 100.652 init_scf_loop 1 4.0 0.000 0.000 96.824 96.824 mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 73.862 74.902 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 53.753 54.793 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.160 41.433 46.510 integrate_v_rspace 95 8.0 0.397 0.564 27.908 32.842 pw_transfer 2240 10.6 0.145 0.166 29.503 29.916 ao_to_mo_and_store_B_mult_1 91 7.0 10.640 29.330 10.640 29.330 fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.507 28.961 mp2_ri_gpw_compute_en 1 5.0 0.061 0.087 26.600 28.624 grid_integrate_task_list 95 9.0 23.325 28.456 23.325 28.456 fft_wrap_pw1pw2_100 730 12.4 1.286 1.437 26.267 26.727 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.832 1.883 24.898 24.908 get_2c_integrals 1 6.0 0.000 0.000 20.011 20.046 compute_2c_integrals 1 7.0 0.003 0.004 18.992 18.996 compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.655 18.866 mp2_eri_2c_integrate_gpw 1 9.0 1.732 1.901 18.654 18.864 fft3d_s 1823 13.4 18.470 18.820 18.483 18.834 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.932 17.932 calculate_wavefunction 91 8.0 2.006 2.029 9.617 9.862 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.591 8.753 9.572 local_gemm 172 8.0 8.196 8.996 8.196 8.996 potential_pw2rs 186 10.0 0.033 0.035 8.411 8.885 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.165 8.480 mp2_ri_gpw_compute_en_comm 22 7.0 0.498 0.528 7.920 8.398 calc_potential_gpw 182 9.5 0.002 0.002 7.926 8.164 collocate_single_gaussian 91 10.0 0.017 0.021 7.770 7.968 mp_sync 37 10.5 3.164 7.772 3.164 7.772 integrate_four_center_load 4 10.0 0.000 0.000 6.757 6.762 hfx_load_balance 1 11.0 0.000 0.000 6.757 6.761 mp2_ri_gpw_compute_en_ener 172 7.0 6.348 6.412 6.348 6.412 mp_sendrecv_dm3 2068 8.0 5.959 6.379 5.959 6.379 pw_gather_s 912 13.2 4.484 4.901 4.484 4.901 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.606531, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.272128E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62379. MP_Allreduce 10329 270. MP_Sync 530 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.028 53.594 53.595 qs_mol_dyn_low 1 2.0 0.003 0.004 53.358 53.366 qs_forces 11 3.9 0.002 0.003 53.292 53.292 qs_energies 11 4.9 0.001 0.001 51.787 51.818 scf_env_do_scf 11 5.9 0.000 0.001 45.616 45.616 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.622 43.623 dbcsr_multiply_generic 2286 12.5 0.093 0.096 33.663 34.130 qs_scf_new_mos 108 7.5 0.000 0.001 33.709 34.007 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.708 34.006 ot_scf_mini 108 9.5 0.002 0.002 32.029 32.196 multiply_cannon 2286 13.5 0.195 0.207 26.360 27.892 multiply_cannon_loop 2286 14.5 1.826 1.933 25.702 27.258 velocity_verlet 10 3.0 0.004 0.006 26.123 26.123 ot_mini 108 10.5 0.001 0.001 19.282 19.528 qs_ot_get_derivative 108 11.5 0.001 0.001 16.310 16.486 mp_waitall_1 245248 16.5 8.299 14.638 8.299 14.638 multiply_cannon_metrocomm3 54864 15.5 0.072 0.079 6.015 13.051 multiply_cannon_multrec 54864 15.5 3.644 5.819 7.839 11.229 qs_ot_get_p 119 10.4 0.001 0.001 8.080 8.389 rebuild_ks_matrix 119 8.3 0.000 0.000 7.789 7.935 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.788 7.935 mp_sum_l 7287 12.8 5.405 7.070 5.405 7.070 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.853 6.993 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.686 6.149 multiply_cannon_sync_h2d 54864 15.5 5.123 6.065 5.123 6.065 dbcsr_mm_accdrv_process 76910 16.1 1.839 2.904 4.108 5.857 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.303 5.357 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.241 5.346 init_scf_run 11 5.9 0.000 0.001 4.909 4.910 scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.909 4.909 cp_dbcsr_syevd 50 12.0 0.003 0.003 4.457 4.457 sum_up_and_integrate 119 10.3 0.012 0.014 4.419 4.426 integrate_v_rspace 119 11.3 0.002 0.002 4.407 4.415 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.266 4.266 cp_fm_redistribute_end 50 14.0 2.176 4.242 2.181 4.245 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.047 4.199 calculate_rho_elec 119 8.7 0.011 0.017 4.046 4.198 cp_fm_diag_elpa_base 50 14.0 2.058 4.138 2.062 4.144 calculate_dm_sparse 119 9.5 0.000 0.000 3.005 3.155 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.913 3.100 apply_single 119 13.6 0.000 0.000 2.913 3.100 jit_kernel_multiply 13 15.8 2.202 2.872 2.202 2.872 acc_transpose_blocks 54864 15.5 0.237 0.270 2.291 2.849 ot_diis_step 108 11.5 0.006 0.006 2.727 2.728 calculate_first_density_matrix 1 7.0 0.000 0.000 2.692 2.695 multiply_cannon_metrocomm1 54864 15.5 0.057 0.063 1.667 2.664 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.450 2.527 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.374 2.376 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.080 2.169 wfi_extrapolate 11 7.9 0.001 0.001 2.149 2.150 density_rs2pw 119 9.7 0.004 0.004 2.075 2.138 grid_integrate_task_list 119 12.3 2.044 2.129 2.044 2.129 init_scf_loop 11 6.9 0.000 0.000 1.976 1.977 mp_sum_d 4135 12.0 1.311 1.910 1.311 1.910 potential_pw2rs 119 12.3 0.004 0.004 1.768 1.779 pw_transfer 1439 11.6 0.052 0.057 1.595 1.662 make_m2s 4572 13.5 0.054 0.056 1.583 1.626 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.519 1.588 make_images 4572 14.5 0.132 0.138 1.500 1.542 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.001 1.490 1.522 mp_alltoall_d11v 2130 13.8 1.280 1.520 1.280 1.520 acc_transpose_blocks_sync 164592 16.5 1.214 1.461 1.214 1.461 grid_collocate_task_list 119 9.7 1.351 1.416 1.351 1.416 transfer_rs2pw 487 10.6 0.005 0.006 1.313 1.401 mp_waitany 12084 13.8 1.235 1.387 1.235 1.387 transfer_pw2rs 487 13.2 0.006 0.006 1.303 1.311 fft3d_ps 1201 14.6 0.370 0.479 1.234 1.301 fft_wrap_pw1pw2_140 487 13.2 0.140 0.155 1.179 1.248 dbcsr_dot_sd 1205 11.9 0.049 0.060 0.714 1.150 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.595000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.833024E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10306 303. MP_Sync 54 MP_Alltoall 2060 679723. 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 0.022 0.035 38.959 38.961 qs_mol_dyn_low 1 2.0 0.006 0.025 38.648 38.655 qs_forces 11 3.9 0.003 0.005 38.541 38.543 qs_energies 11 4.9 0.001 0.001 36.876 36.882 scf_env_do_scf 11 5.9 0.001 0.001 31.652 31.653 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.275 29.276 dbcsr_multiply_generic 2286 12.5 0.099 0.101 22.050 22.422 qs_scf_new_mos 108 7.5 0.001 0.001 20.634 20.856 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.634 20.855 ot_scf_mini 108 9.5 0.002 0.003 19.707 19.867 velocity_verlet 10 3.0 0.001 0.002 18.326 18.327 multiply_cannon 2286 13.5 0.212 0.221 16.871 18.255 multiply_cannon_loop 2286 14.5 1.199 1.256 15.702 17.225 ot_mini 108 10.5 0.001 0.001 12.130 12.354 mp_waitall_1 200699 16.5 5.501 10.702 5.501 10.702 qs_ot_get_derivative 108 11.5 0.001 0.001 9.768 9.929 multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 3.979 9.387 multiply_cannon_multrec 27432 15.5 1.820 4.217 6.139 8.877 rebuild_ks_matrix 119 8.3 0.000 0.000 6.760 6.900 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.759 6.899 dbcsr_mm_accdrv_process 47894 16.0 3.518 5.663 4.235 6.287 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.947 6.074 qs_ot_get_p 119 10.4 0.001 0.001 4.658 4.872 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.642 4.556 mp_sum_l 7287 12.8 2.085 4.056 2.085 4.056 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.073 4.053 apply_single 119 13.6 0.000 0.000 3.073 4.053 init_scf_run 11 5.9 0.000 0.001 3.979 3.979 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.979 3.979 sum_up_and_integrate 119 10.3 0.025 0.028 3.694 3.700 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.643 3.675 integrate_v_rspace 119 11.3 0.002 0.003 3.669 3.675 calculate_rho_elec 119 8.7 0.021 0.024 3.643 3.675 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.004 3.022 make_m2s 4572 13.5 0.053 0.055 2.652 2.976 make_images 4572 14.5 0.205 0.242 2.564 2.891 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.603 2.604 calculate_first_density_matrix 1 7.0 0.000 0.001 2.474 2.477 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.319 2.400 init_scf_loop 11 6.9 0.000 0.000 2.357 2.357 ot_diis_step 108 11.5 0.011 0.011 2.315 2.316 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.286 2.286 cp_fm_redistribute_end 50 14.0 1.158 2.260 1.162 2.263 multiply_cannon_sync_h2d 27432 15.5 1.685 2.209 1.685 2.209 cp_fm_diag_elpa_base 50 14.0 1.069 2.171 1.097 2.208 calculate_dm_sparse 119 9.5 0.000 0.001 2.092 2.171 density_rs2pw 119 9.7 0.004 0.004 1.941 2.026 acc_transpose_blocks 27432 15.5 0.117 0.123 1.647 1.987 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 1.958 1.960 grid_integrate_task_list 119 12.3 1.839 1.937 1.839 1.937 jit_kernel_multiply 10 16.4 0.657 1.907 0.657 1.907 pw_transfer 1439 11.6 0.064 0.068 1.831 1.864 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.740 1.774 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.709 1.751 make_images_data 4572 15.5 0.047 0.054 1.248 1.611 prepare_preconditioner 11 7.9 0.000 0.000 1.477 1.503 make_preconditioner 11 8.9 0.000 0.000 1.477 1.503 hybrid_alltoall_any 4725 16.4 0.054 0.116 1.106 1.461 wfi_extrapolate 11 7.9 0.001 0.001 1.448 1.448 potential_pw2rs 119 12.3 0.006 0.006 1.431 1.441 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.381 1.435 fft_wrap_pw1pw2_140 487 13.2 0.159 0.168 1.388 1.421 fft3d_ps 1201 14.6 0.518 0.573 1.376 1.406 grid_collocate_task_list 119 9.7 1.286 1.354 1.286 1.354 mp_alltoall_d11v 2130 13.8 1.192 1.310 1.192 1.310 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.289 1.299 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.203 1.251 transfer_rs2pw 487 10.6 0.005 0.005 1.128 1.211 mp_sum_d 4135 12.0 0.567 1.045 0.567 1.045 mp_allgather_i34 2286 14.5 0.587 0.977 0.587 0.977 qs_energies_init_hamiltonians 11 5.9 0.004 0.011 0.950 0.952 acc_transpose_blocks_sync 82296 16.5 0.821 0.945 0.821 0.945 transfer_pw2rs 487 13.2 0.004 0.005 0.902 0.908 acc_transpose_blocks_kernels 27432 16.5 0.190 0.280 0.681 0.895 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.870 0.883 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.961000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.454545, yerr=1.827250 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 519.917568E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63490. MP_Allreduce 10155 305. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.050 32.522 32.523 qs_mol_dyn_low 1 2.0 0.003 0.004 32.172 32.179 qs_forces 11 3.9 0.002 0.003 32.103 32.104 qs_energies 11 4.9 0.002 0.006 30.558 30.561 scf_env_do_scf 11 5.9 0.001 0.001 25.830 25.831 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.325 23.326 dbcsr_multiply_generic 2286 12.5 0.094 0.096 16.956 17.062 qs_scf_new_mos 108 7.5 0.001 0.001 15.595 15.614 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.595 15.613 velocity_verlet 10 3.0 0.001 0.002 15.321 15.323 ot_scf_mini 108 9.5 0.002 0.003 14.830 14.845 multiply_cannon 2286 13.5 0.194 0.198 13.604 14.345 multiply_cannon_loop 2286 14.5 0.859 0.914 12.849 13.586 ot_mini 108 10.5 0.001 0.001 9.155 9.171 qs_ot_get_derivative 108 11.5 0.001 0.001 7.660 7.672 multiply_cannon_multrec 18288 15.5 1.888 2.951 6.970 7.374 rebuild_ks_matrix 119 8.3 0.000 0.000 6.010 6.028 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.010 6.027 dbcsr_mm_accdrv_process 38222 16.0 4.928 5.724 4.988 5.791 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.304 5.319 sum_up_and_integrate 119 10.3 0.030 0.031 3.597 3.603 integrate_v_rspace 119 11.3 0.003 0.003 3.566 3.575 init_scf_run 11 5.9 0.000 0.001 3.543 3.543 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.543 3.543 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.854 3.470 qs_ot_get_p 119 10.4 0.001 0.001 3.429 3.453 mp_waitall_1 158411 16.6 2.628 3.449 2.628 3.449 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.295 3.302 calculate_rho_elec 119 8.7 0.031 0.031 3.294 3.301 init_scf_loop 11 6.9 0.001 0.004 2.488 2.490 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.024 2.344 apply_single 119 13.6 0.000 0.000 2.024 2.344 calculate_first_density_matrix 1 7.0 0.000 0.002 2.303 2.304 qs_ot_p2m_diag 50 11.0 0.012 0.013 2.295 2.301 multiply_cannon_metrocomm3 18288 15.5 0.047 0.048 1.428 2.137 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.993 1.994 make_m2s 4572 13.5 0.045 0.046 1.858 1.982 density_rs2pw 119 9.7 0.004 0.004 1.864 1.962 make_images 4572 14.5 0.192 0.204 1.773 1.896 grid_integrate_task_list 119 12.3 1.795 1.893 1.795 1.893 pw_transfer 1439 11.6 0.065 0.069 1.851 1.864 calculate_dm_sparse 119 9.5 0.000 0.001 1.850 1.861 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.759 1.773 acc_transpose_blocks 18288 15.5 0.083 0.086 1.646 1.768 