=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: dfc565023ea3187a044d14b931fefe7b58c72354
################# 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,
# HDF5 1.12.0, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
# PLUMED 2.9.0, 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: 13.09.2023
#
# \
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=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.12.0
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(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))
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__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 += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/01
job id: 49063605
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/02
job id: 49063606
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/03
job id: 49063607
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/04
job id: 49063608
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/05
job id: 49063609
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/06
job id: 49063610
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/07
job id: 49063615
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/08
job id: 49063616
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/09
job id: 49063617
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/10
job id: 49063619
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/11
job id: 49063620
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/12
job id: 49063624
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/13
job id: 49063625
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/14
job id: 49063626
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/15
job id: 49063627
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/16
job id: 49063628
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/17
job id: 49063629
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/18
job id: 49063630
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/19
job id: 49063632
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/20
job id: 49063634
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/21
job id: 49063635
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/22
job id: 49063636
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/23
job id: 49063637
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/24
job id: 49063639
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/25
job id: 49063641
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/26
job id: 49063643
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/27
job id: 49063644
--- 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/dfc565023ea3187a044d14b931fefe7b58c72354_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 0.019 0.035 133.517 133.518
farming_run 1 2.0 132.927 132.928 133.483 133.486
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.504940E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.025 114.666 114.666
qs_energies 1 2.0 0.000 0.000 114.471 114.473
mp2_main 1 3.0 0.000 0.000 112.375 112.377
mp2_gpw_main 1 4.0 0.027 0.034 111.376 111.378
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.441 92.736
mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 54.604 54.900
mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.166 40.999 46.006
get_2c_integrals 1 6.0 0.008 0.009 37.060 37.664
integrate_v_rspace 273 8.0 0.439 0.454 24.585 29.458
pw_transfer 6555 10.6 0.374 0.389 26.783 27.428
fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.393 25.831
grid_integrate_task_list 273 9.0 20.499 25.819 20.499 25.819
fft_wrap_pw1pw2_100 2178 12.4 1.127 1.365 22.959 23.436
compute_2c_integrals 1 7.0 0.002 0.003 19.456 19.457
compute_2c_integrals_loop_lm 1 8.0 0.003 0.004 18.620 19.182
mp2_eri_2c_integrate_gpw 1 9.0 2.374 2.427 18.618 19.180
rpa_ri_compute_en 1 5.0 0.020 0.022 18.818 18.974
cp_fm_cholesky_decompose 12 8.2 17.537 18.146 17.537 18.146
cholesky_decomp 1 7.0 0.000 0.000 16.456 17.065
fft3d_s 5443 13.4 16.136 16.380 16.159 16.404
ao_to_mo_and_store_B_mult_1 272 7.0 10.771 15.308 10.771 15.308
calculate_wavefunction 272 8.0 5.419 5.569 12.323 12.987
rpa_num_int 1 6.0 0.000 0.001 10.627 10.628
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.610 10.621
calc_mat_Q 8 8.0 0.000 0.000 9.485 9.571
contract_S_to_Q 8 9.0 0.000 0.000 8.904 8.989
calc_potential_gpw 544 9.5 0.006 0.007 8.225 8.758
parallel_gemm_fm 14 9.1 0.000 0.000 8.493 8.590
parallel_gemm_fm_cosma 14 10.1 8.493 8.590 8.493 8.590
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.087 8.455
potential_pw2rs 545 10.0 0.107 0.109 7.495 8.160
create_integ_mat 1 6.0 0.022 0.027 7.802 7.803
collocate_single_gaussian 272 10.0 0.040 0.043 7.354 7.646
array2fm 1 7.0 0.000 0.000 6.758 7.167
pw_scatter_s 2720 13.7 4.334 4.491 4.334 4.491
pw_gather_s 2722 13.2 3.398 3.781 3.398 3.781
array2fm_buffer_send 1 8.0 2.890 3.130 2.890 3.130
pw_poisson_solve 545 10.5 1.124 1.201 2.221 2.481
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.374013, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 0.025 0.039 423.155 423.156
farming_run 1 2.0 422.391 422.394 423.113 423.119
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788822 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.235603E+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 2391237.
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 0.017 0.035 217.618 217.619
qs_energies 1 2.0 0.000 0.000 217.390 217.396
scf_env_do_scf 1 3.0 0.000 0.000 114.977 114.977
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.059 114.065
rebuild_ks_matrix 4 6.0 0.000 0.000 114.058 114.064
qs_ks_build_kohn_sham_matrix 4 7.0 0.053 0.059 114.058 114.064
hfx_ks_matrix 4 8.0 0.001 0.001 113.713 113.718
integrate_four_center 4 9.0 0.154 0.469 113.712 113.717
integrate_four_center_main 4 10.0 0.096 0.553 102.231 104.973
integrate_four_center_bin 265 11.0 102.135 104.710 102.135 104.710
mp2_main 1 3.0 0.000 0.000 102.100 102.106
mp2_gpw_main 1 4.0 0.049 0.070 101.123 101.133
init_scf_loop 1 4.0 0.000 0.000 97.058 97.058
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.102 75.156
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.825 54.878
mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.157 41.530 46.562
integrate_v_rspace 95 8.0 0.396 0.556 28.004 32.876
pw_transfer 2240 10.6 0.145 0.198 29.532 29.962
fft_wrap_pw1pw2 1868 11.4 0.018 0.024 28.532 28.985
mp2_ri_gpw_compute_en 1 5.0 0.056 0.062 26.861 28.551
grid_integrate_task_list 95 9.0 23.424 28.499 23.424 28.499
ao_to_mo_and_store_B_mult_1 91 7.0 10.613 27.440 10.613 27.440
fft_wrap_pw1pw2_100 730 12.4 1.300 1.531 26.290 26.738
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.842 1.893 25.128 25.141
get_2c_integrals 1 6.0 0.000 0.000 20.189 20.214
compute_2c_integrals 1 7.0 0.003 0.003 19.164 19.169
compute_2c_integrals_loop_lm 1 8.0 0.002 0.007 18.688 19.035
mp2_eri_2c_integrate_gpw 1 9.0 1.728 1.895 18.687 19.034
fft3d_s 1823 13.4 18.489 18.845 18.504 18.859
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 17.917 17.917
calculate_wavefunction 91 8.0 2.009 2.032 9.615 9.795
mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.582 8.752 9.465
potential_pw2rs 186 10.0 0.033 0.035 8.445 8.950
local_gemm 172 8.0 8.196 8.903 8.196 8.903
mp2_ri_gpw_compute_en_comm 22 7.0 0.493 0.521 8.143 8.575
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.194 8.571
calc_potential_gpw 182 9.5 0.002 0.003 7.920 8.198
collocate_single_gaussian 91 10.0 0.017 0.021 7.779 8.040
integrate_four_center_load 4 10.0 0.000 0.000 6.746 6.750
hfx_load_balance 1 11.0 0.000 0.000 6.746 6.750
mp_sendrecv_dm3 2068 8.0 6.195 6.655 6.195 6.655
mp_sync 37 10.5 3.466 6.614 3.466 6.614
mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.425 6.346 6.425
pw_gather_s 912 13.2 4.481 4.944 4.481 4.944
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.115009, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1495.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 452.730880E+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
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 0.008 0.064 53.873 53.909
qs_mol_dyn_low 1 2.0 0.003 0.004 53.647 53.675
qs_forces 11 3.9 0.002 0.002 53.578 53.588
qs_energies 11 4.9 0.001 0.002 52.069 52.094
scf_env_do_scf 11 5.9 0.000 0.001 46.141 46.142
scf_env_do_scf_inner_loop 108 6.5 0.002 0.025 44.078 44.078
qs_scf_new_mos 108 7.5 0.000 0.001 33.993 34.284
qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.993 34.284
dbcsr_multiply_generic 2286 12.5 0.102 0.108 33.556 34.002
ot_scf_mini 108 9.5 0.002 0.002 32.293 32.461
multiply_cannon 2286 13.5 0.190 0.199 26.144 27.768
multiply_cannon_loop 2286 14.5 1.830 1.930 25.473 27.115
velocity_verlet 10 3.0 0.001 0.002 26.356 26.356
ot_mini 108 10.5 0.001 0.001 19.468 19.718
qs_ot_get_derivative 108 11.5 0.001 0.001 16.430 16.619
mp_waitall_1 245248 16.5 8.456 14.895 8.456 14.895
multiply_cannon_metrocomm3 54864 15.5 0.074 0.079 6.032 13.154
multiply_cannon_multrec 54864 15.5 3.639 5.637 7.561 10.809
qs_ot_get_p 119 10.4 0.001 0.001 8.133 8.434
rebuild_ks_matrix 119 8.3 0.000 0.000 7.864 8.003
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.864 8.003
mp_sum_l 7287 12.8 5.422 7.149 5.422 7.149
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.922 7.051
multiply_cannon_sync_h2d 54864 15.5 5.121 6.452 5.121 6.452
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.541 6.042
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.478 5.588
dbcsr_mm_accdrv_process 76910 16.1 1.840 2.892 3.836 5.481
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.189 5.244
init_scf_run 11 5.9 0.000 0.001 4.667 4.668
scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.667 4.667
sum_up_and_integrate 119 10.3 0.001 0.001 4.440 4.446
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.439 4.440
integrate_v_rspace 119 11.3 0.002 0.002 4.428 4.436
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.190 4.290
calculate_rho_elec 119 8.7 0.011 0.016 4.189 4.289
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.238 4.239
cp_fm_redistribute_end 50 14.0 2.163 4.214 2.169 4.217
cp_fm_diag_elpa_base 50 14.0 2.042 4.111 2.046 4.118
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.927 3.139
apply_single 119 13.6 0.000 0.000 2.927 3.138
calculate_dm_sparse 119 9.5 0.000 0.000 2.918 3.075
multiply_cannon_metrocomm1 54864 15.5 0.055 0.061 1.772 2.917
acc_transpose_blocks 54864 15.5 0.234 0.260 2.235 2.761
ot_diis_step 108 11.5 0.006 0.006 2.727 2.727
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.484 2.537
jit_kernel_multiply 13 15.8 1.934 2.504 1.934 2.504
calculate_first_density_matrix 1 7.0 0.000 0.001 2.379 2.386
density_rs2pw 119 9.7 0.004 0.005 2.167 2.282
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.245 2.247
wfi_extrapolate 11 7.9 0.001 0.001 2.215 2.215
grid_integrate_task_list 119 12.3 2.004 2.131 2.004 2.131
init_scf_loop 11 6.9 0.000 0.000 2.047 2.048
mp_sum_d 4135 12.0 1.394 2.025 1.394 2.025
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.924 1.987
potential_pw2rs 119 12.3 0.004 0.004 1.823 1.836
pw_transfer 1439 11.6 0.051 0.056 1.675 1.746
make_m2s 4572 13.5 0.055 0.057 1.665 1.716
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.600 1.672
make_images 4572 14.5 0.133 0.139 1.581 1.631
mp_alltoall_d11v 2130 13.8 1.365 1.578 1.365 1.578
transfer_rs2pw 487 10.6 0.005 0.006 1.370 1.483
acc_transpose_blocks_sync 164592 16.5 1.216 1.455 1.216 1.455
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.002 1.385 1.429
grid_collocate_task_list 119 9.7 1.352 1.418 1.352 1.418
mp_waitany 12084 13.8 1.265 1.401 1.265 1.401
fft3d_ps 1201 14.6 0.369 0.472 1.315 1.380
transfer_pw2rs 487 13.2 0.006 0.007 1.331 1.340
fft_wrap_pw1pw2_140 487 13.2 0.140 0.154 1.240 1.316
dbcsr_dot_sd 1205 11.9 0.049 0.059 0.774 1.166
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.909000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.272727, yerr=0.962091
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 488.120320E+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 1404126.