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.748 1.755 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.740 1.750 cp_fm_diag_elpa_base 50 14.0 1.716 1.727 1.738 1.748 prepare_preconditioner 11 7.9 0.000 0.000 1.715 1.718 make_preconditioner 11 8.9 0.000 0.001 1.715 1.718 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.684 1.686 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.574 1.654 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.521 1.529 mp_sum_l 7287 12.8 1.116 1.485 1.116 1.485 ot_diis_step 108 11.5 0.011 0.011 1.477 1.478 fft_wrap_pw1pw2_140 487 13.2 0.212 0.217 1.401 1.412 potential_pw2rs 119 12.3 0.007 0.009 1.379 1.388 grid_collocate_task_list 119 9.7 1.233 1.348 1.233 1.348 fft3d_ps 1201 14.6 0.527 0.545 1.327 1.342 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.185 1.189 wfi_extrapolate 11 7.9 0.001 0.001 1.185 1.185 multiply_cannon_sync_h2d 18288 15.5 1.008 1.167 1.008 1.167 transfer_rs2pw 487 10.6 0.005 0.005 1.018 1.110 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.958 0.975 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.955 0.956 make_images_data 4572 15.5 0.047 0.052 0.796 0.943 hybrid_alltoall_any 4725 16.4 0.058 0.116 0.687 0.864 acc_transpose_blocks_sync 54864 16.5 0.737 0.848 0.737 0.848 transfer_pw2rs 487 13.2 0.004 0.004 0.841 0.845 acc_transpose_blocks_kernels 18288 16.5 0.219 0.227 0.805 0.816 mp_alltoall_d11v 2130 13.8 0.693 0.809 0.693 0.809 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.777 0.780 cp_fm_cholesky_invert 11 10.9 0.760 0.764 0.760 0.764 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.678 0.743 mp_alltoall_z22v 1201 16.6 0.645 0.712 0.645 0.712 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.523000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.454545, yerr=1.157084 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 556.290048E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63489. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 36.305 36.306 qs_mol_dyn_low 1 2.0 0.003 0.004 36.076 36.085 qs_forces 11 3.9 0.003 0.006 35.947 35.948 qs_energies 11 4.9 0.001 0.005 34.245 34.251 scf_env_do_scf 11 5.9 0.000 0.001 28.985 28.986 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.649 25.649 dbcsr_multiply_generic 2286 12.5 0.098 0.108 19.829 19.966 velocity_verlet 10 3.0 0.002 0.002 18.316 18.321 qs_scf_new_mos 108 7.5 0.001 0.001 17.685 17.745 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.684 17.744 ot_scf_mini 108 9.5 0.002 0.003 16.653 16.710 multiply_cannon 2286 13.5 0.225 0.276 16.187 16.540 multiply_cannon_loop 2286 14.5 1.536 1.635 15.179 15.456 ot_mini 108 10.5 0.001 0.001 10.239 10.302 multiply_cannon_multrec 27432 15.5 2.449 3.109 9.013 9.303 qs_ot_get_derivative 108 11.5 0.001 0.001 8.379 8.440 dbcsr_mm_accdrv_process 47916 15.9 6.093 7.743 6.458 7.809 rebuild_ks_matrix 119 8.3 0.000 0.000 6.270 6.319 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.269 6.319 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.554 5.599 init_scf_run 11 5.9 0.000 0.001 3.803 3.803 scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.802 3.803 qs_ot_get_p 119 10.4 0.001 0.001 3.572 3.649 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.108 3.511 sum_up_and_integrate 119 10.3 0.035 0.037 3.451 3.458 integrate_v_rspace 119 11.3 0.003 0.003 3.416 3.424 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.291 3.332 calculate_rho_elec 119 8.7 0.040 0.046 3.291 3.331 init_scf_loop 11 6.9 0.000 0.002 3.317 3.317 acc_transpose_blocks 27432 15.5 0.123 0.129 2.432 2.531 prepare_preconditioner 11 7.9 0.000 0.000 2.480 2.488 make_preconditioner 11 8.9 0.000 0.001 2.480 2.488 calculate_first_density_matrix 1 7.0 0.001 0.008 2.434 2.437 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.092 2.419 make_m2s 4572 13.5 0.055 0.058 2.233 2.368 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.319 2.348 make_images 4572 14.5 0.276 0.334 2.124 2.258 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.100 2.231 apply_single 119 13.6 0.000 0.000 2.100 2.230 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.181 2.193 calculate_dm_sparse 119 9.5 0.000 0.000 2.137 2.187 mp_waitall_1 137007 16.6 1.669 2.175 1.669 2.175 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.936 1.937 grid_integrate_task_list 119 12.3 1.813 1.926 1.813 1.926 pw_transfer 1439 11.6 0.064 0.068 1.891 1.924 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.800 1.836 density_rs2pw 119 9.7 0.004 0.004 1.732 1.828 ot_diis_step 108 11.5 0.012 0.012 1.815 1.815 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.781 1.781 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 1.748 1.763 fft_wrap_pw1pw2_140 487 13.2 0.246 0.260 1.499 1.536 acc_transpose_blocks_sync 82296 16.5 1.446 1.533 1.446 1.533 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.514 1.522 cp_fm_diag_elpa_base 50 14.0 1.481 1.497 1.512 1.521 fft3d_ps 1201 14.6 0.557 0.610 1.317 1.342 grid_collocate_task_list 119 9.7 1.248 1.322 1.248 1.322 wfi_extrapolate 11 7.9 0.001 0.001 1.316 1.316 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.284 1.305 mp_sum_l 7287 12.8 0.988 1.301 0.988 1.301 multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.738 1.281 potential_pw2rs 119 12.3 0.009 0.009 1.240 1.243 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.233 1.242 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.156 1.157 cp_fm_upper_to_full 72 14.2 0.807 1.151 0.807 1.151 jit_kernel_multiply 6 16.6 0.297 1.097 0.297 1.097 mp_alltoall_d11v 2130 13.8 0.774 1.056 0.774 1.056 transfer_rs2pw 487 10.6 0.004 0.005 0.928 1.040 dbcsr_complete_redistribute 329 12.2 0.137 0.162 0.763 1.031 make_images_data 4572 15.5 0.047 0.051 0.807 0.935 hybrid_alltoall_any 4725 16.4 0.065 0.155 0.724 0.918 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.799 0.880 copy_fm_to_dbcsr 176 11.2 0.001 0.002 0.572 0.843 acc_transpose_blocks_kernels 27432 16.5 0.274 0.282 0.831 0.840 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.809 mp_alltoall_i22 627 13.8 0.432 0.730 0.432 0.730 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.306000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.818182, yerr=3.562894 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 613.498880E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63488. MP_Allreduce 10154 346. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.029 28.697 28.698 qs_mol_dyn_low 1 2.0 0.003 0.004 28.520 28.530 qs_forces 11 3.9 0.003 0.003 28.460 28.461 qs_energies 11 4.9 0.001 0.001 26.749 26.752 scf_env_do_scf 11 5.9 0.001 0.003 21.891 21.891 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.434 19.434 velocity_verlet 10 3.0 0.002 0.003 14.563 14.566 dbcsr_multiply_generic 2286 12.5 0.089 0.093 13.147 13.255 qs_scf_new_mos 108 7.5 0.001 0.001 11.880 11.905 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.879 11.905 ot_scf_mini 108 9.5 0.002 0.002 11.177 11.203 multiply_cannon 2286 13.5 0.223 0.229 10.593 11.102 multiply_cannon_loop 2286 14.5 0.646 0.668 9.678 9.884 ot_mini 108 10.5 0.001 0.001 6.519 6.549 multiply_cannon_multrec 9144 15.5 1.689 1.925 5.989 6.211 rebuild_ks_matrix 119 8.3 0.000 0.000 5.733 5.757 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.733 5.757 qs_ot_get_derivative 108 11.5 0.001 0.001 5.245 5.272 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.095 5.117 dbcsr_mm_accdrv_process 12550 15.8 3.615 4.222 4.184 4.265 sum_up_and_integrate 119 10.3 0.037 0.041 3.423 3.428 init_scf_run 11 5.9 0.000 0.001 3.427 3.427 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.426 3.427 integrate_v_rspace 119 11.3 0.003 0.003 3.385 3.390 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.281 3.287 calculate_rho_elec 119 8.7 0.060 0.061 3.281 3.287 qs_ot_get_p 119 10.4 0.001 0.001 2.782 2.816 init_scf_loop 11 6.9 0.000 0.000 2.435 2.436 calculate_first_density_matrix 1 7.0 0.000 0.000 2.306 2.306 mp_waitall_1 115863 16.7 1.486 1.971 1.486 1.971 pw_transfer 1439 11.6 0.065 0.067 1.940 1.951 grid_integrate_task_list 119 12.3 1.864 1.951 1.864 1.951 make_m2s 4572 13.5 0.035 0.036 1.770 1.932 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.847 1.860 make_images 4572 14.5 0.268 0.300 1.681 1.841 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.811 1.813 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.737 1.760 calculate_dm_sparse 119 9.5 0.000 0.000 1.733 1.750 density_rs2pw 119 9.7 0.004 0.004 1.674 1.716 prepare_preconditioner 11 7.9 0.000 0.000 1.705 1.711 make_preconditioner 11 8.9 0.000 0.000 1.705 1.711 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.595 1.622 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.569 1.569 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.538 1.539 fft_wrap_pw1pw2_140 487 13.2 0.323 0.331 1.526 1.537 acc_transpose_blocks 9144 15.5 0.043 0.044 1.429 1.459 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.373 1.382 jit_kernel_multiply 8 15.5 0.529 1.349 0.529 1.349 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.335 1.348 grid_collocate_task_list 119 9.7 1.297 1.330 1.297 1.330 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.281 1.289 cp_fm_diag_elpa_base 50 14.0 1.254 1.271 1.280 1.288 fft3d_ps 1201 14.6 0.563 0.575 1.260 1.269 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.222 1.263 apply_single 119 13.6 0.000 0.000 1.222 1.263 ot_diis_step 108 11.5 0.013 0.013 1.261 1.262 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.220 1.221 potential_pw2rs 119 12.3 0.010 0.011 1.208 1.210 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.128 1.133 wfi_extrapolate 11 7.9 0.001 0.001 1.072 1.072 hybrid_alltoall_any 4725 16.4 0.065 0.175 0.765 0.997 make_images_data 4572 15.5 0.042 0.046 0.765 0.948 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.928 mp_alltoall_d11v 2130 13.8 0.777 0.891 0.777 0.891 cp_fm_cholesky_invert 11 10.9 0.847 0.850 0.847 0.850 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.815 0.822 transfer_rs2pw 487 10.6 0.004 0.004 0.764 0.814 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.759 0.767 acc_transpose_blocks_sync 27432 16.5 0.723 0.753 0.723 0.753 multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.442 0.718 qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.669 0.715 mp_allgather_i34 2286 14.5 0.232 0.655 0.232 0.655 acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 0.646 0.652 transfer_pw2rs 487 13.2 0.003 0.003 0.649 0.651 mp_alltoall_z22v 1201 16.6 0.571 0.599 0.571 0.599 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.698000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=583.000000, yerr=4.264014 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 748.605440E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63723. MP_Allreduce 10154 429. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.049 42.416 42.418 qs_mol_dyn_low 1 2.0 0.003 0.003 42.131 42.139 qs_forces 11 3.9 0.002 0.002 41.805 41.805 qs_energies 11 4.9 0.001 0.001 39.813 39.816 scf_env_do_scf 11 5.9 0.001 0.001 34.173 34.173 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.366 26.368 velocity_verlet 10 3.0 0.002 0.002 24.032 24.070 dbcsr_multiply_generic 2286 12.5 0.097 0.100 18.768 19.001 qs_scf_new_mos 108 7.5 0.001 0.001 17.029 17.132 qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.028 17.131 ot_scf_mini 108 9.5 0.002 0.002 15.884 15.989 multiply_cannon 2286 13.5 0.295 0.306 14.854 15.858 multiply_cannon_loop 2286 14.5 0.850 0.862 13.610 14.617 ot_mini 108 10.5 0.001 0.001 9.665 9.783 multiply_cannon_multrec 9144 15.5 3.489 4.928 8.776 8.902 init_scf_loop 11 6.9 0.000 0.000 7.780 7.785 qs_ot_get_derivative 108 11.5 0.001 0.001 7.607 7.712 rebuild_ks_matrix 119 8.3 0.000 0.000 7.107 7.253 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.106 7.252 prepare_preconditioner 11 7.9 0.000 0.000 6.803 6.818 make_preconditioner 11 8.9 0.000 0.000 6.803 6.818 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.341 6.698 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.396 6.528 dbcsr_mm_accdrv_process 12550 15.8 4.351 6.284 5.139 6.526 cp_fm_upper_to_full 72 14.2 3.194 4.604 3.194 4.604 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.982 3.985 calculate_rho_elec 119 8.7 0.118 0.121 3.981 3.985 sum_up_and_integrate 119 10.3 0.064 0.066 3.814 3.821 integrate_v_rspace 119 11.3 0.004 0.004 3.749 3.756 init_scf_run 11 5.9 0.000 0.001 3.598 3.598 scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.598 3.598 qs_ot_get_p 119 10.4 0.001 0.001 3.328 3.471 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.735 3.167 mp_waitall_1 94719 16.7 2.150 3.147 2.150 3.147 dbcsr_complete_redistribute 329 12.2 0.289 0.293 1.986 2.803 pw_transfer 1439 11.6 0.069 0.069 2.554 2.559 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.683 2.504 make_m2s 4572 13.5 0.039 0.039 2.362 2.502 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.237 2.496 apply_single 119 13.6 0.000 0.000 2.237 2.496 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.456 2.461 make_images 4572 14.5 0.352 0.384 2.241 2.381 mp_alltoall_i22 627 13.8 1.432 2.292 1.432 2.292 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.457 2.272 calculate_dm_sparse 119 9.5 0.000 0.001 2.219 2.235 calculate_first_density_matrix 1 7.0 0.000 0.000 2.150 2.154 grid_integrate_task_list 119 12.3 2.091 2.150 2.091 2.150 multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.187 2.137 fft_wrap_pw1pw2_140 487 13.2 0.576 0.582 2.087 2.093 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.033 2.088 ot_diis_step 108 11.5 0.014 0.014 2.034 2.035 density_rs2pw 119 9.7 0.004 0.004 1.998 2.028 qs_ot_p2m_diag 50 11.0 0.043 0.044 1.955 1.956 acc_transpose_blocks 9144 15.5 0.045 0.045 1.820 1.836 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.830 1.831 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.764 1.765 mp_sum_l 7287 12.8 1.012 1.762 1.012 1.762 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.584 1.628 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.602 1.602 grid_collocate_task_list 119 9.7 1.530 1.565 1.530 1.565 fft3d_ps 1201 14.6 0.597 0.606 1.551 1.557 cp_fm_cholesky_invert 11 10.9 1.406 1.409 1.406 1.409 wfi_extrapolate 11 7.9 0.001 0.001 1.385 1.385 hybrid_alltoall_any 4725 16.4 0.090 0.150 1.104 1.328 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.320 1.320 cp_fm_diag_elpa_base 50 14.0 1.174 1.226 1.318 1.319 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.296 1.312 potential_pw2rs 119 12.3 0.014 0.014 1.243 1.246 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.240 make_images_data 4572 15.5 0.046 0.049 1.044 1.221 mp_alltoall_d11v 2130 13.8 1.155 1.191 1.155 1.191 qs_env_update_s_mstruct 11 6.9 0.002 0.004 1.097 1.112 acc_transpose_blocks_sync 27432 16.5 1.076 1.095 1.076 1.095 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.995 1.023 jit_kernel_multiply 6 15.6 0.758 1.016 0.758 1.016 qs_create_task_list 11 7.9 0.001 0.001 0.930 0.941 generate_qs_task_list 11 8.9 0.367 0.386 0.930 0.941 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.921 0.935 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.418000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=704.272727, yerr=11.560834 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 503.783424E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66212. MP_Allreduce 9776 488. MP_Sync 52 MP_Alltoall 1938 1383689. 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 0.018 0.041 80.776 80.777 qs_mol_dyn_low 1 2.0 0.003 0.004 80.388 80.398 qs_forces 11 3.9 0.003 0.003 80.301 80.301 qs_energies 11 4.9 0.001 0.001 77.472 77.496 scf_env_do_scf 11 5.9 0.001 0.001 68.679 68.682 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.302 63.302 dbcsr_multiply_generic 2055 12.4 0.106 0.108 50.481 50.695 qs_scf_new_mos 99 7.5 0.000 0.001 46.511 46.641 qs_scf_loop_do_ot 99 8.5 0.000 0.001 46.510 46.641 ot_scf_mini 99 9.5 0.002 0.002 44.138 44.261 multiply_cannon 2055 13.4 0.185 0.191 42.405 43.259 multiply_cannon_loop 2055 14.4 1.792 1.826 41.471 42.347 velocity_verlet 10 3.0 0.001 0.001 42.322 42.323 ot_mini 99 10.5 0.001 0.001 26.168 26.308 qs_ot_get_derivative 99 11.5 0.001 0.001 19.406 19.527 multiply_cannon_multrec 49320 15.4 11.405 12.126 17.416 18.282 rebuild_ks_matrix 110 8.3 0.000 0.000 14.351 14.487 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.351 14.487 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.584 12.698 mp_waitall_1 220248 16.4 10.505 11.420 10.505 11.420 multiply_cannon_sync_h2d 49320 15.4 9.592 10.096 9.592 10.096 qs_ot_get_p 110 10.4 0.001 0.001 9.538 9.664 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.297 7.897 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.223 7.674 apply_single 110 13.6 0.000 0.000 7.222 7.674 multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.440 7.661 sum_up_and_integrate 110 10.3 0.036 0.042 6.911 6.923 integrate_v_rspace 110 11.3 0.003 0.004 6.875 6.896 init_scf_run 11 5.9 0.000 0.001 6.768 6.768 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.768 6.768 ot_diis_step 99 11.5 0.005 0.006 6.558 6.558 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.485 6.506 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.182 6.325 calculate_rho_elec 110 8.6 0.021 0.025 6.181 6.325 dbcsr_mm_accdrv_process 87628 16.1 3.043 3.120 5.880 6.131 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.581 5.581 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.326 5.388 init_scf_loop 11 6.9 0.000 0.000 5.352 5.353 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.035 5.062 cp_fm_diag_elpa_base 48 14.0 5.023 5.051 5.034 5.060 mp_sum_l 6594 12.7 3.863 4.641 3.863 4.641 wfi_extrapolate 11 7.9 0.001 0.001 4.001 4.001 make_m2s 4110 13.4 0.061 0.065 3.768 3.869 calculate_dm_sparse 110 9.5 0.001 0.001 3.739 3.833 make_images 4110 14.4 0.176 0.188 3.671 3.776 multiply_cannon_metrocomm1 49320 15.4 0.068 0.071 2.318 3.635 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.593 3.597 grid_integrate_task_list 110 12.3 3.245 3.423 3.245 3.423 density_rs2pw 110 9.6 0.004 0.005 3.225 3.410 prepare_preconditioner 11 7.9 0.000 0.000 3.212 3.230 make_preconditioner 11 8.9 0.000 0.000 3.212 3.230 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.186 3.226 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.150 3.214 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.019 3.063 pw_transfer 1331 11.6 0.055 0.066 2.980 3.057 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 2.891 2.969 calculate_first_density_matrix 1 7.0 0.000 0.000 2.669 2.674 acc_transpose_blocks 49320 15.4 0.220 0.227 2.577 2.628 fft_wrap_pw1pw2_140 451 13.1 0.390 0.428 2.495 2.588 jit_kernel_multiply 13 15.9 2.553 2.580 2.553 2.580 potential_pw2rs 110 12.3 0.006 0.006 2.521 2.539 mp_alltoall_d11v 2046 13.8 2.006 2.536 2.006 2.536 grid_collocate_task_list 110 9.6 2.160 2.346 2.160 2.346 fft3d_ps 1111 14.6 0.793 0.886 2.186 2.238 mp_waitany 14300 13.8 1.817 2.051 1.817 2.051 transfer_rs2pw 451 10.6 0.005 0.006 1.822 1.971 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.896 1.916 make_images_data 4110 15.4 0.043 0.046 1.707 1.831 mp_sum_d 3889 11.9 1.283 1.800 1.283 1.800 hybrid_alltoall_any 4261 16.3 0.084 0.486 1.487 1.787 cp_fm_cholesky_invert 11 10.9 1.770 1.774 1.770 1.774 transfer_pw2rs 451 13.1 0.006 0.007 1.712 1.718 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.642 1.672 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.777000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.909091, yerr=3.146558 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 593.125376E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66430. MP_Allreduce 9775 566. MP_Sync 52 MP_Alltoall 1717 2252072. 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 0.018 0.035 68.922 68.923 qs_mol_dyn_low 1 2.0 0.004 0.004 68.685 68.696 qs_forces 11 3.9 0.003 0.004 68.612 68.612 qs_energies 11 4.9 0.001 0.001 65.272 65.275 scf_env_do_scf 11 5.9 0.000 0.001 56.653 56.656 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.172 49.172 dbcsr_multiply_generic 2055 12.4 0.114 0.117 37.960 38.147 velocity_verlet 10 3.0 0.005 0.009 36.010 36.011 qs_scf_new_mos 99 7.5 0.001 0.001 33.319 33.466 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.318 33.465 multiply_cannon 2055 13.4 0.224 0.246 31.354 32.522 ot_scf_mini 99 9.5 0.003 0.003 31.651 31.782 multiply_cannon_loop 2055 14.4 1.169 1.199 30.129 31.114 ot_mini 99 10.5 0.001 0.001 18.484 18.629 multiply_cannon_multrec 24660 15.4 6.987 8.471 14.169 15.906 rebuild_ks_matrix 110 8.3 0.000 0.000 13.516 13.636 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.516 13.636 qs_ot_get_derivative 99 11.5 0.001 0.001 12.702 12.834 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.885 11.976 mp_waitall_1 176588 16.5 7.444 9.949 7.444 9.949 multiply_cannon_metrocomm3 24660 15.4 0.071 0.074 5.071 7.887 init_scf_loop 11 6.9 0.000 0.000 7.445 7.445 multiply_cannon_sync_h2d 24660 15.4 6.358 7.356 6.358 7.356 dbcsr_mm_accdrv_process 52282 16.1 5.563 6.476 7.010 7.318 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.448 7.130 apply_single 110 13.6 0.000 0.001 6.448 7.130 qs_ot_get_p 110 10.4 0.001 0.001 6.539 6.685 sum_up_and_integrate 110 10.3 0.053 0.059 6.398 6.410 integrate_v_rspace 110 11.3 0.002 0.003 6.345 6.360 init_scf_run 11 5.9 0.000 0.001 6.209 6.210 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.209 6.210 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.899 5.912 calculate_rho_elec 110 8.6 0.039 0.047 5.898 5.912 ot_diis_step 99 11.5 0.010 0.010 5.733 5.733 prepare_preconditioner 11 7.9 0.000 0.000 5.448 5.466 make_preconditioner 11 8.9 0.000 0.000 5.448 5.466 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.720 5.408 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.026 5.184 qs_ot_p2m_diag 48 11.0 0.028 0.044 4.616 4.637 make_m2s 4110 13.4 0.057 0.061 4.191 4.600 make_images 4110 14.4 0.407 0.464 4.082 4.489 cp_dbcsr_syevd 48 12.0 0.003 0.003 4.152 4.152 pw_transfer 1331 11.6 0.066 0.073 3.531 3.664 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.587 3.600 cp_fm_diag_elpa_base 48 14.0 3.541 3.555 3.584 3.596 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.424 3.560 wfi_extrapolate 11 7.9 0.001 0.001 3.514 3.514 density_rs2pw 110 9.6 0.004 0.005 3.146 3.418 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.293 3.367 grid_integrate_task_list 110 12.3 3.173 3.363 3.173 3.363 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.290 3.291 fft_wrap_pw1pw2_140 451 13.1 0.459 0.471 2.930 3.069 calculate_dm_sparse 110 9.5 0.001 0.001 2.973 3.004 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.913 2.966 make_images_data 4110 15.4 0.049 0.053 2.283 2.698 hybrid_alltoall_any 4261 16.3 0.107 0.459 1.991 2.690 fft3d_ps 1111 14.6 1.110 1.340 2.521 2.669 calculate_first_density_matrix 1 7.0 0.000 0.000 2.599 2.602 cp_fm_cholesky_invert 11 10.9 2.531 2.537 2.531 2.537 mp_sum_l 6594 12.7 1.785 2.431 1.785 2.431 grid_collocate_task_list 110 9.6 2.166 2.316 2.166 2.316 potential_pw2rs 110 12.3 0.008 0.009 2.253 2.269 mp_alltoall_d11v 2046 13.8 1.739 2.040 1.739 2.040 acc_transpose_blocks 24660 15.4 0.119 0.122 1.994 2.025 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.959 1.985 jit_kernel_multiply 10 16.3 1.078 1.960 1.078 1.960 qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.904 1.904 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.787 1.812 transfer_rs2pw 451 10.6 0.006 0.007 1.458 1.788 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.539 1.553 mp_allgather_i34 2055 14.4 0.533 1.548 0.533 1.548 multiply_cannon_metrocomm4 22605 15.4 0.079 0.082 0.779 1.496 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.013 1.390 1.492 mp_waitany 10164 13.8 1.199 1.463 1.199 1.463 dbcsr_complete_redistribute 325 12.2 0.250 0.304 1.139 1.404 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.923000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.272727, yerr=8.068918 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 672.608256E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66421. MP_Allreduce 9774 562. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.051 59.517 59.520 qs_mol_dyn_low 1 2.0 0.003 0.003 59.128 59.140 qs_forces 11 3.9 0.003 0.006 59.061 59.063 qs_energies 11 4.9 0.003 0.008 55.888 55.892 scf_env_do_scf 11 5.9 0.001 0.002 47.832 47.833 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 39.499 39.499 velocity_verlet 10 3.0 0.001 0.002 32.166 32.167 dbcsr_multiply_generic 2055 12.4 0.107 0.110 28.612 28.907 qs_scf_new_mos 99 7.5 0.001 0.001 24.994 25.082 qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.994 25.081 ot_scf_mini 99 9.5 0.002 0.003 23.746 23.859 multiply_cannon 2055 13.4 0.215 0.235 22.439 23.626 multiply_cannon_loop 2055 14.4 0.817 0.843 21.296 22.426 ot_mini 99 10.5 0.001 0.001 13.607 13.715 rebuild_ks_matrix 110 8.3 0.000 0.000 12.101 12.253 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 12.101 12.253 multiply_cannon_multrec 16440 15.4 3.746 4.893 9.939 11.018 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.658 10.789 mp_waitall_1 139946 16.5 6.807 9.877 6.807 9.877 qs_ot_get_derivative 99 11.5 0.001 0.001 9.214 9.322 init_scf_loop 11 6.9 0.003 0.008 8.300 8.301 multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.214 7.226 prepare_preconditioner 11 7.9 0.000 0.001 6.530 6.548 make_preconditioner 11 8.9 0.000 0.002 6.530 6.548 sum_up_and_integrate 110 10.3 0.061 0.062 6.273 6.288 integrate_v_rspace 110 11.3 0.003 0.004 6.213 6.227 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.857 6.190 dbcsr_mm_accdrv_process 34862 16.1 5.282 5.721 6.032 6.138 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.676 5.686 calculate_rho_elec 110 8.6 0.058 0.059 5.675 5.686 init_scf_run 11 5.9 0.000 0.001 5.572 5.572 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.572 5.572 qs_ot_get_p 110 10.4 0.001 0.002 5.323 5.467 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.835 5.327 apply_single 110 13.6 0.000 0.000 4.834 5.327 make_m2s 4110 13.4 0.050 0.052 4.198 4.554 make_images 4110 14.4 0.399 0.520 4.083 4.439 ot_diis_step 99 11.5 0.011 0.011 4.364 4.364 multiply_cannon_sync_h2d 16440 15.4 3.272 3.975 3.272 3.975 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.215 3.771 qs_ot_p2m_diag 48 11.0 0.042 0.045 3.693 3.695 pw_transfer 1331 11.6 0.065 0.072 3.514 3.520 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.408 3.415 grid_integrate_task_list 110 12.3 3.197 3.368 3.197 3.368 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.325 3.326 density_rs2pw 110 9.6 0.004 0.005 2.916 3.183 wfi_extrapolate 11 7.9 0.001 0.001 2.969 2.969 fft_wrap_pw1pw2_140 451 13.1 0.577 0.585 2.955 2.965 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.851 2.852 make_images_data 4110 15.4 0.046 0.049 2.378 2.811 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.798 2.808 cp_fm_diag_elpa_base 48 14.0 2.733 2.762 2.796 2.807 hybrid_alltoall_any 4261 16.3 0.109 0.380 2.095 2.713 cp_fm_cholesky_invert 11 10.9 2.571 2.577 2.571 2.577 calculate_dm_sparse 110 9.5 0.001 0.001 2.526 2.557 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.002 2.491 2.544 calculate_first_density_matrix 1 7.0 0.001 0.005 2.486 2.495 qs_ot_get_derivative_diag 47 12.0 0.002 0.005 2.421 2.475 grid_collocate_task_list 110 9.6 2.219 2.395 2.219 2.395 multiply_cannon_metrocomm4 14385 15.4 0.049 0.053 0.862 2.368 fft3d_ps 1111 14.6 1.093 1.100 2.351 2.363 mp_irecv_dv 48980 15.7 0.786 2.239 0.786 2.239 potential_pw2rs 110 12.3 0.011 0.011 2.094 2.099 mp_sum_l 6594 12.7 1.380 2.070 1.380 2.070 mp_alltoall_d11v 2046 13.8 1.743 2.029 1.743 2.029 qs_energies_init_hamiltonians 11 5.9 0.001 0.004 2.022 2.025 dbcsr_complete_redistribute 325 12.2 0.329 0.368 1.447 1.875 cp_fm_upper_to_full 70 14.2 1.358 1.720 1.358 1.720 acc_transpose_blocks 16440 15.4 0.080 0.082 1.583 1.658 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.638 1.657 mp_allgather_i34 2055 14.4 0.443 1.564 0.443 1.564 transfer_rs2pw 451 10.6 0.005 0.006 1.289 1.564 cp_fm_cholesky_decompose 22 10.9 1.496 1.513 1.496 1.513 mp_waitany 17072 13.8 1.161 1.501 1.161 1.501 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.378 1.486 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.462 1.478 copy_fm_to_dbcsr 174 11.2 0.001 0.002 0.975 1.406 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.272 1.281 qs_env_update_s_mstruct 11 6.9 0.001 0.002 1.096 1.201 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.520000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=635.363636, yerr=9.993386 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 731.144192E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66419. MP_Allreduce 9774 603. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.075 65.359 65.360 qs_mol_dyn_low 1 2.0 0.003 0.004 64.963 64.974 qs_forces 11 3.9 0.004 0.009 64.892 64.894 qs_energies 11 4.9 0.002 0.006 61.513 61.517 scf_env_do_scf 11 5.9 0.001 0.002 53.110 53.113 scf_env_do_scf_inner_loop 99 6.5 0.004 0.011 41.737 41.737 velocity_verlet 10 3.0 0.002 0.002 36.756 36.758 dbcsr_multiply_generic 2055 12.4 0.113 0.122 30.634 30.935 qs_scf_new_mos 99 7.5 0.001 0.001 27.334 27.429 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.333 27.428 ot_scf_mini 99 9.5 0.003 0.003 25.653 25.749 multiply_cannon 2055 13.4 0.240 0.258 23.685 24.850 multiply_cannon_loop 2055 14.4 1.398 1.475 22.299 23.067 ot_mini 99 10.5 0.001 0.001 14.920 15.037 multiply_cannon_multrec 24660 15.4 4.082 6.745 13.009 13.997 rebuild_ks_matrix 110 8.3 0.000 0.000 11.878 11.989 qs_ks_build_kohn_sham_matrix 110 9.3 0.015 0.025 11.878 11.989 init_scf_loop 11 6.9 0.001 0.006 11.335 11.335 qs_ot_get_derivative 99 11.5 0.001 0.001 10.738 10.836 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.497 10.596 dbcsr_mm_accdrv_process 52304 16.0 7.633 9.379 8.766 9.695 prepare_preconditioner 11 7.9 0.000 0.000 9.576 9.589 make_preconditioner 11 8.9 0.000 0.002 9.575 9.589 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.841 9.264 sum_up_and_integrate 110 10.3 0.067 0.071 6.177 6.191 integrate_v_rspace 110 11.3 0.004 0.007 6.110 6.121 mp_waitall_1 121746 16.5 4.223 6.094 4.223 6.094 qs_ot_get_p 110 10.4 0.001 0.001 5.625 5.760 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.718 5.731 calculate_rho_elec 110 8.6 0.078 0.081 5.718 5.730 make_m2s 4110 13.4 0.061 0.063 5.312 5.650 init_scf_run 11 5.9 0.000 0.001 5.573 5.574 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.573 5.574 make_images 4110 14.4 0.578 0.696 5.169 5.504 cp_fm_upper_to_full 70 14.2 3.313 4.781 3.313 4.781 ot_diis_step 99 11.5 0.011 0.011 4.141 4.141 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.042 4.134 apply_single 110 13.6 0.000 0.000 4.041 4.133 qs_ot_p2m_diag 48 11.0 0.055 0.064 3.802 3.821 dbcsr_complete_redistribute 325 12.2 0.434 0.483 2.621 3.712 pw_transfer 1331 11.6 0.065 0.074 3.572 3.606 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.488 3.535 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.466 3.504 grid_integrate_task_list 110 12.3 3.282 3.424 3.282 3.424 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.326 3.377 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.242 3.243 copy_fm_to_dbcsr 174 11.2 0.001 0.002 2.111 3.202 multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.491 3.154 fft_wrap_pw1pw2_140 451 13.1 0.608 0.631 2.999 3.038 calculate_dm_sparse 110 9.5 0.001 0.001 2.984 3.024 density_rs2pw 110 9.6 0.004 0.004 2.845 3.001 wfi_extrapolate 11 7.9 0.001 0.001 2.958 2.958 make_images_data 4110 15.4 0.049 0.054 2.603 2.914 hybrid_alltoall_any 4261 16.3 0.123 0.462 2.271 2.887 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.879 2.880 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.725 2.802 mp_alltoall_i22 605 13.7 1.620 2.770 1.620 2.770 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.725 2.737 cp_fm_diag_elpa_base 48 14.0 2.581 2.637 2.723 2.735 acc_transpose_blocks 24660 15.4 0.117 0.120 2.436 2.610 cp_fm_cholesky_invert 11 10.9 2.553 2.561 2.553 2.561 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.494 2.540 multiply_cannon_sync_h2d 24660 15.4 2.375 2.534 2.375 2.534 calculate_first_density_matrix 1 7.0 0.001 0.003 2.522 2.525 grid_collocate_task_list 110 9.6 2.260 2.427 2.260 2.427 fft3d_ps 1111 14.6 1.088 1.120 2.350 2.367 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.333 2.334 potential_pw2rs 110 12.3 0.012 0.013 1.968 1.975 mp_alltoall_d11v 2046 13.8 1.725 1.910 1.725 1.910 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.788 1.822 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.711 mp_sum_l 6594 12.7 0.999 1.648 0.999 1.648 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.626 1.637 cp_fm_cholesky_decompose 22 10.9 1.572 1.604 1.572 1.604 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.545 1.561 acc_transpose_blocks_sync 73980 16.4 1.380 1.541 1.380 1.541 mp_allgather_i34 2055 14.4 0.475 1.472 0.475 1.472 multiply_cannon_metrocomm4 20550 15.4 0.063 0.067 0.873 1.414 transfer_rs2pw 451 10.6 0.005 0.006 1.179 1.373 qs_env_update_s_mstruct 11 6.9 0.033 0.048 1.250 1.370 mp_irecv_dv 62702 16.1 0.765 1.329 0.765 1.329 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.360000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.727273, yerr=8.822398 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 848.863232E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66417. MP_Allreduce 9774 644. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 54.700 54.701 qs_mol_dyn_low 1 2.0 0.003 0.003 54.387 54.396 qs_forces 11 3.9 0.003 0.003 54.070 54.070 qs_energies 11 4.9 0.001 0.001 50.438 50.443 scf_env_do_scf 11 5.9 0.000 0.001 42.247 42.247 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.647 34.648 velocity_verlet 10 3.0 0.002 0.003 31.118 31.137 dbcsr_multiply_generic 2055 12.4 0.104 0.108 22.954 23.065 qs_scf_new_mos 99 7.5 0.001 0.001 20.244 20.307 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.243 20.307 ot_scf_mini 99 9.5 0.002 0.002 19.006 19.065 multiply_cannon 2055 13.4 0.237 0.246 17.504 18.794 multiply_cannon_loop 2055 14.4 0.601 0.630 16.271 16.527 rebuild_ks_matrix 110 8.3 0.000 0.000 11.547 11.593 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.546 11.593 ot_mini 99 10.5 0.001 0.001 10.499 10.559 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.272 10.315 multiply_cannon_multrec 8220 15.4 3.177 4.561 7.576 8.608 init_scf_loop 11 6.9 0.000 0.000 7.555 7.556 mp_waitall_1 103326 16.6 5.692 7.440 5.692 7.440 qs_ot_get_derivative 99 11.5 0.001 0.001 6.772 6.835 sum_up_and_integrate 110 10.3 0.080 0.082 6.191 6.205 integrate_v_rspace 110 11.3 0.003 0.004 6.110 6.124 prepare_preconditioner 11 7.9 0.000 0.000 5.921 5.933 make_preconditioner 11 8.9 0.000 0.000 5.921 5.933 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.879 5.892 calculate_rho_elec 110 8.6 0.114 0.114 5.879 5.891 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.495 5.570 dbcsr_mm_accdrv_process 17442 15.9 3.160 4.145 4.259 5.191 init_scf_run 11 5.9 0.000 0.001 5.073 5.073 scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.073 5.073 qs_ot_get_p 110 10.4 0.001 0.001 4.559 4.634 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.050 4.530 make_m2s 4110 13.4 0.039 0.040 4.136 4.392 make_images 4110 14.4 0.647 0.706 4.006 4.258 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.770 3.812 apply_single 110 13.6 0.000 0.000 3.770 3.812 pw_transfer 1331 11.6 0.065 0.071 3.777 3.785 ot_diis_step 99 11.5 0.012 0.012 3.704 3.704 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.669 3.682 grid_integrate_task_list 110 12.3 3.387 3.500 3.387 3.500 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.233 3.236 fft_wrap_pw1pw2_140 451 13.1 0.776 0.787 3.185 3.201 density_rs2pw 110 9.6 0.004 0.004 2.857 2.958 cp_dbcsr_syevd 48 12.0 0.003 0.003 2.900 2.900 cp_fm_cholesky_invert 11 10.9 2.831 2.834 2.831 2.834 wfi_extrapolate 11 7.9 0.001 0.001 2.688 2.688 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.666 2.666 hybrid_alltoall_any 4261 16.3 0.200 0.854 2.245 2.660 grid_collocate_task_list 110 9.6 2.368 2.527 2.368 2.527 make_images_data 4110 15.4 0.041 0.046 2.199 2.524 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.505 2.507 calculate_dm_sparse 110 9.5 0.001 0.001 2.467 2.506 multiply_cannon_sync_h2d 8220 15.4 2.355 2.496 2.355 2.496 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.347 2.355 cp_fm_diag_elpa_base 48 14.0 2.293 2.314 2.345 2.353 fft3d_ps 1111 14.6 1.139 1.155 2.336 2.352 calculate_first_density_matrix 1 7.0 0.000 0.000 2.291 2.292 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.134 2.154 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.976 2.021 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.788 2.001 potential_pw2rs 110 12.3 0.015 0.015 1.934 1.938 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.885 1.919 mp_alltoall_d11v 2046 13.8 1.734 1.905 1.734 1.905 cp_fm_cholesky_decompose 22 10.9 1.624 1.643 1.624 1.643 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.603 1.607 qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.493 1.605 dbcsr_complete_redistribute 325 12.2 0.576 0.594 1.437 1.520 mp_allgather_i34 2055 14.4 0.405 1.447 0.405 1.447 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.433 1.445 acc_transpose_blocks 8220 15.4 0.040 0.041 1.369 1.420 jit_kernel_multiply 8 15.4 0.779 1.373 0.779 1.373 qs_create_task_list 11 7.9 0.000 0.001 1.210 1.312 generate_qs_task_list 11 8.9 0.374 0.441 1.210 1.311 multiply_cannon_metrocomm4 6165 15.4 0.019 0.021 0.479 1.284 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.212 1.243 mp_irecv_dv 24056 15.7 0.451 1.236 0.451 1.236 transfer_rs2pw 451 10.6 0.005 0.005 1.088 1.209 mp_waitany 9240 13.8 1.041 1.166 1.041 1.166 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.701000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=802.181818, yerr=10.381961 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 1.374339E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67098. MP_Allreduce 9752 812. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.047 0.072 87.831 87.837 qs_mol_dyn_low 1 2.0 0.003 0.005 87.492 87.502 qs_forces 11 3.9 0.003 0.003 86.782 86.783 qs_energies 11 4.9 0.001 0.001 82.660 82.663 scf_env_do_scf 11 5.9 0.001 0.001 72.731 72.732 velocity_verlet 10 3.0 0.005 0.006 56.147 56.234 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.489 44.491 dbcsr_multiply_generic 2055 12.4 0.119 0.124 29.882 30.174 init_scf_loop 11 6.9 0.000 0.000 28.171 28.174 qs_scf_new_mos 99 7.5 0.001 0.001 27.288 27.374 qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.287 27.373 prepare_preconditioner 11 7.9 0.000 0.000 26.172 26.186 make_preconditioner 11 8.9 0.000 0.000 26.172 26.186 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.238 25.642 ot_scf_mini 99 9.5 0.002 0.002 25.490 25.573 multiply_cannon 2055 13.4 0.334 0.351 22.725 23.242 multiply_cannon_loop 2055 14.4 0.831 0.841 20.891 21.451 cp_fm_upper_to_full 70 14.2 12.610 18.273 12.610 18.273 ot_mini 99 10.5 0.001 0.001 14.638 14.715 rebuild_ks_matrix 110 8.3 0.000 0.000 13.611 13.713 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.611 13.712 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.342 12.434 dbcsr_complete_redistribute 325 12.2 1.018 1.042 7.482 10.716 multiply_cannon_multrec 8220 15.4 4.112 4.237 9.792 10.051 qs_ot_get_derivative 99 11.5 0.001 0.001 9.823 9.904 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.478 9.716 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.918 9.119 mp_waitall_1 84994 16.7 7.707 8.888 7.707 8.888 mp_alltoall_i22 605 13.7 5.554 8.829 5.554 8.829 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.993 7.030 calculate_rho_elec 110 8.6 0.225 0.225 6.993 7.030 sum_up_and_integrate 110 10.3 0.150 0.151 6.785 6.801 integrate_v_rspace 110 11.3 0.004 0.004 6.635 6.650 make_m2s 4110 13.4 0.045 0.045 5.356 5.901 dbcsr_mm_accdrv_process 11614 15.7 3.921 4.131 5.531 5.750 make_images 4110 14.4 0.882 0.935 5.166 5.711 init_scf_run 11 5.9 0.000 0.001 5.682 5.682 scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.681 5.682 qs_ot_get_p 110 10.4 0.001 0.001 5.569 5.664 multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.049 5.512 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.922 5.452 apply_single 110 13.6 0.000 0.000 4.921 5.452 cp_fm_cholesky_invert 11 10.9 5.151 5.155 5.151 5.155 pw_transfer 1331 11.6 0.075 0.075 4.854 4.866 ot_diis_step 99 11.5 0.015 0.016 4.799 4.799 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.737 4.749 fft_wrap_pw1pw2_140 451 13.1 1.276 1.280 4.147 4.159 qs_ot_p2m_diag 48 11.0 0.151 0.156 3.966 3.973 grid_integrate_task_list 110 12.3 3.677 3.744 3.677 3.744 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.646 3.648 hybrid_alltoall_any 4261 16.3 0.263 0.566 2.852 3.600 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.025 3.502 make_images_data 4110 15.4 0.045 0.049 2.835 3.493 density_rs2pw 110 9.6 0.004 0.004 3.452 3.464 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.448 3.448 wfi_extrapolate 11 7.9 0.001 0.001 3.306 3.306 calculate_dm_sparse 110 9.5 0.001 0.001 3.170 3.196 multiply_cannon_sync_h2d 8220 15.4 3.117 3.139 3.117 3.139 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.898 2.900 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.865 2.865 cp_fm_diag_elpa_base 48 14.0 2.325 2.528 2.863 2.863 fft3d_ps 1111 14.6 1.301 1.308 2.793 2.803 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.655 2.699 grid_collocate_task_list 110 9.6 2.667 2.677 2.667 2.677 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.382 2.416 calculate_first_density_matrix 1 7.0 0.000 0.000 2.262 2.263 qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.171 2.220 potential_pw2rs 110 12.3 0.021 0.021 2.198 2.207 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.106 2.178 mp_alltoall_d11v 2046 13.8 2.047 2.104 2.047 2.104 cp_fm_cholesky_decompose 22 10.9 1.944 1.956 1.944 1.956 qs_create_task_list 11 7.9 0.001 0.001 1.879 1.924 generate_qs_task_list 11 8.9 0.731 0.783 1.878 1.923 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.867 1.877 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.770 1.824 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.837000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1239.545455, yerr=51.616353 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 630.263808E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175954870160 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 57905. MP_Allreduce 11059 797. MP_Sync 87 MP_Alltoall 2226 3864136. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.029 206.678 206.679 qs_mol_dyn_low 1 2.0 0.004 0.004 206.252 206.267 qs_forces 11 3.9 0.005 0.005 206.158 206.159 qs_energies 11 4.9 0.001 0.001 200.574 200.587 scf_env_do_scf 11 5.9 0.001 0.001 184.134 184.138 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 163.841 163.843 dbcsr_multiply_generic 2507 12.6 0.179 0.183 125.783 126.993 qs_scf_new_mos 117 7.6 0.001 0.001 124.524 124.801 qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.524 124.800 velocity_verlet 10 3.0 0.004 0.012 123.723 123.724 ot_scf_mini 117 9.6 0.003 0.003 117.781 118.042 multiply_cannon 2507 13.6 0.239 0.247 101.883 104.421 multiply_cannon_loop 2507 14.6 2.419 2.488 99.747 102.063 ot_mini 117 10.6 0.001 0.001 66.400 66.641 multiply_cannon_multrec 60168 15.6 31.922 33.621 41.710 43.570 qs_ot_get_derivative 117 11.6 0.001 0.001 41.391 41.639 rebuild_ks_matrix 128 8.3 0.001 0.001 33.503 33.834 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.502 33.834 mp_waitall_1 267128 16.5 28.938 31.850 28.938 31.850 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.087 30.373 qs_ot_get_p 128 10.4 0.001 0.001 29.133 29.591 multiply_cannon_sync_h2d 60168 15.6 26.329 28.312 26.329 28.312 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.477 25.466 apply_single 128 13.6 0.001 0.001 24.477 25.466 ot_diis_step 117 11.6 0.008 0.008 24.757 24.758 qs_ot_p2m_diag 83 11.4 0.079 0.091 22.527 22.582 init_scf_loop 11 6.9 0.000 0.000 20.221 20.223 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.902 20.122 cp_dbcsr_syevd 83 12.4 0.005 0.005 19.799 19.800 multiply_cannon_metrocomm3 60168 15.6 0.118 0.123 16.360 18.478 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.876 16.909 cp_fm_diag_elpa_base 83 14.4 16.810 16.840 16.872 16.906 prepare_preconditioner 11 7.9 0.000 0.000 15.659 15.710 make_preconditioner 11 8.9 0.000 0.000 15.659 15.710 make_full_inverse_cholesky 11 9.9 0.000 0.000 14.915 15.113 make_m2s 5014 13.6 0.105 0.115 13.678 13.993 sum_up_and_integrate 128 10.3 0.089 0.107 13.948 13.965 integrate_v_rspace 128 11.3 0.004 0.005 13.859 13.877 make_images 5014 14.6 0.396 0.415 13.495 13.824 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.049 13.242 calculate_rho_elec 128 8.7 0.045 0.064 13.049 13.241 init_scf_run 11 5.9 0.000 0.001 12.318 12.318 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.317 12.318 mp_sum_l 7950 12.9 8.960 10.085 8.960 10.085 dbcsr_mm_accdrv_process 124484 16.2 4.734 4.839 9.359 9.853 wfi_extrapolate 11 7.9 0.001 0.001 9.124 9.124 cp_fm_cholesky_invert 11 10.9 8.911 8.919 8.911 8.919 calculate_dm_sparse 128 9.5 0.001 0.001 8.558 8.679 multiply_cannon_metrocomm1 60168 15.6 0.098 0.102 6.159 8.282 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.056 8.182 qs_ot_get_orbitals 117 10.6 0.001 0.001 8.080 8.161 pw_transfer 1547 11.6 0.074 0.093 7.525 7.697 make_images_data 5014 15.6 0.067 0.073 6.723 7.648 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.323 7.494 grid_integrate_task_list 128 12.3 7.024 7.440 7.024 7.440 hybrid_alltoall_any 5200 16.5 0.295 2.256 5.908 7.180 density_rs2pw 128 9.7 0.006 0.007 6.679 7.099 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.628 6.639 fft_wrap_pw1pw2_140 523 13.2 1.136 1.185 6.466 6.632 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.751 5.831 fft3d_ps 1291 14.7 2.191 2.844 5.317 5.644 grid_collocate_task_list 128 9.7 4.838 5.211 4.838 5.211 mp_alltoall_d11v 2415 14.1 4.282 5.188 4.282 5.188 cp_fm_cholesky_decompose 22 10.9 4.593 4.608 4.593 4.608 potential_pw2rs 128 12.3 0.009 0.010 4.458 4.480 mp_sum_d 4465 12.1 3.465 4.249 3.465 4.249 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.679000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.909091, yerr=6.156365 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.166472E+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 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 846.852096E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069300E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453843137296 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58284. MP_Allreduce 11071 960. MP_Sync 86 MP_Alltoall 1955 4983947. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.024 0.045 188.412 188.414 qs_mol_dyn_low 1 2.0 0.004 0.005 187.932 187.946 qs_forces 11 3.9 0.006 0.018 187.779 187.782 qs_energies 11 4.9 0.001 0.002 181.013 181.021 scf_env_do_scf 11 5.9 0.001 0.003 164.653 164.663 scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.037 132.039 velocity_verlet 10 3.0 0.002 0.002 118.052 118.055 dbcsr_multiply_generic 2485 12.5 0.187 0.192 96.659 97.962 qs_scf_new_mos 116 7.6 0.001 0.001 93.877 94.453 qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.876 94.453 ot_scf_mini 116 9.6 0.004 0.004 89.087 89.706 multiply_cannon 2485 13.5 0.499 0.559 76.659 81.614 multiply_cannon_loop 2485 14.5 1.564 1.635 73.348 76.053 ot_mini 116 10.6 0.001 0.001 49.974 50.529 mp_waitall_1 212858 16.6 24.085 38.426 24.085 38.426 multiply_cannon_multrec 29820 15.5 20.626 24.795 31.171 35.767 rebuild_ks_matrix 127 8.3 0.001 0.001 32.013 32.785 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.019 32.012 32.784 init_scf_loop 11 6.9 0.000 0.000 32.525 32.526 qs_ks_update_qs_env 127 7.6 0.001 0.001 28.751 29.444 qs_ot_get_derivative 116 11.6 0.001 0.002 27.994 28.615 prepare_preconditioner 11 7.9 0.000 0.000 28.223 28.290 make_preconditioner 11 8.9 0.000 0.000 28.222 28.290 multiply_cannon_metrocomm3 29820 15.5 0.095 0.103 15.783 28.234 make_full_inverse_cholesky 11 9.9 0.000 0.000 26.919 27.472 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.075 23.223 apply_single 127 13.6 0.001 0.001 22.075 23.223 qs_ot_get_p 127 10.4 0.001 0.001 21.322 21.966 ot_diis_step 116 11.6 0.014 0.015 21.805 21.807 multiply_cannon_sync_h2d 29820 15.5 17.728 20.152 17.728 20.152 qs_ot_p2m_diag 82 11.4 0.186 0.214 16.460 16.493 cp_fm_cholesky_invert 11 10.9 16.461 16.474 16.461 16.474 make_m2s 4970 13.5 0.089 0.094 14.095 15.725 make_images 4970 14.5 1.159 1.354 13.887 15.519 cp_dbcsr_syevd 82 12.4 0.005 0.006 15.259 15.261 sum_up_and_integrate 127 10.3 0.115 0.133 13.922 13.951 integrate_v_rspace 127 11.3 0.004 0.006 13.806 13.841 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.267 13.299 calculate_rho_elec 127 8.7 0.086 0.103 13.267 13.298 cp_fm_diag_elpa 82 13.4 0.000 0.001 12.128 12.162 cp_fm_diag_elpa_base 82 14.4 11.878 11.969 12.122 12.151 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.043 11.492 init_scf_run 11 5.9 0.000 0.001 11.488 11.490 scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.488 11.489 multiply_cannon_metrocomm4 27335 15.5 0.105 0.120 3.892 10.928 dbcsr_mm_accdrv_process 61726 16.2 5.384 6.788 9.998 10.576 mp_irecv_dv 68888 16.3 3.686 10.520 3.686 10.520 make_images_data 4970 15.5 0.067 0.075 8.296 10.394 hybrid_alltoall_any 5155 16.4 0.348 1.490 7.084 9.420 pw_transfer 1535 11.6 0.084 0.102 8.520 8.580 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.298 8.361 wfi_extrapolate 11 7.9 0.001 0.001 8.347 8.347 grid_integrate_task_list 127 12.3 7.127 7.516 7.127 7.516 fft_wrap_pw1pw2_140 519 13.2 1.214 1.240 7.342 7.426 density_rs2pw 127 9.7 0.006 0.007 7.022 7.406 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.283 7.035 cp_fm_cholesky_decompose 22 10.9 6.818 6.896 6.818 6.896 calculate_dm_sparse 127 9.5 0.001 0.002 6.474 6.602 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.077 6.086 mp_sum_l 7884 12.9 4.124 6.011 4.124 6.011 fft3d_ps 1281 14.7 2.819 3.059 5.866 6.003 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.370 5.432 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.176 5.378 grid_collocate_task_list 127 9.7 4.962 5.354 4.962 5.354 mp_allgather_i34 2485 14.5 1.845 5.066 1.845 5.066 mp_alltoall_d11v 2401 14.1 4.122 4.757 4.122 4.757 potential_pw2rs 127 12.3 0.015 0.018 4.463 4.487 dbcsr_complete_redistribute 393 12.7 0.774 0.871 3.181 4.033 mp_sum_d 4449 12.1 2.624 3.938 2.624 3.938 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.414000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=806.636364, yerr=2.962576 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796579E+12 0.0% 0.0% 100.0% flops max/rank 2.906045E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500928 0.0% 0.0% 100.0% number of processed stacks 3951168 0.0% 0.0% 100.0% average stack size 0.0 0.0 1697.1 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 951.398400E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1033760 MPI messages size (bytes): total size 2.695213E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.607194E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 279168 36591108096 131072 < size <= 4194304 654272 987691483136 4194304 < size <= 16777216 65184 925172905552 16777216 < size 28448 745747251200 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3997 58278. MP_Allreduce 11070 1000. 