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 0.009 0.032 40.391 40.392
qs_mol_dyn_low 1 2.0 0.003 0.003 40.209 40.219
qs_forces 11 3.9 0.002 0.003 40.149 40.150
qs_energies 11 4.9 0.002 0.002 38.469 38.474
scf_env_do_scf 11 5.9 0.001 0.002 32.961 32.962
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 30.368 30.368
dbcsr_multiply_generic 2286 12.5 0.135 0.204 22.906 23.250
qs_scf_new_mos 108 7.5 0.001 0.001 21.340 21.567
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.340 21.566
ot_scf_mini 108 9.5 0.002 0.003 20.393 20.559
velocity_verlet 10 3.0 0.001 0.002 19.273 19.274
multiply_cannon 2286 13.5 0.211 0.219 17.282 18.678
multiply_cannon_loop 2286 14.5 1.197 1.257 16.045 17.530
ot_mini 108 10.5 0.001 0.001 12.686 12.920
mp_waitall_1 200699 16.5 5.879 11.178 5.879 11.178
qs_ot_get_derivative 108 11.5 0.001 0.001 10.290 10.459
multiply_cannon_metrocomm3 27432 15.5 0.072 0.074 4.143 9.759
multiply_cannon_multrec 27432 15.5 1.824 4.200 6.318 9.191
rebuild_ks_matrix 119 8.3 0.000 0.000 6.968 7.105
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.967 7.105
dbcsr_mm_accdrv_process 47894 16.0 3.555 5.970 4.414 6.607
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.149 6.274
qs_ot_get_p 119 10.4 0.001 0.001 4.711 4.932
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.945 4.862
init_scf_run 11 5.9 0.000 0.001 4.317 4.317
scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.317 4.317
mp_sum_l 7287 12.8 2.137 4.146 2.137 4.146
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.103 4.088
apply_single 119 13.6 0.000 0.000 3.102 4.088
sum_up_and_integrate 119 10.3 0.001 0.001 3.873 3.879
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.840 3.868
calculate_rho_elec 119 8.7 0.021 0.024 3.840 3.867
integrate_v_rspace 119 11.3 0.002 0.003 3.859 3.866
make_m2s 4572 13.5 0.053 0.054 3.001 3.280
make_images 4572 14.5 0.207 0.245 2.912 3.190
qs_ot_p2m_diag 50 11.0 0.009 0.013 2.995 3.013
calculate_first_density_matrix 1 7.0 0.000 0.001 2.753 2.756
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.593 2.593
init_scf_loop 11 6.9 0.000 0.000 2.572 2.572
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.362 2.449
ot_diis_step 108 11.5 0.011 0.011 2.347 2.348
calculate_dm_sparse 119 9.5 0.000 0.001 2.184 2.262
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.259 2.259
cp_fm_redistribute_end 50 14.0 1.145 2.233 1.148 2.235
multiply_cannon_sync_h2d 27432 15.5 1.696 2.232 1.696 2.232
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.215 2.218
density_rs2pw 119 9.7 0.004 0.004 2.133 2.199
jit_kernel_multiply 10 16.3 0.802 2.190 0.802 2.190
cp_fm_diag_elpa_base 50 14.0 1.055 2.144 1.083 2.177
acc_transpose_blocks 27432 15.5 0.115 0.119 1.650 1.995
grid_integrate_task_list 119 12.3 1.832 1.950 1.832 1.950
pw_transfer 1439 11.6 0.065 0.069 1.908 1.941
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.838 1.876
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.816 1.852
make_images_data 4572 15.5 0.048 0.054 1.350 1.748
prepare_preconditioner 11 7.9 0.000 0.000 1.646 1.673
make_preconditioner 11 8.9 0.000 0.000 1.646 1.673
potential_pw2rs 119 12.3 0.006 0.006 1.609 1.619
hybrid_alltoall_any 4725 16.4 0.055 0.117 1.184 1.598
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.505 1.561
wfi_extrapolate 11 7.9 0.001 0.001 1.500 1.500
fft3d_ps 1201 14.6 0.518 0.572 1.452 1.482
mp_alltoall_d11v 2130 13.8 1.324 1.460 1.324 1.460
fft_wrap_pw1pw2_140 487 13.2 0.160 0.168 1.404 1.440
grid_collocate_task_list 119 9.7 1.287 1.357 1.287 1.357
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.346 1.355
transfer_rs2pw 487 10.6 0.005 0.006 1.279 1.352
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.230 1.277
mp_allgather_i34 2286 14.5 0.656 1.097 0.656 1.097
make_images_sizes 4572 15.5 0.005 0.005 0.781 1.044
mp_alltoall_i44 4572 16.5 0.776 1.040 0.776 1.040
transfer_pw2rs 487 13.2 0.005 0.006 1.030 1.039
mp_sum_d 4135 12.0 0.542 1.034 0.542 1.034
acc_transpose_blocks_sync 82296 16.5 0.819 0.947 0.819 0.947
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.925 0.927
acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.690 0.904
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.888
dbcsr_complete_redistribute 329 12.2 0.171 0.269 0.764 0.831
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.392000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.363636, yerr=1.871933
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 519.778304E+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 0.009 0.027 34.697 34.698
qs_mol_dyn_low 1 2.0 0.003 0.003 34.488 34.496
qs_forces 11 3.9 0.002 0.003 34.421 34.422
qs_energies 11 4.9 0.002 0.002 32.842 32.845
scf_env_do_scf 11 5.9 0.001 0.001 28.069 28.070
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 25.323 25.323
dbcsr_multiply_generic 2286 12.5 0.097 0.100 17.776 17.921
qs_scf_new_mos 108 7.5 0.001 0.001 17.117 17.134
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.117 17.134
ot_scf_mini 108 9.5 0.002 0.002 16.333 16.346
velocity_verlet 10 3.0 0.002 0.002 16.272 16.274
multiply_cannon 2286 13.5 0.195 0.199 13.946 14.908
multiply_cannon_loop 2286 14.5 0.860 0.905 13.097 14.121
ot_mini 108 10.5 0.001 0.001 9.863 9.884
qs_ot_get_derivative 108 11.5 0.001 0.001 8.310 8.323
multiply_cannon_multrec 18288 15.5 1.872 2.923 6.966 7.318
rebuild_ks_matrix 119 8.3 0.000 0.000 6.365 6.381
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.364 6.381
dbcsr_mm_accdrv_process 38222 16.0 4.898 5.773 5.001 5.836
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.633 5.650
mp_waitall_1 158411 16.6 3.201 4.365 3.201 4.365
qs_ot_get_p 119 10.4 0.001 0.001 4.120 4.143
sum_up_and_integrate 119 10.3 0.001 0.001 3.920 3.926
integrate_v_rspace 119 11.3 0.003 0.003 3.907 3.915
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.201 3.816
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.528 3.540
calculate_rho_elec 119 8.7 0.031 0.031 3.528 3.539
init_scf_run 11 5.9 0.000 0.001 3.519 3.519
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.519 3.519
multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.659 2.851
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.812 2.821
init_scf_loop 11 6.9 0.000 0.000 2.728 2.728
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.482 2.483
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.054 2.391
apply_single 119 13.6 0.000 0.000 2.054 2.390
density_rs2pw 119 9.7 0.004 0.004 2.076 2.225
calculate_first_density_matrix 1 7.0 0.000 0.001 2.222 2.222
make_m2s 4572 13.5 0.045 0.047 2.111 2.221
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.162 2.172
cp_fm_diag_elpa_base 50 14.0 2.138 2.151 2.160 2.170
make_images 4572 14.5 0.194 0.206 2.026 2.135
pw_transfer 1439 11.6 0.065 0.069 2.044 2.066
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.951 1.976
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.902 1.924
grid_integrate_task_list 119 12.3 1.808 1.900 1.808 1.900
calculate_dm_sparse 119 9.5 0.000 0.001 1.885 1.899
prepare_preconditioner 11 7.9 0.000 0.000 1.880 1.883
make_preconditioner 11 8.9 0.000 0.000 1.880 1.883
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.732 1.816
mp_sum_l 7287 12.8 1.326 1.767 1.326 1.767
acc_transpose_blocks 18288 15.5 0.081 0.082 1.641 1.713
potential_pw2rs 119 12.3 0.007 0.008 1.704 1.710
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.704 1.706
fft3d_ps 1201 14.6 0.527 0.547 1.520 1.546
ot_diis_step 108 11.5 0.011 0.011 1.522 1.523
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.507 1.513
fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.459 1.479
grid_collocate_task_list 119 9.7 1.234 1.353 1.234 1.353
transfer_rs2pw 487 10.6 0.005 0.005 1.206 1.336
wfi_extrapolate 11 7.9 0.001 0.001 1.238 1.238
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.202 1.209
multiply_cannon_sync_h2d 18288 15.5 1.010 1.165 1.010 1.165
multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.433 1.092
make_images_data 4572 15.5 0.048 0.052 0.929 1.087
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.036 1.062
transfer_pw2rs 487 13.2 0.004 0.005 1.036 1.046
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.003 1.004
hybrid_alltoall_any 4725 16.4 0.058 0.116 0.808 0.974
mp_alltoall_d11v 2130 13.8 0.778 0.914 0.778 0.914
mp_alltoall_z22v 1201 16.6 0.816 0.906 0.816 0.906
cp_fm_cholesky_invert 11 10.9 0.853 0.858 0.853 0.858
acc_transpose_blocks_sync 54864 16.5 0.745 0.811 0.745 0.811
acc_transpose_blocks_kernels 18288 16.5 0.217 0.223 0.795 0.810
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.804 0.806
jit_kernel_multiply 4 16.2 0.047 0.779 0.047 0.779
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.676 0.743
transfer_rs2pw_140 130 11.5 0.117 0.121 0.576 0.710
mp_waitany 9880 13.7 0.597 0.708 0.597 0.708
mp_allgather_i34 2286 14.5 0.297 0.705 0.297 0.705
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.698000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.090909, yerr=1.239835
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/06/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 114.044384E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3805952 0.0% 0.0% 100.0%
average stack size 0.0 0.0 38.6
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 557.625344E+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 0.012 0.029 37.041 37.042
qs_mol_dyn_low 1 2.0 0.003 0.004 36.864 36.871
qs_forces 11 3.9 0.002 0.003 36.804 36.806
qs_energies 11 4.9 0.002 0.003 35.076 35.083
scf_env_do_scf 11 5.9 0.000 0.001 30.025 30.026
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 26.531 26.531
dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.983 20.127
velocity_verlet 10 3.0 0.002 0.002 18.880 18.882
qs_scf_new_mos 108 7.5 0.001 0.001 18.273 18.327
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.272 18.326
ot_scf_mini 108 9.5 0.002 0.003 17.230 17.279
multiply_cannon 2286 13.5 0.219 0.229 16.075 16.696
multiply_cannon_loop 2286 14.5 1.507 1.619 15.064 15.503
ot_mini 108 10.5 0.001 0.001 10.486 10.550
multiply_cannon_multrec 27432 15.5 2.445 3.113 8.976 9.304
qs_ot_get_derivative 108 11.5 0.001 0.001 8.595 8.644
dbcsr_mm_accdrv_process 47916 15.9 5.900 7.604 6.429 7.765
rebuild_ks_matrix 119 8.3 0.000 0.000 6.424 6.479
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.423 6.479
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.698 5.746
qs_ot_get_p 119 10.4 0.001 0.001 3.870 3.943
init_scf_run 11 5.9 0.000 0.001 3.692 3.693
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.692 3.693
sum_up_and_integrate 119 10.3 0.001 0.001 3.595 3.602
integrate_v_rspace 119 11.3 0.003 0.003 3.584 3.591
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.198 3.591
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.472 3.501
calculate_rho_elec 119 8.7 0.040 0.046 3.472 3.500
init_scf_loop 11 6.9 0.000 0.000 3.469 3.470
prepare_preconditioner 11 7.9 0.000 0.000 2.623 2.631
make_preconditioner 11 8.9 0.000 0.000 2.623 2.631
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.234 2.552
acc_transpose_blocks 27432 15.5 0.121 0.124 2.375 2.546
make_m2s 4572 13.5 0.055 0.058 2.412 2.543
mp_waitall_1 137007 16.6 1.901 2.485 1.901 2.485
make_images 4572 14.5 0.274 0.336 2.303 2.432
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.393 2.418
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.375 2.388
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.120 2.248
apply_single 119 13.6 0.000 0.000 2.119 2.248
calculate_first_density_matrix 1 7.0 0.000 0.001 2.225 2.229
calculate_dm_sparse 119 9.5 0.000 0.000 2.158 2.216
pw_transfer 1439 11.6 0.065 0.069 1.993 2.034
density_rs2pw 119 9.7 0.004 0.004 1.925 2.013
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.958 1.959
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.901 1.945
grid_integrate_task_list 119 12.3 1.820 1.893 1.820 1.893
ot_diis_step 108 11.5 0.012 0.012 1.850 1.850
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.816 1.817
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.685 1.696
cp_fm_diag_elpa_base 50 14.0 1.650 1.669 1.682 1.693
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.623 1.635
fft_wrap_pw1pw2_140 487 13.2 0.245 0.260 1.542 1.589
acc_transpose_blocks_sync 82296 16.5 1.409 1.565 1.409 1.565
fft3d_ps 1201 14.6 0.555 0.606 1.421 1.446
jit_kernel_multiply 8 16.4 0.465 1.421 0.465 1.421
wfi_extrapolate 11 7.9 0.001 0.001 1.411 1.411
potential_pw2rs 119 12.3 0.008 0.009 1.396 1.401
mp_sum_l 7287 12.8 1.068 1.387 1.068 1.387
multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.766 1.342
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.314 1.332
grid_collocate_task_list 119 9.7 1.249 1.331 1.249 1.331
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.260
cp_fm_upper_to_full 72 14.2 0.802 1.140 0.802 1.140
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.086 1.088
dbcsr_complete_redistribute 329 12.2 0.124 0.155 0.814 1.082
transfer_rs2pw 487 10.6 0.005 0.005 0.993 1.080
make_images_data 4572 15.5 0.048 0.052 0.903 1.040
hybrid_alltoall_any 4725 16.4 0.066 0.155 0.773 0.956
mp_alltoall_d11v 2130 13.8 0.803 0.911 0.803 0.911
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.875
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.589 0.854
transfer_pw2rs 487 13.2 0.004 0.004 0.823 0.828
acc_transpose_blocks_kernels 27432 16.5 0.270 0.277 0.815 0.825
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.817 0.822
cp_fm_cholesky_invert 11 10.9 0.811 0.814 0.811 0.814
mp_alltoall_z22v 1201 16.6 0.748 0.777 0.748 0.777
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.042000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.909091, yerr=3.146558