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 0.026 0.041 172.509 172.511 qs_mol_dyn_low 1 2.0 0.003 0.004 171.998 172.014 qs_forces 11 3.9 0.004 0.005 171.902 171.904 qs_energies 11 4.9 0.002 0.009 165.355 165.366 scf_env_do_scf 11 5.9 0.001 0.004 149.885 149.886 scf_env_do_scf_inner_loop 116 6.6 0.004 0.009 115.560 115.561 velocity_verlet 10 3.0 0.001 0.002 110.209 110.212 dbcsr_multiply_generic 2485 12.5 0.177 0.182 81.199 82.290 qs_scf_new_mos 116 7.6 0.001 0.001 79.074 79.421 qs_scf_loop_do_ot 116 8.6 0.001 0.002 79.073 79.420 ot_scf_mini 116 9.6 0.003 0.005 74.848 75.232 multiply_cannon 2485 13.5 0.504 0.524 61.874 66.200 multiply_cannon_loop 2485 14.5 1.135 1.190 58.855 61.428 ot_mini 116 10.6 0.001 0.001 42.124 42.494 mp_waitall_1 169034 16.6 24.527 34.281 24.527 34.281 init_scf_loop 11 6.9 0.001 0.006 34.227 34.228 rebuild_ks_matrix 127 8.3 0.001 0.001 29.905 30.406 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 29.905 30.406 prepare_preconditioner 11 7.9 0.000 0.001 30.240 30.297 make_preconditioner 11 8.9 0.000 0.002 30.240 30.297 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.914 29.288 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.921 27.379 multiply_cannon_multrec 19880 15.5 12.913 15.842 22.257 25.235 multiply_cannon_metrocomm3 19880 15.5 0.062 0.065 15.389 24.216 qs_ot_get_derivative 116 11.6 0.001 0.002 22.455 22.835 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.788 20.921 apply_single 127 13.6 0.001 0.001 19.788 20.921 ot_diis_step 116 11.6 0.017 0.018 19.561 19.562 qs_ot_get_p 127 10.4 0.001 0.001 18.178 18.597 make_m2s 4970 13.5 0.079 0.085 14.459 15.745 make_images 4970 14.5 1.145 1.245 14.228 15.515 multiply_cannon_sync_h2d 19880 15.5 13.384 14.852 13.384 14.852 cp_fm_cholesky_invert 11 10.9 14.055 14.063 14.055 14.063 qs_ot_p2m_diag 82 11.4 0.262 0.269 14.047 14.055 sum_up_and_integrate 127 10.3 0.131 0.144 13.811 13.838 integrate_v_rspace 127 11.3 0.004 0.004 13.680 13.712 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.265 13.291 calculate_rho_elec 127 8.7 0.129 0.144 13.264 13.291 cp_dbcsr_syevd 82 12.4 0.005 0.005 13.010 13.011 init_scf_run 11 5.9 0.000 0.001 10.468 10.468 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.468 10.468 make_images_data 4970 15.5 0.063 0.074 8.689 10.347 cp_fm_diag_elpa 82 13.4 0.000 0.001 9.909 9.927 cp_fm_diag_elpa_base 82 14.4 9.513 9.673 9.906 9.924 hybrid_alltoall_any 5155 16.4 0.447 2.028 7.471 9.515 multiply_cannon_metrocomm4 17395 15.5 0.067 0.078 3.493 9.485 mp_irecv_dv 49801 16.2 3.363 9.222 3.363 9.222 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.792 9.087 dbcsr_mm_accdrv_process 41158 16.2 5.595 5.953 8.807 8.959 pw_transfer 1535 11.6 0.084 0.100 8.519 8.617 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.298 8.400 grid_integrate_task_list 127 12.3 7.229 7.699 7.229 7.699 fft_wrap_pw1pw2_140 519 13.2 1.302 1.344 7.400 7.511 wfi_extrapolate 11 7.9 0.001 0.001 7.409 7.409 density_rs2pw 127 9.7 0.006 0.006 6.734 7.371 cp_fm_cholesky_decompose 22 10.9 7.143 7.171 7.143 7.171 cp_fm_upper_to_full 104 14.8 5.618 7.058 5.618 7.058 dbcsr_complete_redistribute 393 12.7 1.177 1.212 4.538 6.269 calculate_dm_sparse 127 9.5 0.001 0.001 5.840 5.980 fft3d_ps 1281 14.7 2.736 2.955 5.684 5.750 grid_collocate_task_list 127 9.7 5.110 5.474 5.110 5.474 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.467 5.474 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.529 5.232 copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.383 5.111 mp_allgather_i34 2485 14.5 1.532 4.747 1.532 4.747 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.563 4.695 mp_alltoall_d11v 2401 14.1 4.230 4.686 4.230 4.686 mp_sum_l 7884 12.9 3.057 4.401 3.057 4.401 potential_pw2rs 127 12.3 0.020 0.022 4.263 4.275 transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.307 4.020 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.909 3.939 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 3.736 3.738 mp_alltoall_i22 712 14.1 1.864 3.705 1.864 3.705 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.481 3.525 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=172.511000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=899.090909, yerr=9.894485 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 4.353791E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.143689E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770320E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379475120 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 58205. MP_Allreduce 11082 1082. MP_Sync 87 MP_Alltoall 1712 12503107. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.109 189.018 189.019 qs_mol_dyn_low 1 2.0 0.003 0.003 188.505 188.524 qs_forces 11 3.9 0.004 0.005 188.240 188.247 qs_energies 11 4.9 0.002 0.008 181.155 181.167 scf_env_do_scf 11 5.9 0.001 0.002 164.344 164.353 velocity_verlet 10 3.0 0.002 0.003 125.011 125.021 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.115 118.116 qs_scf_new_mos 117 7.6 0.001 0.001 81.851 82.130 qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.850 82.129 dbcsr_multiply_generic 2507 12.6 0.187 0.197 80.532 81.302 ot_scf_mini 117 9.6 0.003 0.003 77.252 77.557 multiply_cannon 2507 13.6 0.550 0.590 55.664 58.126 multiply_cannon_loop 2507 14.6 1.814 1.914 52.057 53.697 init_scf_loop 11 6.9 0.002 0.007 46.104 46.105 ot_mini 117 10.6 0.001 0.001 42.934 43.227 prepare_preconditioner 11 7.9 0.000 0.000 41.997 42.010 make_preconditioner 11 8.9 0.000 0.001 41.997 42.010 make_full_inverse_cholesky 11 9.9 0.013 0.023 35.735 40.673 multiply_cannon_multrec 30084 15.6 13.856 19.150 26.762 31.676 rebuild_ks_matrix 128 8.3 0.001 0.001 29.334 29.588 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 29.333 29.588 mp_waitall_1 147882 16.7 16.999 26.962 16.999 26.962 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.492 26.717 qs_ot_get_derivative 117 11.6 0.001 0.002 23.380 23.686 make_m2s 5014 13.6 0.097 0.101 20.408 21.073 make_images 5014 14.6 1.956 2.287 20.097 20.770 qs_ot_get_p 128 10.4 0.001 0.002 20.434 20.747 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 18.900 19.586 apply_single 128 13.6 0.001 0.001 18.899 19.586 ot_diis_step 117 11.6 0.018 0.019 19.420 19.422 cp_fm_upper_to_full 105 14.8 11.335 16.681 11.335 16.681 qs_ot_p2m_diag 83 11.4 0.342 0.390 16.191 16.246 cp_fm_cholesky_invert 11 10.9 16.116 16.125 16.116 16.125 multiply_cannon_metrocomm3 30084 15.6 0.049 0.052 6.148 14.787 cp_dbcsr_syevd 83 12.4 0.005 0.006 14.776 14.778 sum_up_and_integrate 128 10.3 0.140 0.151 14.057 14.089 integrate_v_rspace 128 11.3 0.004 0.004 13.917 13.952 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.700 13.739 calculate_rho_elec 128 8.7 0.173 0.189 13.699 13.738 dbcsr_mm_accdrv_process 62264 16.2 8.430 9.207 12.478 12.975 dbcsr_complete_redistribute 395 12.7 1.507 1.630 9.020 12.738 make_images_data 5014 15.6 0.067 0.074 10.956 12.358 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.502 11.517 cp_fm_diag_elpa_base 83 14.4 10.541 10.871 11.496 11.509 copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.640 11.359 hybrid_alltoall_any 5200 16.5 0.532 2.226 9.755 11.329 multiply_cannon_sync_h2d 30084 15.6 10.534 11.293 10.534 11.293 init_scf_run 11 5.9 0.000 0.001 10.826 10.827 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.825 10.827 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.852 10.096 transfer_fm_to_dbcsr 11 9.9 0.001 0.004 6.237 9.852 mp_alltoall_i22 716 14.1 5.506 9.134 5.506 9.134 pw_transfer 1547 11.6 0.085 0.100 8.944 9.024 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.717 8.805 fft_wrap_pw1pw2_140 523 13.2 1.453 1.490 7.753 7.850 grid_integrate_task_list 128 12.3 7.558 7.812 7.558 7.812 wfi_extrapolate 11 7.9 0.001 0.001 7.713 7.713 cp_fm_cholesky_decompose 22 10.9 7.555 7.657 7.555 7.657 multiply_cannon_metrocomm4 25070 15.6 0.086 0.097 2.694 7.170 density_rs2pw 128 9.7 0.006 0.006 6.762 7.015 mp_irecv_dv 76098 16.2 2.537 6.882 2.537 6.882 calculate_dm_sparse 128 9.5 0.001 0.001 6.312 6.400 fft3d_ps 1291 14.7 2.845 2.934 5.888 5.953 grid_collocate_task_list 128 9.7 5.284 5.675 5.284 5.675 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.525 5.576 mp_alltoall_d11v 2415 14.1 4.854 5.307 4.854 5.307 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.494 4.597 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 4.465 4.467 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.406 4.466 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.243 4.309 potential_pw2rs 128 12.3 0.023 0.023 4.281 4.301 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.019000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1078.181818, yerr=20.914624 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 1.538961E+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 3995 58302. MP_Allreduce 11065 1167. MP_Sync 86 MP_Alltoall 1700 18828174. MP_SendRecv 3810 122880. MP_ISendRecv 3810 122880. MP_Wait 16000 MP_ISend 10600 423612. MP_IRecv 10600 423612. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.022 0.034 169.347 169.348 qs_mol_dyn_low 1 2.0 0.003 0.004 168.948 168.962 qs_forces 11 3.9 0.004 0.005 166.983 166.985 qs_energies 11 4.9 0.001 0.001 159.525 159.531 scf_env_do_scf 11 5.9 0.001 0.002 142.169 142.178 velocity_verlet 10 3.0 0.002 0.002 111.690 111.810 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 106.669 106.669 dbcsr_multiply_generic 2485 12.5 0.178 0.189 71.074 71.392 qs_scf_new_mos 116 7.6 0.001 0.001 70.452 70.551 qs_scf_loop_do_ot 116 8.6 0.001 0.001 70.451 70.550 ot_scf_mini 116 9.6 0.003 0.004 66.060 66.115 multiply_cannon 2485 13.5 0.555 0.594 52.697 56.041 multiply_cannon_loop 2485 14.5 0.795 0.833 49.758 50.456 ot_mini 116 10.6 0.001 0.001 36.868 36.922 init_scf_loop 11 6.9 0.000 0.000 35.349 35.350 prepare_preconditioner 11 7.9 0.000 0.000 31.527 31.555 make_preconditioner 11 8.9 0.000 0.000 31.527 31.555 mp_waitall_1 124680 16.7 24.212 30.444 24.212 30.444 make_full_inverse_cholesky 11 9.9 0.017 0.028 29.472 29.738 rebuild_ks_matrix 127 8.3 0.001 0.001 28.768 28.847 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.768 28.847 qs_ks_update_qs_env 127 7.6 0.001 0.001 26.186 26.251 multiply_cannon_multrec 9940 15.5 10.306 14.636 17.863 21.038 qs_ot_get_derivative 116 11.6 0.001 0.002 20.080 20.142 multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.388 19.784 cp_fm_cholesky_invert 11 10.9 18.036 18.042 18.036 18.042 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.836 16.950 apply_single 127 13.6 0.001 0.001 16.836 16.950 ot_diis_step 116 11.6 0.019 0.020 16.719 16.719 qs_ot_get_p 127 10.4 0.001 0.001 16.623 16.703 make_m2s 4970 13.5 0.066 0.069 14.546 15.457 make_images 4970 14.5 2.150 2.564 14.243 15.145 sum_up_and_integrate 127 10.3 0.180 0.190 13.988 14.035 integrate_v_rspace 127 11.3 0.004 0.004 13.808 13.861 qs_rho_update_rho_low 127 7.7 0.001 0.001 13.751 13.783 calculate_rho_elec 127 8.7 0.254 0.265 13.751 13.783 qs_ot_p2m_diag 82 11.4 0.489 0.495 12.949 12.965 cp_dbcsr_syevd 82 12.4 0.005 0.006 11.805 11.806 multiply_cannon_sync_h2d 9940 15.5 10.836 11.204 10.836 11.204 init_scf_run 11 5.9 0.000 0.001 10.539 10.539 scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.539 10.539 hybrid_alltoall_any 5155 16.4 0.836 3.753 8.245 9.694 make_images_data 4970 15.5 0.056 0.065 8.376 9.681 pw_transfer 1535 11.6 0.084 0.092 9.135 9.159 cp_fm_diag_elpa 82 13.4 0.000 0.000 8.981 8.991 cp_fm_diag_elpa_base 82 14.4 8.749 8.822 8.977 8.988 fft_wrap_pw1pw2 1281 12.7 0.010 0.010 8.915 8.947 grid_integrate_task_list 127 12.3 7.706 7.984 7.706 7.984 cp_fm_cholesky_decompose 22 10.9 7.844 7.968 7.844 7.968 fft_wrap_pw1pw2_140 519 13.2 1.801 1.837 7.924 7.955 dbcsr_mm_accdrv_process 20590 16.1 3.190 4.417 7.205 7.919 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.839 7.875 wfi_extrapolate 11 7.9 0.001 0.001 7.456 7.456 multiply_cannon_metrocomm1 9940 15.5 0.029 0.031 4.224 7.361 density_rs2pw 127 9.7 0.006 0.006 6.547 6.857 calculate_dm_sparse 127 9.5 0.001 0.001 6.076 6.151 grid_collocate_task_list 127 9.7 5.526 5.812 5.526 5.812 fft3d_ps 1281 14.7 2.742 2.815 5.654 5.697 dbcsr_complete_redistribute 393 12.7 2.133 2.204 5.207 5.591 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.229 5.265 qs_energies_init_hamiltonians 11 5.9 0.002 0.004 5.236 5.237 mp_alltoall_d11v 2401 14.1 4.482 4.889 4.482 4.889 mp_allgather_i34 2485 14.5 1.149 4.546 1.149 4.546 potential_pw2rs 127 12.3 0.026 0.026 4.144 4.159 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.078 4.143 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.600 3.933 copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.363 3.681 multiply_cannon_metrocomm4 7455 15.5 0.027 0.029 1.699 3.680 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.545 3.620 mp_irecv_dv 28618 15.9 1.658 3.602 1.658 3.602 qs_ot_get_orbitals 116 10.6 0.001 0.001 3.524 3.554 copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.465 3.549 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.479 3.493 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.348000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1449.272727, yerr=30.307788 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 3.200545E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59136. MP_Allreduce 11082 1503. MP_Sync 87 MP_Alltoall 1712 36974125. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.025 0.048 288.665 288.666 qs_mol_dyn_low 1 2.0 0.003 0.004 288.126 288.140 qs_forces 11 3.9 0.005 0.005 288.019 288.022 qs_energies 11 4.9 0.001 0.001 279.212 279.225 scf_env_do_scf 11 5.9 0.001 0.002 256.826 256.833 velocity_verlet 10 3.0 0.002 0.003 208.999 209.007 scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 133.166 133.168 init_scf_loop 11 6.9 0.000 0.000 123.386 123.388 prepare_preconditioner 11 7.9 0.000 0.000 118.552 118.571 make_preconditioner 11 8.9 0.000 0.000 118.552 118.571 make_full_inverse_cholesky 11 9.9 0.037 0.039 94.976 115.712 qs_scf_new_mos 117 7.6 0.001 0.001 89.754 89.805 qs_scf_loop_do_ot 117 8.6 0.001 0.001 89.753 89.804 ot_scf_mini 117 9.6 0.004 0.004 84.885 84.898 dbcsr_multiply_generic 2507 12.6 0.212 0.224 81.667 82.070 cp_fm_upper_to_full 105 14.8 52.856 75.438 52.856 75.438 multiply_cannon 2507 13.6 0.680 0.724 58.706 60.244 multiply_cannon_loop 2507 14.6 1.052 1.060 54.695 55.892 ot_mini 117 10.6 0.001 0.001 43.875 43.888 dbcsr_complete_redistribute 395 12.7 4.002 4.036 29.527 42.293 copy_fm_to_dbcsr 209 11.7 0.001 0.002 26.025 38.829 transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.532 36.208 mp_alltoall_i22 716 14.1 21.303 34.267 21.303 34.267 rebuild_ks_matrix 128 8.3 0.001 0.001 34.058 34.078 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 34.058 34.077 cp_fm_cholesky_invert 11 10.9 33.082 33.089 33.082 33.089 mp_waitall_1 103674 16.8 27.728 32.240 27.728 32.240 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.610 31.633 qs_ot_get_p 128 10.4 0.001 0.001 25.854 25.886 qs_ot_get_derivative 117 11.6 0.002 0.002 24.528 24.538 qs_ot_p2m_diag 83 11.4 0.879 0.885 21.782 21.810 cp_dbcsr_syevd 83 12.4 0.006 0.006 19.991 19.992 make_m2s 5014 13.6 0.078 0.080 18.470 19.955 multiply_cannon_metrocomm3 10028 15.6 0.025 0.026 18.688 19.790 make_images 5014 14.6 3.063 3.250 17.989 19.474 ot_diis_step 117 11.6 0.022 0.022 19.320 19.320 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 18.636 18.710 apply_single 128 13.6 0.001 0.001 18.636 18.709 multiply_cannon_multrec 10028 15.6 10.296 12.110 18.074 18.157 cp_fm_diag_elpa 83 13.4 0.000 0.000 16.813 16.813 cp_fm_diag_elpa_base 83 14.4 12.388 14.064 16.808 16.808 qs_rho_update_rho_low 128 7.7 0.001 0.001 16.402 16.420 calculate_rho_elec 128 8.7 0.481 0.482 16.401 16.420 sum_up_and_integrate 128 10.3 0.321 0.322 16.226 16.317 integrate_v_rspace 128 11.3 0.004 0.004 15.905 15.998 multiply_cannon_sync_h2d 10028 15.6 14.299 14.322 14.299 14.322 hybrid_alltoall_any 5200 16.5 1.323 3.112 10.665 12.949 make_images_data 5014 15.6 0.065 0.070 10.370 12.547 init_scf_run 11 5.9 0.000 0.001 12.087 12.088 scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.087 12.087 pw_transfer 1547 11.6 0.092 0.093 11.277 11.287 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 11.042 11.052 fft_wrap_pw1pw2_140 523 13.2 3.049 3.123 9.859 9.876 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.719 9.723 dbcsr_mm_accdrv_process 20762 16.1 4.258 6.008 7.529 9.378 wfi_extrapolate 11 7.9 0.001 0.001 8.987 8.987 cp_fm_cholesky_decompose 22 10.9 8.894 8.930 8.894 8.930 grid_integrate_task_list 128 12.3 8.564 8.769 8.564 8.769 qs_energies_init_hamiltonians 11 5.9 0.002 0.003 8.096 8.097 density_rs2pw 128 9.7 0.006 0.006 7.431 7.481 mp_alltoall_d11v 2415 14.1 6.869 7.004 6.869 7.004 calculate_dm_sparse 128 9.5 0.001 0.001 6.738 6.814 grid_collocate_task_list 128 9.7 6.420 6.507 6.420 6.507 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.377 6.443 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.176 6.328 fft3d_ps 1291 14.7 2.849 2.864 6.282 6.326 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.666000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2915.909091, yerr=152.022997 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 1.259479E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255646. MP_Allreduce 3139 6114. MP_Sync 4 MP_Alltoall 54 2093874. 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 0.036 0.049 85.061 85.062 qs_energies 1 2.0 0.000 0.000 84.566 84.576 ls_scf 1 3.0 0.000 0.000 83.668 83.679 dbcsr_multiply_generic 111 6.7 0.014 0.015 72.684 72.882 multiply_cannon 111 7.7 0.017 0.020 55.934 57.107 multiply_cannon_loop 111 8.7 0.226 0.241 52.486 53.989 ls_scf_main 1 4.0 0.000 0.000 52.382 52.382 density_matrix_trs4 2 5.0 0.002 0.003 46.830 46.918 ls_scf_init_scf 1 4.0 0.000 0.001 28.237 28.238 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.127 27.171 mp_waitall_1 11031 10.9 22.620 25.064 22.620 25.064 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.016 25.036 multiply_cannon_multrec 2664 9.7 8.114 8.916 15.597 17.421 multiply_cannon_sync_h2d 2664 9.7 13.426 15.532 13.426 15.532 make_m2s 222 7.7 0.009 0.011 13.096 13.665 make_images 222 8.7 0.098 0.108 13.074 13.644 multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.804 12.448 make_images_data 222 9.7 0.004 0.005 7.690 8.216 dbcsr_mm_accdrv_process 4760 10.4 0.592 0.704 7.100 8.113 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.462 7.899 hybrid_alltoall_any 227 10.6 0.216 1.833 6.579 7.710 dbcsr_mm_accdrv_process_sort 4760 11.4 6.307 7.209 6.307 7.209 calculate_norms 4752 9.8 5.489 6.119 5.489 6.119 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.059 5.188 mp_sum_l 887 5.1 3.120 4.263 3.120 4.263 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.047 3.390 mp_irecv_dv 6231 10.9 2.031 3.365 2.031 3.365 make_images_sizes 222 9.7 0.000 0.000 0.739 3.346 mp_alltoall_i44 222 10.7 0.738 3.345 0.738 3.345 arnoldi_extremal 4 6.8 0.000 0.000 3.232 3.261 arnoldi_normal_ev 4 7.8 0.001 0.002 3.232 3.261 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.322 3.160 build_subspace 16 8.4 0.009 0.012 3.135 3.137 ls_scf_post 1 4.0 0.000 0.000 3.050 3.060 ls_scf_store_result 1 5.0 0.000 0.000 2.857 2.891 dbcsr_special_finalize 555 9.7 0.005 0.006 2.316 2.757 dbcsr_merge_single_wm 555 10.7 0.457 0.613 2.307 2.749 make_images_pack 222 9.7 2.205 2.619 2.207 2.620 dbcsr_matrix_vector_mult 304 9.0 0.006 0.014 2.334 2.559 dbcsr_sort_data 658 11.4 2.109 2.474 2.109 2.474 dbcsr_matrix_vector_mult_local 304 10.0 2.068 2.456 2.070 2.458 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.292 2.359 buffer_matrices_ensure_size 222 8.7 1.744 2.121 1.744 2.121 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.763 1.764 rebuild_ks_matrix 3 7.3 0.000 0.000 1.754 1.755 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.754 1.755 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.062000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1138.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 2.135351E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 10075. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.049 89.637 89.637 qs_energies 1 2.0 0.000 0.000 89.140 89.144 ls_scf 1 3.0 0.000 0.000 87.803 87.806 dbcsr_multiply_generic 111 6.7 0.015 0.016 73.933 74.320 multiply_cannon 111 7.7 0.027 0.042 52.704 56.767 ls_scf_main 1 4.0 0.000 0.000 54.239 54.244 multiply_cannon_loop 111 8.7 0.136 0.148 49.878 52.707 density_matrix_trs4 2 5.0 0.002 0.003 48.583 48.776 ls_scf_init_scf 1 4.0 0.000 0.001 29.861 29.863 mp_waitall_1 9105 10.9 20.602 29.713 20.602 29.713 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.636 28.723 multiply_cannon_multrec 1332 9.7 13.257 17.319 22.643 27.838 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.261 26.269 multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.420 20.270 make_m2s 222 7.7 0.006 0.008 14.965 15.561 make_images 222 8.7 1.365 1.695 14.934 15.531 dbcsr_mm_accdrv_process 4041 10.4 0.335 0.518 8.984 10.544 dbcsr_mm_accdrv_process_sort 4041 11.4 8.505 10.024 8.505 10.024 make_images_data 222 9.7 0.004 0.005 8.669 9.536 hybrid_alltoall_any 227 10.6 0.544 2.545 8.068 9.422 multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.211 7.939 mp_irecv_dv 3311 11.0 3.191 7.874 3.191 7.874 mp_sum_l 887 5.1 4.781 7.745 4.781 7.745 calculate_norms 2376 9.8 6.065 6.766 6.065 6.766 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.663 6.187 multiply_cannon_sync_h2d 1332 9.7 4.879 6.031 4.879 6.031 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.906 5.108 arnoldi_extremal 4 6.8 0.000 0.000 4.652 4.667 arnoldi_normal_ev 4 7.8 0.001 0.004 4.652 4.667 build_subspace 16 8.4 0.014 0.021 4.385 4.388 ls_scf_post 1 4.0 0.000 0.000 3.703 3.707 ls_scf_store_result 1 5.0 0.000 0.000 3.409 3.530 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.125 3.353 dbcsr_matrix_vector_mult_local 304 10.0 2.735 3.210 2.737 3.212 mp_allgather_i34 111 8.7 0.822 3.035 0.822 3.035 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.161 2.691 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.597 2.669 dbcsr_data_new 4174 10.1 2.108 2.400 2.108 2.400 make_images_pack 222 9.7 1.819 2.118 1.821 2.120 dbcsr_sort_data 436 11.2 1.836 2.069 1.836 2.069 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.900 rebuild_ks_matrix 3 7.3 0.000 0.000 1.885 1.887 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.885 1.887 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.637000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1762.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 2.905108E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265448. MP_Allreduce 3138 10896. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.099 0.181 93.300 93.302 qs_energies 1 2.0 0.006 0.016 92.419 92.455 ls_scf 1 3.0 0.002 0.008 90.937 90.950 dbcsr_multiply_generic 111 6.7 0.017 0.023 75.668 75.935 ls_scf_main 1 4.0 0.001 0.012 56.842 56.846 multiply_cannon 111 7.7 0.033 0.098 52.400 56.469 multiply_cannon_loop 111 8.7 0.116 0.130 49.639 53.956 density_matrix_trs4 2 5.0 0.003 0.005 50.920 51.109 mp_waitall_1 7281 11.0 23.804 34.292 23.804 34.292 ls_scf_init_scf 1 4.0 0.000 0.002 30.354 30.358 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.132 29.219 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.767 26.780 multiply_cannon_multrec 888 9.7 12.649 15.387 21.336 24.699 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.253 23.829 make_m2s 222 7.7 0.006 0.007 16.318 17.094 make_images 222 8.7 1.580 1.849 16.280 17.054 make_images_data 222 9.7 0.004 0.005 9.464 10.561 hybrid_alltoall_any 227 10.6 0.640 2.924 8.999 10.186 dbcsr_mm_accdrv_process 3754 10.4 0.309 0.489 8.217 9.474 dbcsr_mm_accdrv_process_sort 3754 11.4 7.781 8.985 7.781 8.985 mp_sum_l 887 5.1 5.307 8.653 5.307 8.653 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.481 7.237 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.733 7.217 mp_irecv_dv 2335 11.1 2.465 7.182 2.465 7.182 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.085 7.036 multiply_cannon_sync_h2d 888 9.7 5.987 6.902 5.987 6.902 arnoldi_extremal 4 6.8 0.000 0.000 5.066 5.085 arnoldi_normal_ev 4 7.8 0.001 0.005 5.066 5.085 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.783 4.965 calculate_norms 1584 9.8 4.384 4.791 4.384 4.791 build_subspace 16 8.4 0.014 0.020 4.756 4.765 mp_allgather_i34 111 8.7 0.886 3.814 0.886 3.814 dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.419 3.752 ls_scf_post 1 4.0 0.006 0.017 3.739 3.747 dbcsr_matrix_vector_mult_local 304 10.0 3.014 3.590 3.016 3.592 ls_scf_store_result 1 5.0 0.000 0.000 3.460 3.547 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.841 2.922 dbcsr_data_new 4116 9.9 2.104 2.445 2.104 2.445 make_images_sizes 222 9.7 0.000 0.000 0.997 2.240 mp_alltoall_i44 222 10.7 0.997 2.240 0.997 2.240 dbcsr_sort_data 325 11.1 1.907 2.162 1.907 2.162 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.904 1.906 rebuild_ks_matrix 3 7.3 0.000 0.000 1.884 1.886 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.007 1.884 1.886 make_images_pack 222 9.7 1.622 1.879 1.625 1.882 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.302000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2273.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 3.284201E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266673. MP_Allreduce 3138 13030. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.035 0.050 97.266 97.266 qs_energies 1 2.0 0.000 0.000 96.664 96.671 ls_scf 1 3.0 0.000 0.000 95.013 95.020 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.697 78.910 ls_scf_main 1 4.0 0.000 0.000 59.001 59.002 multiply_cannon 111 7.7 0.044 0.100 52.011 55.979 density_matrix_trs4 2 5.0 0.002 0.003 52.890 53.000 multiply_cannon_loop 111 8.7 0.153 0.167 47.034 50.017 ls_scf_init_scf 1 4.0 0.000 0.001 32.763 32.766 ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.563 31.624 mp_waitall_1 6369 11.0 23.038 30.879 23.038 30.879 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.990 29.006 multiply_cannon_multrec 1332 9.7 14.197 17.039 22.211 25.500 make_m2s 222 7.7 0.007 0.008 21.176 22.515 make_images 222 8.7 3.133 3.587 21.126 22.467 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.572 17.518 make_images_data 222 9.7 0.004 0.004 11.853 13.408 hybrid_alltoall_any 227 10.6 0.798 3.768 11.251 12.976 dbcsr_mm_accdrv_process 3641 10.4 0.310 0.479 7.648 9.204 dbcsr_mm_accdrv_process_sort 3641 11.4 7.209 8.709 7.209 8.709 mp_sum_l 887 5.1 3.931 6.750 3.931 6.750 multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.076 5.989 multiply_cannon_sync_h2d 1332 9.7 5.451 5.968 5.451 5.968 mp_irecv_dv 3229 10.9 2.050 5.941 2.050 5.941 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.969 5.277 arnoldi_extremal 4 6.8 0.000 0.000 5.222 5.241 arnoldi_normal_ev 4 7.8 0.001 0.005 5.222 5.241 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.444 5.211 build_subspace 16 8.4 0.014 0.021 4.881 4.890 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.586 4.733 calculate_norms 2376 9.8 4.175 4.534 4.175 4.534 mp_allgather_i34 111 8.7 2.089 4.223 2.089 4.223 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.565 3.867 dbcsr_matrix_vector_mult_local 304 10.0 3.180 3.676 3.182 3.678 dbcsr_sort_data 658 11.4 3.090 3.473 3.090 3.473 dbcsr_special_finalize 555 9.7 0.006 0.007 2.833 3.259 ls_scf_post 1 4.0 0.000 0.000 3.249 3.256 dbcsr_merge_single_wm 555 10.7 0.536 0.668 2.825 3.251 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.008 3.070 ls_scf_store_result 1 5.0 0.000 0.000 2.986 3.051 dbcsr_data_release 10477 10.7 1.603 2.413 1.603 2.413 dbcsr_finalize 304 7.8 0.049 0.061 1.810 1.983 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.266000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2687.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 4.769022E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265536. MP_Allreduce 3129 15263. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.046 0.056 92.052 92.053 qs_energies 1 2.0 0.000 0.000 91.310 91.314 ls_scf 1 3.0 0.000 0.000 89.361 89.364 dbcsr_multiply_generic 111 6.7 0.017 0.018 70.917 71.119 ls_scf_main 1 4.0 0.000 0.000 56.613 56.613 multiply_cannon 111 7.7 0.062 0.208 52.849 56.260 multiply_cannon_loop 111 8.7 0.089 0.110 50.263 51.691 density_matrix_trs4 2 5.0 0.002 0.003 49.679 49.746 ls_scf_init_scf 1 4.0 0.000 0.001 29.365 29.366 mp_waitall_1 5436 11.0 24.665 28.556 24.665 28.556 ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.133 28.172 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.933 25.942 multiply_cannon_multrec 444 9.7 13.569 16.625 20.760 22.279 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.835 15.938 make_m2s 222 7.7 0.005 0.005 13.542 14.486 make_images 222 8.7 2.039 2.483 13.475 14.418 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.404 13.265 make_images_data 222 9.7 0.003 0.004 8.244 9.769 hybrid_alltoall_any 227 10.6 0.801 3.798 8.155 9.705 dbcsr_mm_accdrv_process 3003 10.4 0.338 0.403 6.880 8.019 multiply_cannon_sync_h2d 444 9.7 6.763 7.992 6.763 7.992 dbcsr_mm_accdrv_process_sort 3003 11.4 6.519 7.620 6.519 7.620 arnoldi_extremal 4 6.8 0.000 0.000 5.820 5.831 arnoldi_normal_ev 4 7.8 0.001 0.004 5.820 5.831 build_subspace 16 8.4 0.015 0.020 5.422 5.433 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.487 4.635 dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.154 4.357 dbcsr_matrix_vector_mult_local 304 10.0 3.691 4.159 3.693 4.161 mp_sum_l 887 5.1 2.519 4.105 2.519 4.105 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.535 3.868 mp_allgather_i34 111 8.7 1.166 3.858 1.166 3.858 mp_irecv_dv 1241 11.2 1.523 3.841 1.523 3.841 calculate_norms 792 9.8 3.625 3.722 3.625 3.722 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.519 3.603 ls_scf_post 1 4.0 0.000 0.000 3.383 3.387 ls_scf_store_result 1 5.0 0.000 0.000 3.174 3.208 make_images_sizes 222 9.7 0.000 0.000 0.855 3.136 mp_alltoall_i44 222 10.7 0.855 3.135 0.855 3.135 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.768 3.077 dbcsr_finalize 304 7.8 0.062 0.077 2.198 2.277 dbcsr_data_new 4608 9.7 1.815 2.231 1.815 2.231 dbcsr_merge_all 275 8.9 0.478 0.531 2.055 2.134 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.014 2.015 rebuild_ks_matrix 3 7.3 0.000 0.000 1.982 1.983 qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.982 1.983 qs_energies_init_hamiltonians 1 3.0 0.000 0.002 1.933 1.933 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.053000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3745.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 8.891601E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284089. MP_Allreduce 3123 21388. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.078 0.092 107.948 107.949 qs_energies 1 2.0 0.000 0.000 106.595 106.602 ls_scf 1 3.0 0.000 0.000 103.676 103.682 dbcsr_multiply_generic 111 6.7 0.024 0.028 77.436 77.585 ls_scf_main 1 4.0 0.000 0.000 63.483 63.483 density_matrix_trs4 2 5.0 0.002 0.003 54.561 54.617 multiply_cannon 111 7.7 0.144 0.292 51.124 53.057 multiply_cannon_loop 111 8.7 0.098 0.099 48.163 48.876 ls_scf_init_scf 1 4.0 0.001 0.001 36.390 36.391 ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.878 34.904 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 32.191 32.197 mp_waitall_1 4527 11.1 22.088 25.495 22.088 25.495 make_m2s 222 7.7 0.005 0.005 22.661 23.724 make_images 222 8.7 3.568 3.859 22.554 23.616 multiply_cannon_multrec 444 9.7 17.767 18.380 22.480 23.143 hybrid_alltoall_any 227 10.6 1.654 3.623 12.837 15.813 make_images_data 222 9.7 0.003 0.004 13.081 15.187 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.408 13.483 multiply_cannon_sync_h2d 444 9.7 8.795 8.844 8.795 8.844 arnoldi_extremal 4 6.8 0.000 0.000 7.380 7.390 arnoldi_normal_ev 4 7.8 0.003 0.009 7.380 7.389 build_subspace 16 8.4 0.026 0.036 6.819 6.829 dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.467 5.620 dbcsr_matrix_vector_mult_local 304 10.0 5.035 5.333 5.038 5.335 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.074 5.173 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.827 5.081 dbcsr_mm_accdrv_process 1814 10.4 0.242 0.353 4.526 4.656 dbcsr_mm_accdrv_process_sort 1814 11.4 4.192 4.329 4.192 4.329 ls_scf_post 1 4.0 0.000 0.000 3.803 3.810 compute_matrix_preconditioner 1 6.0 0.002 0.002 3.612 3.618 make_images_sizes 222 9.7 0.000 0.000 1.449 3.580 mp_alltoall_i44 222 10.7 1.448 3.579 1.448 3.579 ls_scf_store_result 1 5.0 0.000 0.000 3.526 3.563 mp_allgather_i34 111 8.7 1.079 3.436 1.079 3.436 calculate_norms 792 9.8 3.226 3.266 3.226 3.266 dbcsr_finalize 304 7.8 0.082 0.089 3.071 3.159 acc_transpose_blocks 444 9.7 0.003 0.003 2.765 3.134 acc_transpose_blocks_kernels 444 10.7 0.006 0.006 2.683 3.051 jit_kernel_transpose 1 13.0 2.678 3.045 2.678 3.045 dbcsr_merge_all 275 8.9 0.883 0.918 2.855 2.936 qs_energies_init_hamiltonians 1 3.0 0.001 0.005 2.889 2.889 dbcsr_complete_redistribute 5 7.6 1.429 1.467 2.733 2.850 matrix_ls_to_qs 2 6.0 0.000 0.000 2.375 2.493 dbcsr_sort_data 325 11.1 2.440 2.488 2.440 2.488 dbcsr_data_new 6591 9.6 1.882 2.433 1.882 2.433 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.422 2.425 rebuild_ks_matrix 3 7.3 0.000 0.000 2.354 2.356 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.354 2.356 dbcsr_new_transposed 4 7.5 0.241 0.253 2.269 2.277 dbcsr_frobenius_norm 74 6.6 2.057 2.132 2.207 2.237 dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.201 dbcsr_add_anytype 103 7.2 0.859 0.890 2.124 2.201 dbcsr_data_release 12724 10.6 1.978 2.181 1.978 2.181 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.949000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6938.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/48569ea349cb18ceba39f7b29707d418937e7537_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 592.863232E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 78072. MP_Allreduce 13232 2081. MP_Sync 1064 MP_Alltoall 2588 1063599223. 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 0.058 0.114 243.420 243.443 qs_mol_dyn_low 1 2.0 0.011 0.063 242.194 242.235 qs_forces 5 3.8 0.005 0.038 242.059 242.064 qs_energies 5 4.8 0.002 0.018 238.902 238.923 scf_env_do_scf 5 5.8 0.000 0.001 223.638 223.641 scf_env_do_scf_inner_loop 105 6.6 0.005 0.035 195.443 195.468 qs_scf_new_mos 105 7.6 0.000 0.001 153.832 153.988 qs_scf_loop_do_ot 105 8.6 0.001 0.002 153.831 153.988 ot_scf_mini 105 9.6 0.003 0.005 143.905 144.116 dbcsr_multiply_generic 1445 12.2 0.124 0.131 134.813 135.227 multiply_cannon 1445 13.2 0.275 0.286 114.814 116.685 multiply_cannon_loop 1445 14.2 2.844 3.023 112.895 114.037 velocity_verlet 4 3.0 0.001 0.003 109.066 109.068 ot_mini 105 10.6 0.001 0.003 61.181 61.318 qs_ot_get_p 112 10.4 0.001 0.001 52.431 52.765 multiply_cannon_multrec 69360 15.2 29.651 34.904 39.525 45.215 mp_waitall_1 488190 16.1 35.459 42.989 35.459 42.989 qs_ot_p2m_diag 40 11.0 0.020 0.031 41.053 41.171 qs_ot_get_derivative 55 11.6 0.001 0.001 39.335 39.474 cp_dbcsr_syevd 40 12.0 0.002 0.002 37.770 37.772 multiply_cannon_metrocomm3 69360 15.2 0.199 0.214 25.847 33.919 multiply_cannon_sync_h2d 69360 15.2 29.107 32.891 29.107 32.891 cp_fm_syevd 40 13.0 0.000 0.000 32.201 32.355 rebuild_ks_matrix 110 8.4 0.000 0.000 29.704 29.879 qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.019 29.704 29.879 init_scf_loop 7 6.6 0.001 0.009 28.151 28.161 qs_ks_update_qs_env 112 7.6 0.001 0.001 27.239 27.398 cp_fm_redistribute_end 40 14.0 13.595 27.119 13.600 27.121 cp_fm_syevd_base 40 14.0 13.510 27.035 13.510 27.035 apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.149 23.395 apply_single 62 13.6 0.000 0.000 23.149 23.395 prepare_preconditioner 7 7.6 0.000 0.000 23.119 23.151 make_preconditioner 7 8.6 0.000 0.004 23.119 23.151 ot_new_cg_direction 55 11.6 0.001 0.004 21.142 21.142 qs_rho_update_rho_low 110 7.6 0.001 0.007 17.942 18.350 calculate_rho_elec 110 8.6 0.030 0.033 17.942 18.350 make_full_inverse_cholesky 7 9.6 0.000 0.000 15.494 15.567 qs_ot_get_orbitals 105 10.6 0.001 0.001 15.005 15.247 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.087 14.210 mp_sum_l 4764 12.2 12.460 13.325 12.460 13.325 density_rs2pw 110 9.6 0.005 0.008 12.043 12.532 init_scf_run 5 5.8 0.000 0.001 12.523 12.524 scf_env_initial_rho_setup 5 6.8 0.000 0.001 12.523 12.524 pw_transfer 1645 12.4 0.079 0.101 12.160 12.502 fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.021 12.370 calculate_dm_sparse 110 9.5 0.000 0.001 11.547 11.754 fft_wrap_pw1pw2_240 915 15.0 1.140 1.243 10.587 10.841 cp_fm_cholesky_invert 7 10.6 10.743 10.753 10.743 10.753 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.666 10.749 qs_vxc_create 110 10.4 0.003 0.021 10.660 10.705 dbcsr_mm_accdrv_process 154766 15.8 6.187 6.417 9.740 10.656 check_diag 80 13.5 8.595 8.887 10.095 10.247 transfer_rs2pw 445 10.6 0.007 0.008 8.618 9.222 fft3d_pb 915 16.0 2.385 2.681 8.801 9.164 sum_up_and_integrate 60 10.3 0.028 0.031 8.958 8.971 integrate_v_rspace 60 11.3 0.002 0.019 8.929 8.944 acc_transpose_blocks 69360 15.2 0.364 0.384 7.678 8.469 multiply_cannon_metrocomm1 69360 15.2 0.100 0.107 4.747 8.324 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.005 7.892 7.908 xc_rho_set_and_dset_create 110 12.4 0.077 0.099 7.521 7.799 make_m2s 2890 13.2 0.078 0.084 7.107 7.720 make_images 2890 14.2 0.242 0.261 7.002 7.616 calculate_first_density_matrix 1 7.0 0.000 0.004 7.482 7.499 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.408 7.462 make_full_single_inverse 7 9.6 0.001 0.008 7.333 7.365 xc_vxc_pw_create 60 11.3 0.038 0.057 7.121 7.165 xc_pw_derive 510 13.4 0.005 0.007 6.411 6.503 mp_alltoall_z22v 2340 17.7 5.861 6.222 5.861 6.222 acc_transpose_blocks_kernels 69360 16.2 0.844 0.897 4.898 5.562 potential_pw2rs 60 12.3 0.003 0.003 5.070 5.138 mp_waitany 7680 13.5 4.396 5.001 4.396 5.001 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=243.443000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.800000, yerr=3.815757 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 48569ea349cb18ceba39f7b29707d418937e7537 Summary: empty Status: OK