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 615.460864E+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 0.009 0.027 31.168 31.169
qs_mol_dyn_low 1 2.0 0.003 0.003 30.854 30.863
qs_forces 11 3.9 0.002 0.002 30.786 30.787
qs_energies 11 4.9 0.001 0.001 29.067 29.070
scf_env_do_scf 11 5.9 0.000 0.001 24.074 24.074
scf_env_do_scf_inner_loop 108 6.5 0.004 0.013 21.220 21.221
velocity_verlet 10 3.0 0.002 0.002 15.927 15.931
dbcsr_multiply_generic 2286 12.5 0.093 0.098 13.873 13.976
qs_scf_new_mos 108 7.5 0.001 0.001 13.136 13.171
qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.135 13.170
ot_scf_mini 108 9.5 0.002 0.002 12.376 12.407
multiply_cannon 2286 13.5 0.224 0.230 10.801 11.326
multiply_cannon_loop 2286 14.5 0.647 0.666 9.798 10.023
ot_mini 108 10.5 0.001 0.001 6.962 7.002
multiply_cannon_multrec 9144 15.5 1.712 1.892 6.026 6.249
rebuild_ks_matrix 119 8.3 0.000 0.000 6.014 6.041
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.013 6.040
qs_ot_get_derivative 108 11.5 0.001 0.001 5.591 5.620
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.376 5.401
dbcsr_mm_accdrv_process 12550 15.8 3.500 4.227 4.204 4.296
sum_up_and_integrate 119 10.3 0.001 0.001 3.634 3.639
integrate_v_rspace 119 11.3 0.003 0.003 3.624 3.628
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.592 3.602
calculate_rho_elec 119 8.7 0.060 0.061 3.591 3.601
init_scf_run 11 5.9 0.000 0.001 3.523 3.523
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.523 3.523
qs_ot_get_p 119 10.4 0.001 0.001 3.435 3.477
init_scf_loop 11 6.9 0.000 0.000 2.830 2.832
mp_waitall_1 115863 16.7 1.828 2.373 1.828 2.373
make_m2s 4572 13.5 0.035 0.035 2.100 2.306
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.237 2.239
calculate_first_density_matrix 1 7.0 0.000 0.000 2.234 2.235
make_images 4572 14.5 0.270 0.301 2.010 2.215
pw_transfer 1439 11.6 0.065 0.068 2.139 2.149
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.046 2.058
prepare_preconditioner 11 7.9 0.000 0.000 2.040 2.046
make_preconditioner 11 8.9 0.000 0.000 2.040 2.046
density_rs2pw 119 9.7 0.004 0.004 1.947 2.006
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.967 1.968
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.920 1.949
grid_integrate_task_list 119 12.3 1.874 1.939 1.874 1.939
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.912 1.936
calculate_dm_sparse 119 9.5 0.000 0.000 1.842 1.861
fft_wrap_pw1pw2_140 487 13.2 0.322 0.330 1.633 1.648
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.614 1.621
cp_fm_diag_elpa_base 50 14.0 1.586 1.602 1.612 1.620
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.600 1.602
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.531 1.546
acc_transpose_blocks 9144 15.5 0.042 0.043 1.460 1.483
fft3d_ps 1201 14.6 0.561 0.577 1.460 1.469
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.406 1.416
potential_pw2rs 119 12.3 0.010 0.011 1.406 1.411
grid_collocate_task_list 119 9.7 1.300 1.395 1.300 1.395
jit_kernel_multiply 8 15.6 0.665 1.377 0.665 1.377
ot_diis_step 108 11.5 0.013 0.013 1.349 1.349
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.265 1.297
apply_single 119 13.6 0.000 0.000 1.265 1.297
qs_energies_init_hamiltonians 11 5.9 0.002 0.002 1.241 1.242
wfi_extrapolate 11 7.9 0.001 0.001 1.234 1.234
hybrid_alltoall_any 4725 16.4 0.066 0.175 0.919 1.202
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.189
make_images_data 4572 15.5 0.042 0.046 0.927 1.188
cp_fm_cholesky_invert 11 10.9 1.096 1.098 1.096 1.098
mp_alltoall_d11v 2130 13.8 0.947 1.032 0.947 1.032
transfer_rs2pw 487 10.6 0.004 0.004 0.944 1.009
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.925
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.903 0.909
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 0.393 0.849
mp_alltoall_z22v 1201 16.6 0.773 0.806 0.773 0.806
mp_allgather_i34 2286 14.5 0.316 0.805 0.316 0.805
transfer_pw2rs 487 13.2 0.004 0.004 0.773 0.775
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.765 0.767
acc_transpose_blocks_sync 27432 16.5 0.728 0.749 0.728 0.749
qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.687 0.737
acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.675 0.678
dbcsr_complete_redistribute 329 12.2 0.168 0.176 0.621 0.649
mp_sum_l 7287 12.8 0.524 0.649 0.524 0.649
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.169000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=584.909091, yerr=3.848366
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 757.665792E+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 0.012 0.033 43.261 43.262
qs_mol_dyn_low 1 2.0 0.003 0.003 43.044 43.054
qs_forces 11 3.9 0.002 0.002 42.984 42.985
qs_energies 11 4.9 0.001 0.001 40.943 40.945
scf_env_do_scf 11 5.9 0.001 0.001 35.169 35.170
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 27.225 27.226
velocity_verlet 10 3.0 0.002 0.002 24.285 24.290
dbcsr_multiply_generic 2286 12.5 0.100 0.103 19.179 19.412
qs_scf_new_mos 108 7.5 0.001 0.001 17.670 17.782
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.670 17.782
ot_scf_mini 108 9.5 0.002 0.002 16.497 16.605
multiply_cannon 2286 13.5 0.298 0.305 15.063 15.993
multiply_cannon_loop 2286 14.5 0.870 0.899 13.788 14.749
ot_mini 108 10.5 0.001 0.001 9.960 10.077
multiply_cannon_multrec 9144 15.5 3.354 4.769 8.782 8.893
qs_ot_get_derivative 108 11.5 0.001 0.001 7.913 8.019
init_scf_loop 11 6.9 0.000 0.000 7.913 7.914
rebuild_ks_matrix 119 8.3 0.000 0.000 7.202 7.345
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.201 7.344
prepare_preconditioner 11 7.9 0.000 0.000 6.946 6.958
make_preconditioner 11 8.9 0.000 0.000 6.945 6.958
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.490 6.834
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.465 6.595
dbcsr_mm_accdrv_process 12550 15.8 4.516 5.830 5.293 6.551
cp_fm_upper_to_full 72 14.2 3.187 4.591 3.187 4.591
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.150 4.166
calculate_rho_elec 119 8.7 0.118 0.121 4.149 4.166
sum_up_and_integrate 119 10.3 0.001 0.001 3.857 3.862
integrate_v_rspace 119 11.3 0.003 0.004 3.846 3.852
qs_ot_get_p 119 10.4 0.001 0.001 3.565 3.703
init_scf_run 11 5.9 0.000 0.001 3.692 3.692
scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.692 3.692
mp_waitall_1 94719 16.7 2.450 3.494 2.450 3.494
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.869 3.262
dbcsr_complete_redistribute 329 12.2 0.286 0.290 2.007 2.851
make_m2s 4572 13.5 0.039 0.039 2.546 2.700
pw_transfer 1439 11.6 0.068 0.068 2.670 2.675
make_images 4572 14.5 0.356 0.387 2.424 2.577
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.572 2.576
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.693 2.529
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.189 2.498
apply_single 119 13.6 0.000 0.000 2.188 2.497
calculate_dm_sparse 119 9.5 0.000 0.001 2.266 2.281
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.450 2.281
mp_alltoall_i22 627 13.8 1.434 2.267 1.434 2.267
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.186 2.238
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.295 2.232
calculate_first_density_matrix 1 7.0 0.000 0.001 2.198 2.202
fft_wrap_pw1pw2_140 487 13.2 0.575 0.579 2.168 2.173
density_rs2pw 119 9.7 0.004 0.004 2.155 2.169
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.124 2.126
grid_integrate_task_list 119 12.3 2.083 2.101 2.083 2.101
ot_diis_step 108 11.5 0.014 0.014 2.024 2.025
acc_transpose_blocks 9144 15.5 0.044 0.045 1.830 1.876
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.827 1.828
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.777 1.778
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.757 1.759
mp_sum_l 7287 12.8 1.023 1.723 1.023 1.723
fft3d_ps 1201 14.6 0.596 0.605 1.669 1.673
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.562 1.600
grid_collocate_task_list 119 9.7 1.524 1.555 1.524 1.555
cp_fm_cholesky_invert 11 10.9 1.542 1.546 1.542 1.546
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.459 1.460
cp_fm_diag_elpa_base 50 14.0 1.306 1.367 1.456 1.458
hybrid_alltoall_any 4725 16.4 0.091 0.150 1.169 1.428
wfi_extrapolate 11 7.9 0.001 0.001 1.425 1.425
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.342 1.362
make_images_data 4572 15.5 0.047 0.050 1.123 1.348
potential_pw2rs 119 12.3 0.014 0.014 1.345 1.347
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.259 1.267
mp_alltoall_d11v 2130 13.8 1.229 1.249 1.229 1.249
acc_transpose_blocks_sync 27432 16.5 1.114 1.158 1.114 1.158
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.106 1.124
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.998 1.051
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.948 0.962
mp_alltoall_z22v 1201 16.6 0.937 0.953 0.937 0.953
qs_create_task_list 11 7.9 0.000 0.000 0.938 0.950
generate_qs_task_list 11 8.9 0.372 0.392 0.938 0.949
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.262000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=710.636364, yerr=14.386058
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/09/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 198.287135E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 8410880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 117.0
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 501.616640E+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 0.030 0.043 83.164 83.166
qs_mol_dyn_low 1 2.0 0.003 0.003 82.865 82.876
qs_forces 11 3.9 0.003 0.003 82.797 82.798
qs_energies 11 4.9 0.001 0.002 79.853 79.867
scf_env_do_scf 11 5.9 0.000 0.001 70.847 70.849
scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 65.123 65.123
dbcsr_multiply_generic 2055 12.4 0.107 0.109 51.253 51.501
qs_scf_new_mos 99 7.5 0.000 0.001 47.728 47.855
qs_scf_loop_do_ot 99 8.5 0.000 0.001 47.727 47.855
ot_scf_mini 99 9.5 0.002 0.002 45.271 45.409
velocity_verlet 10 3.0 0.001 0.002 44.021 44.022
multiply_cannon 2055 13.4 0.185 0.190 42.667 43.695
multiply_cannon_loop 2055 14.4 1.780 1.843 41.634 42.661
ot_mini 99 10.5 0.001 0.001 26.578 26.704
qs_ot_get_derivative 99 11.5 0.001 0.001 19.685 19.794
multiply_cannon_multrec 49320 15.4 11.386 12.066 17.359 17.989
rebuild_ks_matrix 110 8.3 0.000 0.000 14.700 14.829
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 14.700 14.828
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.851 12.955
mp_waitall_1 220248 16.4 11.071 11.992 11.071 11.992
qs_ot_get_p 110 10.4 0.001 0.001 10.063 10.200
multiply_cannon_sync_h2d 49320 15.4 9.582 10.140 9.582 10.140
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.584 8.126
multiply_cannon_metrocomm3 49320 15.4 0.084 0.088 6.484 7.711
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.259 7.665
apply_single 110 13.6 0.000 0.001 7.259 7.665
sum_up_and_integrate 110 10.3 0.002 0.003 7.131 7.143
integrate_v_rspace 110 11.3 0.003 0.003 7.105 7.124
init_scf_run 11 5.9 0.000 0.001 6.892 6.892
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.891 6.892
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.623 6.778
calculate_rho_elec 110 8.6 0.020 0.024 6.622 6.777
ot_diis_step 99 11.5 0.006 0.006 6.660 6.660
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.631 6.648
dbcsr_mm_accdrv_process 87628 16.1 3.007 3.102 5.842 6.123
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.823 5.824
init_scf_loop 11 6.9 0.000 0.000 5.698 5.699
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.294 5.356
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.152 5.179
cp_fm_diag_elpa_base 48 14.0 5.139 5.167 5.150 5.177
mp_sum_l 6594 12.7 3.885 4.671 3.885 4.671
make_m2s 4110 13.4 0.062 0.067 4.246 4.349
make_images 4110 14.4 0.177 0.190 4.148 4.256
wfi_extrapolate 11 7.9 0.001 0.001 4.142 4.142
calculate_dm_sparse 110 9.5 0.001 0.001 3.859 3.970
density_rs2pw 110 9.6 0.004 0.005 3.571 3.703
multiply_cannon_metrocomm1 49320 15.4 0.064 0.067 2.544 3.674
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.572 3.576
prepare_preconditioner 11 7.9 0.000 0.000 3.424 3.443
make_preconditioner 11 8.9 0.000 0.000 3.424 3.443
grid_integrate_task_list 110 12.3 3.274 3.407 3.274 3.407
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.308 3.352
pw_transfer 1331 11.6 0.055 0.067 3.230 3.314
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.224 3.271
fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.142 3.228
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.191 3.226
fft_wrap_pw1pw2_140 451 13.1 0.389 0.428 2.659 2.758
potential_pw2rs 110 12.3 0.005 0.006 2.715 2.733
calculate_first_density_matrix 1 7.0 0.000 0.001 2.650 2.656
acc_transpose_blocks 49320 15.4 0.216 0.225 2.562 2.638
jit_kernel_multiply 13 15.9 2.559 2.578 2.559 2.578
mp_alltoall_d11v 2046 13.8 2.180 2.554 2.180 2.554
fft3d_ps 1111 14.6 0.794 0.881 2.438 2.495
grid_collocate_task_list 110 9.6 2.159 2.323 2.159 2.323
transfer_rs2pw 451 10.6 0.005 0.006 2.084 2.225
mp_waitany 14300 13.8 1.915 2.187 1.915 2.187
make_images_data 4110 15.4 0.044 0.047 1.896 2.052
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.979 2.005
hybrid_alltoall_any 4261 16.3 0.086 0.484 1.655 1.935
mp_sum_d 3889 11.9 1.422 1.920 1.422 1.920
cp_fm_cholesky_invert 11 10.9 1.903 1.908 1.903 1.908
transfer_pw2rs 451 13.1 0.006 0.007 1.853 1.864
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.684 1.725
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.166000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.818182, yerr=2.622219
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 592.162816E+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 2770492.
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 0.011 0.030 71.094 71.095
qs_mol_dyn_low 1 2.0 0.003 0.003 70.376 70.892
qs_forces 11 3.9 0.003 0.003 70.300 70.301
qs_energies 11 4.9 0.001 0.002 66.947 66.950
scf_env_do_scf 11 5.9 0.001 0.001 58.369 58.372
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 50.441 50.442
dbcsr_multiply_generic 2055 12.4 0.115 0.120 38.268 38.421
velocity_verlet 10 3.0 0.001 0.002 36.886 36.887
qs_scf_new_mos 99 7.5 0.001 0.001 34.113 34.250
qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.112 34.250
ot_scf_mini 99 9.5 0.003 0.003 32.434 32.568
multiply_cannon 2055 13.4 0.226 0.247 31.376 32.344
multiply_cannon_loop 2055 14.4 1.165 1.197 30.054 30.885
ot_mini 99 10.5 0.001 0.001 18.693 18.823
multiply_cannon_multrec 24660 15.4 6.969 8.513 14.032 15.500
rebuild_ks_matrix 110 8.3 0.000 0.001 13.852 13.973
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.852 13.972
qs_ot_get_derivative 99 11.5 0.001 0.001 12.899 13.034
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.207 12.321
mp_waitall_1 176588 16.5 7.764 10.283 7.764 10.283
init_scf_loop 11 6.9 0.000 0.000 7.888 7.888
multiply_cannon_metrocomm3 24660 15.4 0.072 0.075 5.113 7.570
multiply_cannon_sync_h2d 24660 15.4 6.356 7.259 6.356 7.259
dbcsr_mm_accdrv_process 52282 16.1 5.585 6.362 6.893 7.233
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.466 7.215
apply_single 110 13.6 0.000 0.001 6.466 7.215
qs_ot_get_p 110 10.4 0.001 0.001 7.064 7.201
sum_up_and_integrate 110 10.3 0.001 0.003 6.696 6.708
integrate_v_rspace 110 11.3 0.002 0.003 6.669 6.682
init_scf_run 11 5.9 0.000 0.001 6.194 6.195
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.194 6.195
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.102 6.110
calculate_rho_elec 110 8.6 0.039 0.047 6.101 6.110
prepare_preconditioner 11 7.9 0.000 0.000 5.849 5.866
make_preconditioner 11 8.9 0.000 0.000 5.849 5.866
ot_diis_step 99 11.5 0.010 0.011 5.746 5.747
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.851 5.586
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.420 5.576
qs_ot_p2m_diag 48 11.0 0.029 0.044 5.017 5.039
make_m2s 4110 13.4 0.058 0.061 4.437 4.870
make_images 4110 14.4 0.409 0.469 4.327 4.755
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.525 4.525
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.904 3.921
cp_fm_diag_elpa_base 48 14.0 3.853 3.879 3.901 3.918
pw_transfer 1331 11.6 0.066 0.073 3.761 3.903
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.653 3.799
wfi_extrapolate 11 7.9 0.001 0.001 3.585 3.585
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.425 3.495
density_rs2pw 110 9.6 0.004 0.005 3.327 3.480
grid_integrate_task_list 110 12.3 3.157 3.353 3.157 3.353
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.287 3.289
fft_wrap_pw1pw2_140 451 13.1 0.460 0.475 3.001 3.149
calculate_dm_sparse 110 9.5 0.001 0.001 2.993 3.019
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.908 2.952
fft3d_ps 1111 14.6 1.110 1.339 2.751 2.911
make_images_data 4110 15.4 0.049 0.053 2.391 2.849
hybrid_alltoall_any 4261 16.3 0.108 0.461 2.059 2.843
cp_fm_cholesky_invert 11 10.9 2.748 2.755 2.748 2.755
potential_pw2rs 110 12.3 0.008 0.009 2.543 2.563
calculate_first_density_matrix 1 7.0 0.000 0.001 2.513 2.515
mp_sum_l 6594 12.7 1.823 2.451 1.823 2.451
grid_collocate_task_list 110 9.6 2.174 2.325 2.174 2.325
mp_alltoall_d11v 2046 13.8 1.854 2.033 1.854 2.033
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.989 2.010
acc_transpose_blocks 24660 15.4 0.117 0.120 1.982 2.010
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.861 1.862
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.803 1.815
jit_kernel_multiply 9 16.3 0.945 1.795 0.945 1.795
transfer_rs2pw 451 10.6 0.006 0.007 1.544 1.725
mp_allgather_i34 2055 14.4 0.626 1.646 0.626 1.646
multiply_cannon_metrocomm4 22605 15.4 0.078 0.083 0.780 1.590
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.550 1.560
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.491
dbcsr_complete_redistribute 325 12.2 0.239 0.302 1.221 1.488
mp_irecv_dv 57340 16.2 0.654 1.472 0.654 1.472
transfer_pw2rs 451 13.1 0.006 0.007 1.442 1.462
mp_alltoall_z22v 1111 16.6 1.371 1.451 1.371 1.451
cp_fm_cholesky_decompose 22 10.9 1.440 1.446 1.440 1.446
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=71.095000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.363636, yerr=7.401139
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 666.660864E+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 0.015 0.036 61.483 61.483
qs_mol_dyn_low 1 2.0 0.003 0.003 61.215 61.226
qs_forces 11 3.9 0.003 0.003 61.141 61.142
qs_energies 11 4.9 0.001 0.002 57.940 57.943
scf_env_do_scf 11 5.9 0.000 0.001 49.947 49.947
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 41.020 41.020
velocity_verlet 10 3.0 0.001 0.002 33.368 33.369
dbcsr_multiply_generic 2055 12.4 0.107 0.112 29.087 29.293
qs_scf_new_mos 99 7.5 0.001 0.001 26.059 26.164
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.058 26.163
ot_scf_mini 99 9.5 0.002 0.003 24.793 24.908
multiply_cannon 2055 13.4 0.212 0.218 22.558 23.731
multiply_cannon_loop 2055 14.4 0.821 0.838 21.346 22.390
ot_mini 99 10.5 0.001 0.001 13.962 14.078
rebuild_ks_matrix 110 8.3 0.000 0.000 12.317 12.437
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.317 12.436
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.839 10.948
multiply_cannon_multrec 16440 15.4 3.739 4.824 9.952 10.860
mp_waitall_1 139946 16.5 7.066 9.786 7.066 9.786
qs_ot_get_derivative 99 11.5 0.001 0.001 9.539 9.655
init_scf_loop 11 6.9 0.000 0.000 8.888 8.889
prepare_preconditioner 11 7.9 0.000 0.000 7.128 7.145
make_preconditioner 11 8.9 0.000 0.000 7.128 7.145
multiply_cannon_metrocomm3 16440 15.4 0.046 0.049 4.228 7.032
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.428 6.800
sum_up_and_integrate 110 10.3 0.001 0.002 6.434 6.449
integrate_v_rspace 110 11.3 0.003 0.003 6.409 6.424
dbcsr_mm_accdrv_process 34862 16.1 5.326 5.769 6.058 6.200
qs_ot_get_p 110 10.4 0.001 0.001 5.925 6.076
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.937 5.948
calculate_rho_elec 110 8.6 0.059 0.059 5.936 5.947
init_scf_run 11 5.9 0.000 0.001 5.544 5.544
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.544 5.544
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.891 5.362
apply_single 110 13.6 0.000 0.000 4.890 5.362
make_m2s 4110 13.4 0.050 0.052 4.431 4.793
make_images 4110 14.4 0.399 0.521 4.316 4.678
ot_diis_step 99 11.5 0.011 0.011 4.393 4.393
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.181 4.184
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.253 3.870
multiply_cannon_sync_h2d 16440 15.4 3.214 3.805 3.214 3.805
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.770 3.771
pw_transfer 1331 11.6 0.066 0.073 3.706 3.714
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.599 3.608
grid_integrate_task_list 110 12.3 3.180 3.392 3.180 3.392
density_rs2pw 110 9.6 0.004 0.005 3.162 3.371
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.174 3.183
cp_fm_diag_elpa_base 48 14.0 3.105 3.137 3.172 3.181
fft_wrap_pw1pw2_140 451 13.1 0.578 0.586 3.047 3.061
wfi_extrapolate 11 7.9 0.001 0.001 3.058 3.058
make_images_data 4110 15.4 0.046 0.051 2.471 2.980
hybrid_alltoall_any 4261 16.3 0.110 0.381 2.212 2.895
cp_fm_cholesky_invert 11 10.9 2.860 2.868 2.860 2.868
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.798 2.799
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.590 2.655
calculate_dm_sparse 110 9.5 0.001 0.001 2.572 2.606
fft3d_ps 1111 14.6 1.088 1.098 2.542 2.551
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.477
grid_collocate_task_list 110 9.6 2.220 2.432 2.220 2.432
calculate_first_density_matrix 1 7.0 0.000 0.000 2.389 2.391
multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.864 2.390
potential_pw2rs 110 12.3 0.011 0.011 2.266 2.276
mp_irecv_dv 48980 15.7 0.789 2.258 0.789 2.258
mp_alltoall_d11v 2046 13.8 1.883 2.180 1.883 2.180
mp_sum_l 6594 12.7 1.472 2.146 1.472 2.146
dbcsr_complete_redistribute 325 12.2 0.327 0.377 1.537 2.028
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.989 1.989
cp_fm_upper_to_full 70 14.2 1.420 1.811 1.420 1.811
cp_fm_cholesky_decompose 22 10.9 1.698 1.714 1.698 1.714
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.673 1.689
acc_transpose_blocks 16440 15.4 0.078 0.080 1.594 1.641
mp_allgather_i34 2055 14.4 0.523 1.631 0.523 1.631
transfer_rs2pw 451 10.6 0.005 0.006 1.411 1.612
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.497 1.511
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.030 1.498
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.376 1.475
mp_waitany 17072 13.8 1.156 1.377 1.156 1.377
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.321 1.333
transfer_pw2rs 451 13.1 0.005 0.005 1.256 1.263
mp_alltoall_z22v 1111 16.6 1.236 1.252 1.236 1.252
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.483000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.181818, yerr=9.073620
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 731.021312E+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 0.009 0.029 67.877 67.888
qs_mol_dyn_low 1 2.0 0.003 0.003 67.645 67.656
qs_forces 11 3.9 0.005 0.006 67.580 67.590
qs_energies 11 4.9 0.001 0.002 64.187 64.198
scf_env_do_scf 11 5.9 0.000 0.001 55.782 55.792
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 43.958 43.965
velocity_verlet 10 3.0 0.001 0.002 38.424 38.432
dbcsr_multiply_generic 2055 12.4 0.114 0.122 31.460 31.790
qs_scf_new_mos 99 7.5 0.001 0.001 28.578 28.698
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.578 28.698
ot_scf_mini 99 9.5 0.002 0.003 26.888 27.002
multiply_cannon 2055 13.4 0.239 0.257 23.757 25.171
multiply_cannon_loop 2055 14.4 1.413 1.479 22.341 23.162
ot_mini 99 10.5 0.001 0.001 15.487 15.627
multiply_cannon_multrec 24660 15.4 4.104 6.685 12.993 14.196
rebuild_ks_matrix 110 8.3 0.000 0.000 12.271 12.397
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.270 12.396
init_scf_loop 11 6.9 0.000 0.000 11.783 11.785
qs_ot_get_derivative 99 11.5 0.001 0.001 11.252 11.370
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.879 10.991
prepare_preconditioner 11 7.9 0.000 0.000 10.036 10.052
make_preconditioner 11 8.9 0.000 0.000 10.036 10.052
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.253 9.728
dbcsr_mm_accdrv_process 52304 16.0 7.566 9.107 8.731 9.669
mp_waitall_1 121746 16.5 4.760 6.576 4.760 6.576
sum_up_and_integrate 110 10.3 0.001 0.002 6.457 6.471
integrate_v_rspace 110 11.3 0.003 0.003 6.431 6.443
qs_ot_get_p 110 10.4 0.001 0.001 6.184 6.352
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.315 6.329
calculate_rho_elec 110 8.6 0.078 0.081 6.315 6.329
make_m2s 4110 13.4 0.061 0.063 5.967 6.274
make_images 4110 14.4 0.579 0.700 5.824 6.127
init_scf_run 11 5.9 0.000 0.001 5.641 5.642
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.640 5.642
cp_fm_upper_to_full 70 14.2 3.343 4.860 3.343 4.860
qs_ot_p2m_diag 48 11.0 0.055 0.064 4.222 4.240
ot_diis_step 99 11.5 0.011 0.012 4.197 4.198
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.093 4.190
apply_single 110 13.6 0.000 0.000 4.092 4.190
pw_transfer 1331 11.6 0.066 0.075 3.930 3.964
dbcsr_complete_redistribute 325 12.2 0.421 0.472 2.775 3.916
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.831 3.886
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.823 3.861
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.652 3.652
density_rs2pw 110 9.6 0.004 0.004 3.387 3.564
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.394 3.458
grid_integrate_task_list 110 12.3 3.298 3.415 3.298 3.415
make_images_data 4110 15.4 0.049 0.053 3.028 3.378
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.177 3.311
hybrid_alltoall_any 4261 16.3 0.124 0.460 2.530 3.289
fft_wrap_pw1pw2_140 451 13.1 0.612 0.633 3.218 3.259
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.512 3.207
wfi_extrapolate 11 7.9 0.001 0.001 3.120 3.121
calculate_dm_sparse 110 9.5 0.001 0.001 3.071 3.107
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.091 3.102
cp_fm_diag_elpa_base 48 14.0 2.939 2.999 3.088 3.100
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.774 2.890
mp_alltoall_i22 605 13.7 1.676 2.867 1.676 2.867
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.862 2.864
cp_fm_cholesky_invert 11 10.9 2.787 2.798 2.787 2.798
fft3d_ps 1111 14.6 1.084 1.113 2.703 2.720
acc_transpose_blocks 24660 15.4 0.115 0.118 2.434 2.580
multiply_cannon_sync_h2d 24660 15.4 2.390 2.532 2.390 2.532
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.465 2.513
calculate_first_density_matrix 1 7.0 0.000 0.001 2.425 2.428
grid_collocate_task_list 110 9.6 2.266 2.426 2.266 2.426
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.251 2.252
mp_alltoall_d11v 2046 13.8 2.049 2.184 2.049 2.184
potential_pw2rs 110 12.3 0.012 0.013 2.131 2.139
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.828 1.864
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.716
cp_fm_cholesky_decompose 22 10.9 1.662 1.695 1.662 1.695
multiply_cannon_metrocomm4 20550 15.4 0.062 0.066 0.844 1.670
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.627 1.648
transfer_rs2pw 451 10.6 0.005 0.006 1.450 1.648
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.633 1.645
mp_sum_l 6594 12.7 1.047 1.604 1.047 1.604
mp_irecv_dv 62702 16.1 0.740 1.587 0.740 1.587
mp_allgather_i34 2055 14.4 0.503 1.526 0.503 1.526
acc_transpose_blocks_sync 73980 16.4 1.408 1.525 1.408 1.525
mp_alltoall_z22v 1111 16.6 1.402 1.458 1.402 1.458
jit_kernel_multiply 8 15.9 0.820 1.440 0.820 1.440
mp_waitany 13376 13.8 1.153 1.403 1.153 1.403
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.888000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=693.909091, yerr=7.856145
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 859.680768E+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 0.014 0.030 57.748 57.749
qs_mol_dyn_low 1 2.0 0.003 0.003 57.460 57.470
qs_forces 11 3.9 0.003 0.003 57.393 57.394
qs_energies 11 4.9 0.001 0.002 53.699 53.704
scf_env_do_scf 11 5.9 0.000 0.001 45.057 45.058
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 36.920 36.922
velocity_verlet 10 3.0 0.002 0.002 32.375 32.378
dbcsr_multiply_generic 2055 12.4 0.105 0.109 24.093 24.254
qs_scf_new_mos 99 7.5 0.001 0.001 21.561 21.614
qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.560 21.613
ot_scf_mini 99 9.5 0.002 0.002 20.277 20.301
multiply_cannon 2055 13.4 0.239 0.247 17.987 19.599
multiply_cannon_loop 2055 14.4 0.602 0.622 16.659 17.070
rebuild_ks_matrix 110 8.3 0.000 0.000 12.237 12.259
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.236 12.259
ot_mini 99 10.5 0.001 0.001 11.125 11.145
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.916 10.934
multiply_cannon_multrec 8220 15.4 3.184 4.338 7.579 8.476
init_scf_loop 11 6.9 0.000 0.000 8.090 8.091
mp_waitall_1 103326 16.6 6.553 8.054 6.553 8.054
qs_ot_get_derivative 99 11.5 0.001 0.001 7.402 7.426
sum_up_and_integrate 110 10.3 0.001 0.002 6.709 6.721
integrate_v_rspace 110 11.3 0.003 0.003 6.682 6.695
prepare_preconditioner 11 7.9 0.000 0.000 6.380 6.384
make_preconditioner 11 8.9 0.000 0.000 6.380 6.384
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.237 6.255
calculate_rho_elec 110 8.6 0.114 0.115 6.236 6.255
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.926 6.020
init_scf_run 11 5.9 0.000 0.001 5.419 5.419
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.419 5.419
dbcsr_mm_accdrv_process 17442 15.9 3.116 4.108 4.255 5.159
qs_ot_get_p 110 10.4 0.001 0.001 4.999 5.037
make_m2s 4110 13.4 0.039 0.040 4.642 4.941
make_images 4110 14.4 0.651 0.711 4.511 4.808
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 2.982 4.359
pw_transfer 1331 11.6 0.066 0.071 4.020 4.043
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.912 3.938
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.741 3.785
apply_single 110 13.6 0.000 0.000 3.741 3.785
ot_diis_step 99 11.5 0.012 0.012 3.698 3.704
grid_integrate_task_list 110 12.3 3.387 3.566 3.387 3.566
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.542 3.549
fft_wrap_pw1pw2_140 451 13.1 0.777 0.788 3.352 3.386
density_rs2pw 110 9.6 0.004 0.004 3.083 3.274
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.187 3.188
hybrid_alltoall_any 4261 16.3 0.201 0.855 2.453 3.053
cp_fm_cholesky_invert 11 10.9 3.018 3.022 3.018 3.022
make_images_data 4110 15.4 0.041 0.047 2.527 2.993
wfi_extrapolate 11 7.9 0.001 0.001 2.851 2.851
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.740 2.741
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.682 2.684
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.611 2.619
cp_fm_diag_elpa_base 48 14.0 2.552 2.582 2.609 2.617
fft3d_ps 1111 14.6 1.138 1.177 2.577 2.596
calculate_dm_sparse 110 9.5 0.001 0.001 2.511 2.546
grid_collocate_task_list 110 9.6 2.366 2.529 2.366 2.529
multiply_cannon_sync_h2d 8220 15.4 2.384 2.464 2.384 2.464
calculate_first_density_matrix 1 7.0 0.000 0.001 2.450 2.452
potential_pw2rs 110 12.3 0.015 0.016 2.349 2.351
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.269 2.290
mp_alltoall_d11v 2046 13.8 2.114 2.289 2.114 2.289
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.132 2.146
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.056 2.095
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 2.002
cp_fm_cholesky_decompose 22 10.9 1.885 1.900 1.885 1.900
dbcsr_complete_redistribute 325 12.2 0.556 0.570 1.595 1.708
mp_allgather_i34 2055 14.4 0.494 1.704 0.494 1.704
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.562 1.680
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.657
acc_transpose_blocks 8220 15.4 0.040 0.041 1.445 1.502
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.437 1.447
transfer_rs2pw 451 10.6 0.005 0.005 1.219 1.431
multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.983 1.405
qs_create_task_list 11 7.9 0.001 0.001 1.276 1.375
generate_qs_task_list 11 8.9 0.383 0.464 1.275 1.374
mp_waitany 9240 13.8 1.123 1.333 1.123 1.333
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.218 1.249
mp_alltoall_z22v 1111 16.6 1.205 1.242 1.205 1.242
transfer_pw2rs 451 13.1 0.004 0.005 1.212 1.214
jit_kernel_multiply 7 15.4 0.821 1.203 0.821 1.203
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.749000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=809.636364, yerr=10.806334
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 1.362465E+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 0.015 0.035 95.529 95.530
qs_mol_dyn_low 1 2.0 0.003 0.004 95.203 95.213
qs_forces 11 3.9 0.004 0.011 95.125 95.127
qs_energies 11 4.9 0.001 0.002 90.837 90.840
scf_env_do_scf 11 5.9 0.001 0.001 80.218 80.218
velocity_verlet 10 3.0 0.002 0.002 60.248 60.255
scf_env_do_scf_inner_loop 99 6.5 0.006 0.029 49.636 49.637
dbcsr_multiply_generic 2055 12.4 0.120 0.125 31.483 31.535
qs_scf_new_mos 99 7.5 0.001 0.001 30.456 30.512
qs_scf_loop_do_ot 99 8.5 0.001 0.001 30.455 30.511
init_scf_loop 11 6.9 0.000 0.000 30.505 30.506
ot_scf_mini 99 9.5 0.002 0.002 28.590 28.640
prepare_preconditioner 11 7.9 0.000 0.000 28.290 28.296
make_preconditioner 11 8.9 0.000 0.000 28.290 28.296
make_full_inverse_cholesky 11 9.9 0.000 0.000 22.446 27.733
multiply_cannon 2055 13.4 0.343 0.366 22.856 23.810
multiply_cannon_loop 2055 14.4 0.824 0.839 20.900 21.303
cp_fm_upper_to_full 70 14.2 12.749 18.330 12.749 18.330
ot_mini 99 10.5 0.001 0.001 15.340 15.385
rebuild_ks_matrix 110 8.3 0.000 0.001 14.809 14.828
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.809 14.828
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.424 13.443
dbcsr_complete_redistribute 325 12.2 1.010 1.042 7.705 10.914
qs_ot_get_derivative 99 11.5 0.001 0.001 10.655 10.707
mp_waitall_1 84994 16.7 8.964 10.044 8.964 10.044
multiply_cannon_multrec 8220 15.4 4.091 4.248 9.757 9.927
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.535 9.749
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.828 9.009
mp_alltoall_i22 605 13.7 5.455 8.676 5.455 8.676
qs_rho_update_rho_low 110 7.6 0.001 0.001 8.157 8.188
calculate_rho_elec 110 8.6 0.225 0.225 8.156 8.187
qs_ot_get_p 110 10.4 0.001 0.001 7.566 7.620
sum_up_and_integrate 110 10.3 0.002 0.002 7.599 7.619
integrate_v_rspace 110 11.3 0.003 0.003 7.571 7.592
make_m2s 4110 13.4 0.045 0.046 6.776 7.296
make_images 4110 14.4 0.889 0.943 6.583 7.102
cp_fm_cholesky_invert 11 10.9 6.366 6.371 6.366 6.371
init_scf_run 11 5.9 0.000 0.001 6.236 6.236
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.236 6.236
pw_transfer 1331 11.6 0.074 0.075 6.041 6.046
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.924 5.929
dbcsr_mm_accdrv_process 11614 15.7 3.838 4.127 5.519 5.734
qs_ot_p2m_diag 48 11.0 0.151 0.156 5.726 5.732
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 4.968 5.359
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.805 5.250
apply_single 110 13.6 0.000 0.000 4.805 5.250
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.132 5.133
fft_wrap_pw1pw2_140 451 13.1 1.280 1.286 5.022 5.026
ot_diis_step 99 11.5 0.015 0.015 4.662 4.664
make_images_data 4110 15.4 0.046 0.049 3.712 4.642
hybrid_alltoall_any 4261 16.3 0.264 0.566 3.596 4.558
density_rs2pw 110 9.6 0.004 0.004 4.458 4.480
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.336 4.336
cp_fm_diag_elpa_base 48 14.0 3.735 3.990 4.333 4.333
fft3d_ps 1111 14.6 1.299 1.307 3.976 3.984
grid_integrate_task_list 110 12.3 3.695 3.770 3.695 3.770
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.311 3.747
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.708 3.711
wfi_extrapolate 11 7.9 0.001 0.001 3.694 3.694
calculate_dm_sparse 110 9.5 0.001 0.001 3.251 3.283
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.166 3.168
multiply_cannon_sync_h2d 8220 15.4 3.129 3.156 3.129 3.156
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.106 3.135
potential_pw2rs 110 12.3 0.021 0.021 2.927 2.932
cp_fm_cholesky_decompose 22 10.9 2.794 2.822 2.794 2.822
mp_alltoall_d11v 2046 13.8 2.704 2.762 2.704 2.762
grid_collocate_task_list 110 9.6 2.680 2.695 2.680 2.695
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.544 2.556
mp_alltoall_z22v 1111 16.6 2.424 2.436 2.424 2.436
calculate_first_density_matrix 1 7.0 0.000 0.000 2.410 2.410
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.219 2.269
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.123 2.227
copy_dbcsr_to_fm 151 11.3 0.003 0.003 2.016 2.045
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.987 1.989
qs_create_task_list 11 7.9 0.003 0.005 1.897 1.941
generate_qs_task_list 11 8.9 0.731 0.783 1.894 1.937
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=95.530000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1252.000000, yerr=46.820741
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 1.103377E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 12049536 0.0% 0.0% 100.0%
average stack size 0.0 0.0 564.9
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 630.280192E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10439712
MPI messages size (bytes):
total size 4.526313E+12
min size 0.000000E+00
max size 4.537280E+06
average size 433.566812E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3611304 96569262080
32768 < size <= 131072 1307392 74803314688
131072 < size <= 4194304 5190114 3200150479480
4194304 < size <= 16777216 263934 1154745839544
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57182.
MP_Allreduce 11186 792.
MP_Sync 88
MP_Alltoall 2242 2551199.
MP_SendRecv 24510 18752.
MP_ISendRecv 24510 18752.
MP_Wait 42802
MP_ISend 16140 108019.
MP_IRecv 16140 108019.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.036 229.822 229.825
qs_mol_dyn_low 1 2.0 0.003 0.004 229.366 229.382
qs_forces 11 3.9 0.005 0.005 229.275 229.276
qs_energies 11 4.9 0.002 0.003 223.427 223.441
scf_env_do_scf 11 5.9 0.001 0.002 206.047 206.051
scf_env_do_scf_inner_loop 118 6.6 0.004 0.011 181.107 181.109
velocity_verlet 10 3.0 0.003 0.004 139.021 139.022
qs_scf_new_mos 118 7.6 0.001 0.001 137.276 137.538
qs_scf_loop_do_ot 118 8.6 0.001 0.001 137.275 137.537
ot_scf_mini 118 9.6 0.003 0.003 130.346 130.569
dbcsr_multiply_generic 2529 12.6 0.183 0.187 127.971 128.691
multiply_cannon 2529 13.6 0.246 0.254 103.179 104.876
multiply_cannon_loop 2529 14.6 2.341 2.456 100.378 102.266
ot_mini 118 10.6 0.001 0.001 67.893 68.086
multiply_cannon_multrec 60696 15.6 32.305 34.412 41.865 43.995
qs_ot_get_derivative 118 11.6 0.001 0.001 42.736 42.946
qs_ot_get_p 129 10.4 0.001 0.001 39.932 40.219
rebuild_ks_matrix 129 8.3 0.001 0.001 36.016 36.410
qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 36.015 36.409
mp_waitall_1 269446 16.5 31.109 34.108 31.109 34.108
qs_ks_update_qs_env 129 7.6 0.001 0.001 32.436 32.776
qs_ot_p2m_diag 84 11.4 0.080 0.099 32.129 32.202
cp_dbcsr_syevd 84 12.4 0.005 0.005 29.428 29.432
multiply_cannon_sync_h2d 60696 15.6 27.080 29.222 27.080 29.222
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.752 25.747
apply_single 129 13.6 0.001 0.001 24.752 25.746
cp_fm_diag_elpa 84 13.4 0.000 0.000 25.537 25.573
cp_fm_diag_elpa_base 84 14.4 25.382 25.453 25.531 25.566
ot_diis_step 118 11.6 0.008 0.008 24.915 24.917
init_scf_loop 11 6.9 0.000 0.001 24.849 24.850
prepare_preconditioner 11 7.9 0.000 0.000 19.985 20.045
make_preconditioner 11 8.9 0.000 0.000 19.985 20.045
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 19.599 19.772
make_full_inverse_cholesky 11 9.9 0.000 0.000 19.152 19.378
multiply_cannon_metrocomm3 60696 15.6 0.123 0.128 15.539 17.596
make_m2s 5058 13.6 0.107 0.113 15.765 16.176
sum_up_and_integrate 129 10.3 0.002 0.005 16.073 16.089
integrate_v_rspace 129 11.3 0.003 0.004 16.014 16.031
make_images 5058 14.6 0.404 0.422 15.579 15.999
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.613 15.716
calculate_rho_elec 129 8.7 0.045 0.064 15.613 15.715
init_scf_run 11 5.9 0.000 0.001 13.009 13.010
scf_env_initial_rho_setup 11 6.9 0.000 0.001 13.009 13.010
cp_fm_cholesky_invert 11 10.9 11.415 11.424 11.415 11.424
dbcsr_mm_accdrv_process 125516 16.2 4.461 4.871 9.099 9.921
density_rs2pw 129 9.7 0.006 0.007 9.171 9.786
wfi_extrapolate 11 7.9 0.001 0.001 9.721 9.721
multiply_cannon_metrocomm1 60696 15.6 0.095 0.099 6.908 9.490
pw_transfer 1559 11.6 0.076 0.097 9.039 9.281
fft_wrap_pw1pw2 1301 12.7 0.010 0.013 8.835 9.079
mp_sum_l 8016 12.9 7.745 9.064 7.745 9.064
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.812 8.941
calculate_dm_sparse 129 9.5 0.001 0.001 8.779 8.897
make_images_data 5058 15.6 0.068 0.072 7.588 8.574
qs_ot_get_orbitals 118 10.6 0.001 0.001 8.179 8.258
grid_integrate_task_list 129 12.3 7.029 7.720 7.029 7.720
hybrid_alltoall_any 5245 16.5 0.299 2.286 6.501 7.471
fft3d_ps 1301 14.7 2.213 2.860 6.845 7.224
fft_wrap_pw1pw2_140 527 13.2 1.115 1.176 6.811 7.056
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.755 6.768
potential_pw2rs 129 12.3 0.009 0.010 6.370 6.449
mp_alltoall_d11v 2429 14.1 4.863 6.396 4.863 6.396
cp_fm_cholesky_decompose 22 10.9 6.364 6.381 6.364 6.381
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.846 5.968
grid_collocate_task_list 129 9.7 4.879 5.289 4.879 5.289
transfer_rs2pw 527 10.6 0.008 0.009 4.552 5.253
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=229.825000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.545455, yerr=5.929336
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.183246E+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 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 840.564736E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834845264
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4010 58100.
MP_Allreduce 11103 959.
MP_Sync 87
MP_Alltoall 1969 5161471.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.034 208.077 208.079
qs_mol_dyn_low 1 2.0 0.003 0.004 207.553 207.569
qs_forces 11 3.9 0.004 0.005 207.441 207.443
qs_energies 11 4.9 0.004 0.005 200.549 200.562
scf_env_do_scf 11 5.9 0.001 0.001 183.414 183.424
scf_env_do_scf_inner_loop 117 6.6 0.003 0.011 146.299 146.302
velocity_verlet 10 3.0 0.001 0.002 130.193 130.195
qs_scf_new_mos 117 7.6 0.001 0.001 104.621 105.144
qs_scf_loop_do_ot 117 8.6 0.001 0.001 104.620 105.144
dbcsr_multiply_generic 2507 12.6 0.190 0.196 100.183 101.417
ot_scf_mini 117 9.6 0.004 0.004 99.706 100.259
multiply_cannon 2507 13.6 0.508 0.569 78.161 82.721
multiply_cannon_loop 2507 14.6 1.577 1.641 74.409 77.081
ot_mini 117 10.6 0.001 0.001 52.126 52.651
mp_waitall_1 214728 16.6 25.636 40.393 25.636 40.393
multiply_cannon_multrec 30084 15.6 21.374 26.722 31.976 37.692
init_scf_loop 11 6.9 0.000 0.000 37.015 37.016
rebuild_ks_matrix 128 8.3 0.001 0.001 33.884 34.481
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 33.884 34.480
prepare_preconditioner 11 7.9 0.000 0.000 32.582 32.630
make_preconditioner 11 8.9 0.000 0.000 32.582 32.630
make_full_inverse_cholesky 11 9.9 0.000 0.000 31.223 31.815
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.540 31.076
qs_ot_get_derivative 117 11.6 0.001 0.002 30.075 30.630
qs_ot_get_p 128 10.4 0.001 0.001 29.115 29.770
multiply_cannon_metrocomm3 30084 15.6 0.097 0.102 15.244 28.900
qs_ot_p2m_diag 83 11.4 0.189 0.217 23.438 23.476
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.144 23.192
apply_single 128 13.6 0.001 0.001 22.144 23.192
cp_dbcsr_syevd 83 12.4 0.006 0.006 22.103 22.106
ot_diis_step 117 11.6 0.014 0.015 21.869 21.871
multiply_cannon_sync_h2d 30084 15.6 18.317 20.604 18.317 20.604
cp_fm_cholesky_invert 11 10.9 18.963 18.975 18.963 18.975
cp_fm_diag_elpa 83 13.4 0.000 0.000 18.223 18.256
cp_fm_diag_elpa_base 83 14.4 17.901 18.039 18.217 18.245
make_m2s 5014 13.6 0.090 0.096 15.909 17.557
make_images 5014 14.6 1.178 1.373 15.698 17.343
sum_up_and_integrate 128 10.3 0.002 0.004 15.356 15.390
integrate_v_rspace 128 11.3 0.003 0.003 15.296 15.334
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.220 15.253
calculate_rho_elec 128 8.7 0.087 0.104 15.219 15.252
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 12.075 12.485
init_scf_run 11 5.9 0.000 0.001 12.161 12.163
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.161 12.162
make_images_data 5014 15.6 0.068 0.077 9.119 11.257
dbcsr_mm_accdrv_process 62242 16.2 5.452 6.420 10.049 10.627
hybrid_alltoall_any 5200 16.5 0.356 1.554 7.642 10.452
multiply_cannon_metrocomm4 27577 15.6 0.104 0.116 3.727 10.313
mp_irecv_dv 69486 16.3 3.527 9.924 3.527 9.924
density_rs2pw 128 9.7 0.006 0.007 8.810 9.344
pw_transfer 1547 11.6 0.085 0.098 9.220 9.307
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.996 9.087
wfi_extrapolate 11 7.9 0.001 0.001 8.886 8.886
cp_fm_cholesky_decompose 22 10.9 8.566 8.654 8.566 8.654
grid_integrate_task_list 128 12.3 7.144 7.638 7.144 7.638
fft_wrap_pw1pw2_140 523 13.2 1.210 1.235 7.503 7.618
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.618 7.429
calculate_dm_sparse 128 9.5 0.001 0.001 6.598 6.751
fft3d_ps 1291 14.7 2.842 3.032 6.559 6.643
mp_sum_l 7950 12.9 4.323 6.419 4.323 6.419
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.308 6.315
potential_pw2rs 128 12.3 0.015 0.017 5.783 5.819
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.609 5.685
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.313 5.473
mp_alltoall_d11v 2415 14.1 4.536 5.453 4.536 5.453
grid_collocate_task_list 128 9.7 5.000 5.417 5.000 5.417
mp_allgather_i34 2507 14.6 2.261 5.317 2.261 5.317
transfer_rs2pw 523 10.6 0.007 0.007 4.332 5.004
dbcsr_complete_redistribute 395 12.7 0.813 0.933 3.592 4.556
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=208.079000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.090909, yerr=4.316028
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 957.550592E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931530938576
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58351.
MP_Allreduce 11057 1000.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.040 0.088 202.546 202.548
qs_mol_dyn_low 1 2.0 0.003 0.005 201.972 202.005
qs_forces 11 3.9 0.004 0.005 201.859 201.863
qs_energies 11 4.9 0.002 0.008 195.038 195.055
scf_env_do_scf 11 5.9 0.001 0.003 178.177 178.178
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 136.314 136.315
velocity_verlet 10 3.0 0.003 0.004 129.086 129.088
qs_scf_new_mos 117 7.6 0.001 0.001 95.887 96.353
qs_scf_loop_do_ot 117 8.6 0.001 0.001 95.886 96.352
ot_scf_mini 117 9.6 0.003 0.004 91.445 91.930
dbcsr_multiply_generic 2507 12.6 0.183 0.191 86.982 88.766
multiply_cannon 2507 13.6 0.509 0.529 64.355 68.655
multiply_cannon_loop 2507 14.6 1.133 1.203 60.695 65.078
ot_mini 117 10.6 0.001 0.001 46.903 47.428
init_scf_loop 11 6.9 0.001 0.005 41.735 41.736
mp_waitall_1 170520 16.6 28.088 39.609 28.088 39.609
prepare_preconditioner 11 7.9 0.000 0.001 37.587 37.645
make_preconditioner 11 8.9 0.000 0.002 37.587 37.645
make_full_inverse_cholesky 11 9.9 0.000 0.000 35.081 36.552
rebuild_ks_matrix 128 8.3 0.001 0.001 32.027 32.756
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 32.026 32.755
qs_ot_get_p 128 10.4 0.001 0.001 29.262 29.839
qs_ks_update_qs_env 128 7.6 0.001 0.001 28.909 29.550
multiply_cannon_metrocomm3 20056 15.6 0.063 0.067 16.696 28.252
qs_ot_get_derivative 117 11.6 0.001 0.002 26.743 27.248
multiply_cannon_multrec 20056 15.6 12.975 15.959 22.290 25.359
qs_ot_p2m_diag 83 11.4 0.266 0.273 24.244 24.288
cp_dbcsr_syevd 83 12.4 0.005 0.006 22.805 22.807
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.027 21.318
apply_single 128 13.6 0.001 0.001 20.027 21.317
ot_diis_step 117 11.6 0.018 0.018 19.969 19.970
cp_fm_cholesky_invert 11 10.9 18.573 18.587 18.573 18.587
cp_fm_diag_elpa 83 13.4 0.000 0.000 18.531 18.555
cp_fm_diag_elpa_base 83 14.4 18.050 18.249 18.526 18.549
make_m2s 5014 13.6 0.080 0.084 16.052 16.995
make_images 5014 14.6 1.166 1.271 15.821 16.758
sum_up_and_integrate 128 10.3 0.002 0.003 15.618 15.646
integrate_v_rspace 128 11.3 0.003 0.004 15.558 15.581
multiply_cannon_sync_h2d 20056 15.6 13.386 15.493 13.386 15.493
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.419 15.493
calculate_rho_elec 128 8.7 0.130 0.145 15.418 15.492
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.133 11.516
init_scf_run 11 5.9 0.000 0.001 11.376 11.376
scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.375 11.376
make_images_data 5014 15.6 0.063 0.072 9.361 10.800
hybrid_alltoall_any 5200 16.5 0.455 2.056 8.096 9.991
multiply_cannon_metrocomm4 17549 15.6 0.066 0.077 3.459 9.730
cp_fm_cholesky_decompose 22 10.9 9.708 9.729 9.708 9.729
pw_transfer 1547 11.6 0.086 0.103 9.419 9.540
mp_irecv_dv 50230 16.2 3.333 9.471 3.333 9.471
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.194 9.321
dbcsr_mm_accdrv_process 41502 16.2 5.779 5.956 8.812 8.943
density_rs2pw 128 9.7 0.006 0.006 8.460 8.760
wfi_extrapolate 11 7.9 0.001 0.001 8.311 8.311
grid_integrate_task_list 128 12.3 7.300 7.806 7.300 7.806
fft_wrap_pw1pw2_140 523 13.2 1.302 1.337 7.606 7.744
cp_fm_upper_to_full 105 14.8 5.918 7.557 5.918 7.557
dbcsr_complete_redistribute 395 12.7 1.171 1.200 5.249 7.179
mp_sum_l 7950 12.9 4.791 6.927 4.791 6.927
fft3d_ps 1291 14.7 2.762 2.980 6.572 6.665
calculate_dm_sparse 128 9.5 0.001 0.001 6.049 6.150
mp_alltoall_d11v 2415 14.1 5.286 6.018 5.286 6.018
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.268 5.961
potential_pw2rs 128 12.3 0.020 0.022 5.850 5.879
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.786 5.793
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.770 5.695
grid_collocate_task_list 128 9.7 5.162 5.583 5.162 5.583
mp_allgather_i34 2507 14.6 2.153 5.269 2.153 5.269
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.587 4.795
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.467 4.548
transfer_rs2pw 523 10.6 0.006 0.007 3.945 4.374
mp_alltoall_i22 716 14.1 2.256 4.337 2.256 4.337
transfer_fm_to_dbcsr 11 9.9 0.018 0.025 2.487 4.303
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=202.548000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=905.818182, yerr=14.357881
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 4.387242E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 6026880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.3
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.154310E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1153224
MPI messages size (bytes):
total size 2.039489E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.768511E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 322096 36390305792
131072 < size <= 4194304 721976 792118951936
4194304 < size <= 16777216 70800 669922227920
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4039 57682.
MP_Allreduce 11174 1079.
MP_Sync 88
MP_Alltoall 1724 12509605.
MP_SendRecv 5934 75008.
MP_ISendRecv 5934 75008.
MP_Wait 22612
MP_ISend 15064 244788.
MP_IRecv 15064 244788.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.033 218.057 218.057
qs_mol_dyn_low 1 2.0 0.003 0.005 217.623 217.637
qs_forces 11 3.9 0.004 0.004 217.492 217.500
qs_energies 11 4.9 0.003 0.014 210.220 210.231
scf_env_do_scf 11 5.9 0.001 0.002 192.394 192.404
velocity_verlet 10 3.0 0.003 0.005 143.850 143.854
scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 137.032 137.037
qs_scf_new_mos 118 7.6 0.001 0.001 97.784 98.153
qs_scf_loop_do_ot 118 8.6 0.001 0.001 97.783 98.153
ot_scf_mini 118 9.6 0.003 0.004 92.950 93.279
dbcsr_multiply_generic 2529 12.6 0.192 0.198 85.552 86.422
multiply_cannon 2529 13.6 0.552 0.590 57.576 60.353
init_scf_loop 11 6.9 0.001 0.003 55.164 55.169
multiply_cannon_loop 2529 14.6 1.847 1.937 53.059 55.166
prepare_preconditioner 11 7.9 0.000 0.000 50.869 50.897
make_preconditioner 11 8.9 0.000 0.002 50.869 50.897
make_full_inverse_cholesky 11 9.9 0.012 0.022 44.239 49.532
ot_mini 118 10.6 0.001 0.001 46.783 47.125
qs_ot_get_p 129 10.4 0.001 0.001 31.609 31.983
multiply_cannon_multrec 30348 15.6 13.731 18.801 26.717 31.464
rebuild_ks_matrix 129 8.3 0.001 0.001 30.839 31.135
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.839 31.134
mp_waitall_1 149172 16.7 19.944 30.149 19.944 30.149
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.886 28.153
qs_ot_get_derivative 118 11.6 0.002 0.002 26.427 26.764
qs_ot_p2m_diag 84 11.4 0.347 0.395 26.455 26.518
cp_dbcsr_syevd 84 12.4 0.005 0.006 24.725 24.728
make_m2s 5058 13.6 0.098 0.102 22.783 23.839
make_images 5058 14.6 1.985 2.323 22.468 23.525
cp_fm_cholesky_invert 11 10.9 21.252 21.261 21.252 21.261
cp_fm_diag_elpa 84 13.4 0.000 0.000 20.542 20.556
cp_fm_diag_elpa_base 84 14.4 19.434 19.834 20.533 20.547
ot_diis_step 118 11.6 0.018 0.019 20.227 20.228
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.605 20.192
apply_single 129 13.6 0.001 0.001 19.604 20.192
cp_fm_upper_to_full 106 14.8 11.949 17.733 11.949 17.733
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.478 15.542
calculate_rho_elec 129 8.7 0.174 0.191 15.477 15.541
multiply_cannon_metrocomm3 30348 15.6 0.050 0.053 6.573 15.476
sum_up_and_integrate 129 10.3 0.002 0.003 15.199 15.227
integrate_v_rspace 129 11.3 0.003 0.004 15.139 15.169
make_images_data 5058 15.6 0.068 0.076 12.412 14.274
dbcsr_complete_redistribute 397 12.7 1.510 1.641 9.929 13.897
dbcsr_mm_accdrv_process 62780 16.2 8.494 9.385 12.554 13.065
hybrid_alltoall_any 5245 16.5 0.538 2.227 10.838 12.960
copy_fm_to_dbcsr 210 11.7 0.001 0.002 8.243 12.201
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 11.389 11.646
init_scf_run 11 5.9 0.001 0.006 11.589 11.590
scf_env_initial_rho_setup 11 6.9 0.000 0.002 11.588 11.590
multiply_cannon_sync_h2d 30348 15.6 10.541 11.337 10.541 11.337
cp_fm_cholesky_decompose 22 10.9 10.501 10.593 10.501 10.593
transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.608 10.450
mp_alltoall_i22 720 14.1 5.983 10.053 5.983 10.053
pw_transfer 1559 11.6 0.086 0.099 9.463 9.549
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.235 9.325
density_rs2pw 129 9.7 0.006 0.006 8.182 8.630
wfi_extrapolate 11 7.9 0.001 0.001 8.450 8.450
fft_wrap_pw1pw2_140 527 13.2 1.455 1.495 7.931 8.037
grid_integrate_task_list 129 12.3 7.606 7.930 7.606 7.930
multiply_cannon_metrocomm4 25290 15.6 0.085 0.096 2.832 7.103
mp_irecv_dv 76751 16.2 2.677 6.826 2.677 6.826
calculate_dm_sparse 129 9.5 0.001 0.001 6.574 6.655
mp_alltoall_d11v 2429 14.1 5.964 6.572 5.964 6.572
fft3d_ps 1301 14.7 2.869 2.950 6.393 6.442
grid_collocate_task_list 129 9.7 5.329 5.709 5.329 5.709
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.647 5.696
potential_pw2rs 129 12.3 0.024 0.024 5.244 5.260
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.053 5.147
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.622 4.668
mp_sum_l 8016 12.9 3.249 4.558 3.249 4.558
qs_energies_init_hamiltonians 11 5.9 0.003 0.009 4.546 4.549
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.408 4.506
mp_allgather_i34 2529 14.6 2.585 4.469 2.585 4.469
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=218.057000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.000000, yerr=19.221200
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/19/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 5.820059E+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 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 1.617355E+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 716108638608
-------------------------------------------------------------------------------
- -
- 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 3997 58273.
MP_Allreduce 11070 1167.
MP_Sync 86
MP_Alltoall 1700 18828160.
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 0.021 0.054 170.626 170.634
qs_mol_dyn_low 1 2.0 0.003 0.003 170.177 170.197
qs_forces 11 3.9 0.004 0.004 170.064 170.068
qs_energies 11 4.9 0.002 0.002 162.705 162.712
scf_env_do_scf 11 5.9 0.001 0.001 145.477 145.486
velocity_verlet 10 3.0 0.002 0.002 110.786 110.790
scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 109.920 109.921
qs_scf_new_mos 116 7.6 0.001 0.001 73.462 73.577
qs_scf_loop_do_ot 116 8.6 0.001 0.001 73.461 73.576
dbcsr_multiply_generic 2485 12.5 0.179 0.191 72.155 72.573
ot_scf_mini 116 9.6 0.003 0.004 69.045 69.160
multiply_cannon 2485 13.5 0.556 0.578 53.510 56.702
multiply_cannon_loop 2485 14.5 0.800 0.845 50.394 51.433
ot_mini 116 10.6 0.001 0.001 37.822 37.932
init_scf_loop 11 6.9 0.000 0.000 35.406 35.407
prepare_preconditioner 11 7.9 0.000 0.000 31.579 31.610
make_preconditioner 11 8.9 0.000 0.000 31.579 31.610
mp_waitall_1 124680 16.7 25.050 31.556 25.050 31.556
make_full_inverse_cholesky 11 9.9 0.014 0.028 29.496 29.740
rebuild_ks_matrix 127 8.3 0.001 0.001 28.772 28.902
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.771 28.901
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.246 26.359
multiply_cannon_multrec 9940 15.5 10.257 15.476 17.807 21.626
qs_ot_get_derivative 116 11.6 0.001 0.002 20.606 20.718
multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.984 20.543
qs_ot_get_p 127 10.4 0.001 0.001 18.531 18.660
cp_fm_cholesky_invert 11 10.9 18.062 18.067 18.062 18.067
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.267 17.431
apply_single 127 13.6 0.001 0.001 17.267 17.431
ot_diis_step 116 11.6 0.019 0.020 17.142 17.143
make_m2s 4970 13.5 0.066 0.068 14.744 15.614
make_images 4970 14.5 2.160 2.582 14.439 15.311
qs_ot_p2m_diag 82 11.4 0.490 0.495 14.638 14.656
sum_up_and_integrate 127 10.3 0.002 0.002 13.986 14.036
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.947 13.983
calculate_rho_elec 127 8.7 0.254 0.265 13.947 13.982
integrate_v_rspace 127 11.3 0.004 0.004 13.926 13.977
cp_dbcsr_syevd 82 12.4 0.005 0.006 13.460 13.461
multiply_cannon_sync_h2d 9940 15.5 10.627 10.933 10.627 10.933
cp_fm_diag_elpa 82 13.4 0.000 0.000 10.562 10.573
cp_fm_diag_elpa_base 82 14.4 10.326 10.401 10.558 10.569
init_scf_run 11 5.9 0.000 0.001 10.389 10.390
scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.389 10.389
make_images_data 4970 15.5 0.055 0.064 8.464 9.856
hybrid_alltoall_any 5155 16.4 0.836 3.742 8.313 9.466
pw_transfer 1535 11.6 0.084 0.095 9.224 9.258
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.003 9.044
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.090 8.168
grid_integrate_task_list 127 12.3 7.745 8.056 7.745 8.056
cp_fm_cholesky_decompose 22 10.9 7.891 8.029 7.891 8.029
fft_wrap_pw1pw2_140 519 13.2 1.789 1.827 7.966 8.011
dbcsr_mm_accdrv_process 20590 16.1 3.292 4.303 7.204 7.906
multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 4.332 7.654
wfi_extrapolate 11 7.9 0.001 0.001 7.349 7.349
density_rs2pw 127 9.7 0.006 0.006 6.683 6.925
calculate_dm_sparse 127 9.5 0.001 0.001 6.066 6.139
grid_collocate_task_list 127 9.7 5.537 5.862 5.537 5.862
fft3d_ps 1281 14.7 2.748 2.821 5.759 5.790
dbcsr_complete_redistribute 393 12.7 2.096 2.153 5.237 5.629
multiply_cannon_metrocomm4 7455 15.5 0.026 0.030 1.862 5.458
mp_irecv_dv 28618 15.9 1.823 5.373 1.823 5.373
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.255 5.255
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.166 5.188
mp_alltoall_d11v 2401 14.1 4.637 5.052 4.637 5.052
mp_allgather_i34 2485 14.5 1.309 4.660 1.309 4.660
potential_pw2rs 127 12.3 0.026 0.026 4.209 4.214
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.053 4.099
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.585 3.886
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.630 3.714
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.385 3.701
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.650 3.697
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.464 3.561
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.425 3.444
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.634000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1513.272727, yerr=38.026524
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456868864 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1971389988864 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992007581696 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753954734080 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613074706432 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176888320 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176888320 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911117062144 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.241596E+12 0.0% 0.0% 100.0%
flops max/rank 11.787141E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806515136 0.0% 0.0% 100.0%
number of processed stacks 1981760 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3434.6
marketing flops 145.659521E+12
-------------------------------------------------------------------------------
# multiplications 2533
max memory usage/rank 3.216749E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101320
MPI messages size (bytes):
total size 1.145104E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.301851E+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 45808 35567697920
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592330608
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4065 58253.
MP_Allreduce 11240 1499.
MP_Sync 86
MP_Alltoall 1724 36993608.
MP_SendRecv 1806 218624.
MP_ISendRecv 1806 218624.
MP_Wait 9876
MP_ISend 6456 1080169.
MP_IRecv 6456 1080169.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.052 290.748 290.755
qs_mol_dyn_low 1 2.0 0.003 0.004 290.209 290.221
qs_forces 11 3.9 0.005 0.005 290.103 290.108
qs_energies 11 4.9 0.003 0.006 281.235 281.252
scf_env_do_scf 11 5.9 0.001 0.001 258.610 258.620
velocity_verlet 10 3.0 0.002 0.002 210.831 210.840
scf_env_do_scf_inner_loop 118 6.6 0.004 0.010 135.072 135.074
init_scf_loop 11 6.9 0.000 0.000 123.266 123.268
prepare_preconditioner 11 7.9 0.000 0.000 118.443 118.460
make_preconditioner 11 8.9 0.000 0.000 118.443 118.460
make_full_inverse_cholesky 11 9.9 0.037 0.039 95.113 115.629
qs_scf_new_mos 118 7.6 0.001 0.001 90.776 90.824
qs_scf_loop_do_ot 118 8.6 0.001 0.001 90.775 90.823
ot_scf_mini 118 9.6 0.004 0.004 85.856 85.862
dbcsr_multiply_generic 2533 12.6 0.214 0.226 82.735 83.176
cp_fm_upper_to_full 104 14.8 51.907 74.222 51.907 74.222
multiply_cannon 2533 13.6 0.684 0.746 59.255 60.957
multiply_cannon_loop 2533 14.6 1.055 1.095 55.140 56.284
ot_mini 118 10.6 0.001 0.001 44.578 44.586
dbcsr_complete_redistribute 393 12.7 4.003 4.048 29.356 41.843
copy_fm_to_dbcsr 208 11.6 0.001 0.001 25.803 38.315
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.288 35.696
rebuild_ks_matrix 129 8.3 0.001 0.001 34.410 34.424
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 34.409 34.424
cp_fm_cholesky_invert 11 10.9 33.750 33.757 33.750 33.757
mp_alltoall_i22 716 14.1 21.047 33.514 21.047 33.514
mp_waitall_1 104740 16.8 28.198 32.729 28.198 32.729
qs_ks_update_qs_env 129 7.6 0.001 0.001 31.939 31.965
qs_ot_get_p 129 10.4 0.001 0.001 25.936 25.977
qs_ot_get_derivative 118 11.6 0.002 0.002 25.058 25.062
qs_ot_p2m_diag 82 11.4 0.869 0.874 21.797 21.827
make_m2s 5066 13.6 0.078 0.080 18.860 20.381
cp_dbcsr_syevd 82 12.4 0.006 0.006 20.032 20.033
multiply_cannon_metrocomm3 10132 15.6 0.025 0.026 18.821 19.976
make_images 5066 14.6 3.105 3.295 18.375 19.897
ot_diis_step 118 11.6 0.022 0.022 19.494 19.495
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 18.787 18.868
apply_single 129 13.6 0.001 0.001 18.786 18.868
multiply_cannon_multrec 10132 15.6 10.396 12.200 18.244 18.330
qs_rho_update_rho_low 129 7.7 0.001 0.001 16.983 16.997
calculate_rho_elec 129 8.7 0.485 0.486 16.982 16.997
cp_fm_diag_elpa 82 13.4 0.000 0.000 16.851 16.851
cp_fm_diag_elpa_base 82 14.4 12.489 14.030 16.847 16.847
sum_up_and_integrate 129 10.3 0.002 0.002 16.339 16.431
integrate_v_rspace 129 11.3 0.005 0.005 16.276 16.368
multiply_cannon_sync_h2d 10132 15.6 14.420 14.473 14.420 14.473
hybrid_alltoall_any 5251 16.5 1.317 3.073 10.859 13.214
make_images_data 5066 15.6 0.066 0.071 10.628 12.893
init_scf_run 11 5.9 0.000 0.001 12.263 12.266
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.263 12.265
pw_transfer 1559 11.6 0.096 0.097 11.666 11.670
fft_wrap_pw1pw2 1301 12.7 0.012 0.012 11.426 11.431
fft_wrap_pw1pw2_140 527 13.2 3.071 3.167 10.152 10.159
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.641 9.643
dbcsr_mm_accdrv_process 20950 16.1 4.187 6.224 7.597 9.508
cp_fm_cholesky_decompose 22 10.9 9.233 9.291 9.233 9.291
wfi_extrapolate 11 7.9 0.001 0.001 9.132 9.133
grid_integrate_task_list 129 12.3 8.615 8.820 8.615 8.820
qs_energies_init_hamiltonians 11 5.9 0.004 0.005 8.153 8.154
density_rs2pw 129 9.7 0.005 0.005 7.848 7.894
mp_alltoall_d11v 2417 14.1 7.178 7.320 7.178 7.320
calculate_dm_sparse 129 9.5 0.001 0.001 6.790 6.855
fft3d_ps 1301 14.7 2.879 2.892 6.630 6.699
grid_collocate_task_list 129 9.7 6.464 6.543 6.464 6.543
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.469 6.542
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.219 6.314
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=290.755000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2930.909091, yerr=152.610291
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 1.259876E+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 6956154.
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 0.014 0.042 85.391 85.392
qs_energies 1 2.0 0.000 0.000 84.861 84.873
ls_scf 1 3.0 0.000 0.000 83.930 83.943
dbcsr_multiply_generic 111 6.7 0.015 0.016 72.754 72.890
multiply_cannon 111 7.7 0.018 0.020 55.980 57.170
multiply_cannon_loop 111 8.7 0.218 0.239 52.497 53.707
ls_scf_main 1 4.0 0.000 0.000 52.456 52.456
density_matrix_trs4 2 5.0 0.002 0.003 46.899 46.990
ls_scf_init_scf 1 4.0 0.000 0.000 28.439 28.441
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.313 27.361
mp_waitall_1 11031 10.9 22.575 25.360 22.575 25.360
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.182 25.201
multiply_cannon_multrec 2664 9.7 8.169 8.906 15.638 17.420
multiply_cannon_sync_h2d 2664 9.7 13.447 14.825 13.447 14.825
make_m2s 222 7.7 0.009 0.011 13.199 13.732
make_images 222 8.7 0.099 0.110 13.177 13.711
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.708 12.921
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.503 8.721
make_images_data 222 9.7 0.004 0.005 7.698 8.258
hybrid_alltoall_any 227 10.6 0.215 1.830 6.612 8.107
dbcsr_mm_accdrv_process 4760 10.4 0.585 0.706 7.089 8.084
dbcsr_mm_accdrv_process_sort 4760 11.4 6.305 7.208 6.305 7.208
calculate_norms 4752 9.8 5.518 6.151 5.518 6.151
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.017 5.165
mp_sum_l 887 5.1 3.043 4.652 3.043 4.652
make_images_sizes 222 9.7 0.000 0.000 0.774 3.794
mp_alltoall_i44 222 10.7 0.773 3.794 0.773 3.794
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.256 3.650
multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.049 3.605
mp_irecv_dv 6231 10.9 2.034 3.579 2.034 3.579
arnoldi_extremal 4 6.8 0.000 0.000 3.299 3.319
arnoldi_normal_ev 4 7.8 0.001 0.003 3.299 3.319
build_subspace 16 8.4 0.009 0.012 3.208 3.210
ls_scf_post 1 4.0 0.000 0.000 3.035 3.048
ls_scf_store_result 1 5.0 0.000 0.000 2.856 2.896
dbcsr_special_finalize 555 9.7 0.005 0.006 2.381 2.861
dbcsr_merge_single_wm 555 10.7 0.479 0.630 2.372 2.852
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.363 2.621
make_images_pack 222 9.7 2.199 2.616 2.201 2.617
dbcsr_sort_data 658 11.4 2.151 2.568 2.151 2.568
dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.477 2.071 2.479
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.298 2.356
buffer_matrices_ensure_size 222 8.7 1.796 2.179 1.796 2.179
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.765 1.766
rebuild_ks_matrix 3 7.3 0.000 0.000 1.755 1.756
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.755 1.756
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.392000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 2.146120E+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 0.025 0.043 90.980 90.981
qs_energies 1 2.0 0.000 0.001 90.532 90.536
ls_scf 1 3.0 0.000 0.001 89.192 89.196
dbcsr_multiply_generic 111 6.7 0.015 0.017 75.180 75.472
multiply_cannon 111 7.7 0.029 0.043 53.015 58.114
ls_scf_main 1 4.0 0.000 0.001 55.351 55.355
multiply_cannon_loop 111 8.7 0.135 0.148 50.128 53.766
density_matrix_trs4 2 5.0 0.002 0.005 49.586 49.830
mp_waitall_1 9105 10.9 21.112 30.457 21.112 30.457
ls_scf_init_scf 1 4.0 0.000 0.002 30.104 30.105
ls_scf_init_matrix_S 1 5.0 0.001 0.013 28.883 28.994
multiply_cannon_multrec 1332 9.7 13.314 16.693 22.688 27.176
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.442 26.456
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.602 21.721
make_m2s 222 7.7 0.006 0.007 15.389 16.017
make_images 222 8.7 1.371 1.696 15.358 15.987
dbcsr_mm_accdrv_process 4041 10.4 0.359 0.513 8.973 10.508
make_images_data 222 9.7 0.004 0.005 8.973 9.989
dbcsr_mm_accdrv_process_sort 4041 11.4 8.491 9.988 8.491 9.988
hybrid_alltoall_any 227 10.6 0.542 2.541 8.285 9.832
mp_sum_l 887 5.1 5.314 8.811 5.314 8.811
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.221 7.810
mp_irecv_dv 3311 11.0 3.201 7.742 3.201 7.742
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.041 7.008
calculate_norms 2376 9.8 6.053 6.713 6.053 6.713
multiply_cannon_sync_h2d 1332 9.7 4.892 6.384 4.892 6.384
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.974 5.167
arnoldi_extremal 4 6.8 0.000 0.000 4.697 4.714
arnoldi_normal_ev 4 7.8 0.002 0.005 4.696 4.713
build_subspace 16 8.4 0.014 0.021 4.443 4.445
ls_scf_post 1 4.0 0.000 0.001 3.737 3.741
ls_scf_store_result 1 5.0 0.000 0.000 3.435 3.560
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.192 3.424
dbcsr_matrix_vector_mult_local 304 10.0 2.780 3.264 2.782 3.265
mp_allgather_i34 111 8.7 0.878 3.166 0.878 3.166
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.179 2.874
ls_scf_dm_to_ks 2 5.0 0.000 0.005 2.627 2.722
dbcsr_data_new 4174 10.1 2.107 2.391 2.107 2.391
make_images_pack 222 9.7 1.818 2.128 1.820 2.130
dbcsr_sort_data 436 11.2 1.841 2.107 1.841 2.107
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.883 1.885
rebuild_ks_matrix 3 7.3 0.000 0.000 1.870 1.872
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.870 1.872
make_images_sizes 222 9.7 0.000 0.000 0.650 1.859
mp_alltoall_i44 222 10.7 0.650 1.858 0.650 1.858
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.981000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1776.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 2.848731E+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 0.032 0.056 91.845 91.846
qs_energies 1 2.0 0.000 0.001 91.207 91.211
ls_scf 1 3.0 0.000 0.001 89.738 89.742
dbcsr_multiply_generic 111 6.7 0.016 0.016 74.440 74.683
ls_scf_main 1 4.0 0.000 0.001 55.981 55.984
multiply_cannon 111 7.7 0.035 0.067 51.596 55.966
multiply_cannon_loop 111 8.7 0.116 0.130 48.811 52.259
density_matrix_trs4 2 5.0 0.002 0.006 50.061 50.240
mp_waitall_1 7281 11.0 23.008 32.612 23.008 32.612
ls_scf_init_scf 1 4.0 0.000 0.002 30.061 30.063
ls_scf_init_matrix_S 1 5.0 0.000 0.002 28.882 28.944
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.558 26.571
multiply_cannon_multrec 888 9.7 12.713 15.304 21.387 24.592
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.534 21.836
make_m2s 222 7.7 0.006 0.007 16.383 17.125
make_images 222 8.7 1.580 1.855 16.345 17.088
make_images_data 222 9.7 0.004 0.004 9.549 10.520
hybrid_alltoall_any 227 10.6 0.640 2.956 8.986 10.128
dbcsr_mm_accdrv_process 3754 10.4 0.293 0.495 8.197 9.478
dbcsr_mm_accdrv_process_sort 3754 11.4 7.761 8.983 7.761 8.983
mp_sum_l 887 5.1 4.776 8.048 4.776 8.048
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.566 7.194
multiply_cannon_sync_h2d 888 9.7 6.079 7.111 6.079 7.111
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.449 7.010
mp_irecv_dv 2335 11.1 2.433 6.954 2.433 6.954
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.605 6.339
arnoldi_extremal 4 6.8 0.000 0.000 5.154 5.169
arnoldi_normal_ev 4 7.8 0.001 0.005 5.154 5.169
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.760 4.943
build_subspace 16 8.4 0.014 0.020 4.850 4.855
calculate_norms 1584 9.8 4.332 4.744 4.332 4.744
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.498 3.832
mp_allgather_i34 111 8.7 0.892 3.779 0.892 3.779
ls_scf_post 1 4.0 0.000 0.001 3.697 3.702
dbcsr_matrix_vector_mult_local 304 10.0 3.071 3.644 3.073 3.646
ls_scf_store_result 1 5.0 0.000 0.000 3.431 3.520
ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.848 2.946
dbcsr_data_new 4116 9.9 2.112 2.447 2.112 2.447
make_images_sizes 222 9.7 0.000 0.000 1.013 2.329
mp_alltoall_i44 222 10.7 1.012 2.328 1.012 2.328
dbcsr_sort_data 325 11.1 1.862 2.180 1.862 2.180
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.894 1.895
rebuild_ks_matrix 3 7.3 0.000 0.000 1.875 1.877
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.875 1.877
make_images_pack 222 9.7 1.623 1.874 1.626 1.877
dbcsr_finalize 304 7.8 0.026 0.032 1.599 1.860
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.846000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2211.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 3.389960E+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 0.028 0.047 97.931 97.932
qs_energies 1 2.0 0.000 0.000 97.336 97.343
ls_scf 1 3.0 0.000 0.000 95.676 95.686
dbcsr_multiply_generic 111 6.7 0.017 0.018 79.022 79.305
ls_scf_main 1 4.0 0.000 0.000 59.517 59.518
multiply_cannon 111 7.7 0.046 0.083 52.070 56.933
density_matrix_trs4 2 5.0 0.002 0.003 53.354 53.457
multiply_cannon_loop 111 8.7 0.152 0.167 46.932 50.803
ls_scf_init_scf 1 4.0 0.000 0.000 32.924 32.927
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.710 31.781
mp_waitall_1 6369 11.0 22.736 30.181 22.736 30.181
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.202 29.215
multiply_cannon_multrec 1332 9.7 14.162 17.508 22.147 24.816
make_m2s 222 7.7 0.007 0.008 20.938 22.448
make_images 222 8.7 3.149 3.611 20.888 22.401
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.345 17.111
make_images_data 222 9.7 0.004 0.004 11.627 13.260
hybrid_alltoall_any 227 10.6 0.796 3.760 10.880 12.890
dbcsr_mm_accdrv_process 3641 10.4 0.294 0.484 7.630 9.166
dbcsr_mm_accdrv_process_sort 3641 11.4 7.190 8.680 7.190 8.680
mp_sum_l 887 5.1 4.432 8.004 4.432 8.004
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.434 6.329
multiply_cannon_sync_h2d 1332 9.7 5.450 6.261 5.450 6.261
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.098 6.148
mp_irecv_dv 3229 10.9 2.075 6.082 2.075 6.082
arnoldi_extremal 4 6.8 0.000 0.000 5.583 5.599
arnoldi_normal_ev 4 7.8 0.001 0.005 5.583 5.599
build_subspace 16 8.4 0.014 0.021 5.240 5.247
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.590 4.968
mp_allgather_i34 111 8.7 2.249 4.860 2.249 4.860
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.563 4.769
calculate_norms 2376 9.8 4.208 4.607 4.208 4.607
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.772 4.046
dbcsr_matrix_vector_mult_local 304 10.0 3.251 3.744 3.253 3.746
dbcsr_sort_data 658 11.4 3.026 3.414 3.026 3.414
ls_scf_post 1 4.0 0.000 0.000 3.236 3.242
dbcsr_special_finalize 555 9.7 0.006 0.008 2.771 3.224
dbcsr_merge_single_wm 555 10.7 0.536 0.667 2.762 3.216
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.019 3.088
ls_scf_store_result 1 5.0 0.000 0.000 2.974 3.039
dbcsr_data_release 10477 10.7 1.586 2.386 1.586 2.386
dbcsr_finalize 304 7.8 0.049 0.061 1.807 1.979
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.932000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2755.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 4.780904E+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 0.037 0.056 92.117 92.118
qs_energies 1 2.0 0.000 0.000 91.375 91.378
ls_scf 1 3.0 0.000 0.000 89.427 89.430
dbcsr_multiply_generic 111 6.7 0.017 0.019 70.805 70.967
ls_scf_main 1 4.0 0.000 0.000 56.674 56.675
multiply_cannon 111 7.7 0.086 0.141 52.334 56.009
multiply_cannon_loop 111 8.7 0.088 0.096 49.745 51.223
density_matrix_trs4 2 5.0 0.002 0.003 49.585 49.643
ls_scf_init_scf 1 4.0 0.000 0.000 29.357 29.360
mp_waitall_1 5436 11.0 24.286 28.546 24.286 28.546
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.122 28.145
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.003 26.015
multiply_cannon_multrec 444 9.7 13.760 16.199 20.933 22.996
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.629 15.021
make_m2s 222 7.7 0.005 0.005 13.789 14.743
make_images 222 8.7 2.042 2.484 13.722 14.674
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.995 13.302
hybrid_alltoall_any 227 10.6 0.803 3.844 8.250 9.968
make_images_data 222 9.7 0.003 0.004 8.478 9.831
dbcsr_mm_accdrv_process 3003 10.4 0.339 0.398 6.860 7.991
multiply_cannon_sync_h2d 444 9.7 6.696 7.873 6.696 7.873
dbcsr_mm_accdrv_process_sort 3003 11.4 6.498 7.594 6.498 7.594
arnoldi_extremal 4 6.8 0.000 0.000 6.033 6.046
arnoldi_normal_ev 4 7.8 0.002 0.005 6.033 6.046
build_subspace 16 8.4 0.015 0.019 5.631 5.640
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.562 4.736
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.271 4.501
mp_sum_l 887 5.1 2.687 4.443 2.687 4.443
dbcsr_matrix_vector_mult_local 304 10.0 3.772 4.229 3.774 4.231
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.546 3.901
mp_irecv_dv 1241 11.2 1.532 3.873 1.532 3.873
calculate_norms 792 9.8 3.607 3.759 3.607 3.759
mp_allgather_i34 111 8.7 1.162 3.722 1.162 3.722
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.529 3.593
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.843 3.460
make_images_sizes 222 9.7 0.000 0.000 0.924 3.451
mp_alltoall_i44 222 10.7 0.924 3.451 0.924 3.451
ls_scf_post 1 4.0 0.000 0.000 3.395 3.398
ls_scf_store_result 1 5.0 0.000 0.000 3.186 3.217
dbcsr_finalize 304 7.8 0.062 0.077 2.194 2.306
dbcsr_data_new 4608 9.7 1.780 2.241 1.780 2.241
dbcsr_merge_all 275 8.9 0.480 0.528 2.053 2.147
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.021 2.022
rebuild_ks_matrix 3 7.3 0.000 0.000 1.988 1.989
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.988 1.989
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.932 1.932
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.118000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3712.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 8.878170E+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 0.073 0.090 105.272 105.273
qs_energies 1 2.0 0.000 0.000 103.938 103.949
ls_scf 1 3.0 0.000 0.000 101.004 101.015
dbcsr_multiply_generic 111 6.7 0.024 0.028 74.653 74.789
ls_scf_main 1 4.0 0.000 0.000 63.705 63.706
density_matrix_trs4 2 5.0 0.002 0.003 54.764 54.825
multiply_cannon 111 7.7 0.136 0.233 48.423 50.805
multiply_cannon_loop 111 8.7 0.099 0.101 45.323 45.864
ls_scf_init_scf 1 4.0 0.000 0.000 33.538 33.539
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.038 32.065
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.351 29.356
mp_waitall_1 4527 11.1 21.747 25.570 21.747 25.570
make_m2s 222 7.7 0.005 0.005 22.640 23.828
make_images 222 8.7 3.573 3.868 22.533 23.718
multiply_cannon_multrec 444 9.7 17.788 18.389 22.473 23.076
hybrid_alltoall_any 227 10.6 1.652 3.616 12.795 15.636
make_images_data 222 9.7 0.003 0.004 13.023 15.214
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.107 10.357
multiply_cannon_sync_h2d 444 9.7 8.790 8.840 8.790 8.840
arnoldi_extremal 4 6.8 0.000 0.000 7.519 7.526
arnoldi_normal_ev 4 7.8 0.003 0.009 7.519 7.526
build_subspace 16 8.4 0.026 0.036 6.966 6.974
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.583 5.734
dbcsr_matrix_vector_mult_local 304 10.0 5.170 5.467 5.173 5.469
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.067 5.163
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.835 5.102
dbcsr_mm_accdrv_process 1814 10.4 0.266 0.352 4.513 4.647
dbcsr_mm_accdrv_process_sort 1814 11.4 4.177 4.313 4.177 4.313
mp_allgather_i34 111 8.7 1.209 3.874 1.209 3.874
ls_scf_post 1 4.0 0.000 0.000 3.760 3.771
make_images_sizes 222 9.7 0.000 0.000 1.480 3.620
mp_alltoall_i44 222 10.7 1.480 3.620 1.480 3.620
ls_scf_store_result 1 5.0 0.000 0.000 3.481 3.517
calculate_norms 792 9.8 3.229 3.273 3.229 3.273
dbcsr_finalize 304 7.8 0.082 0.089 3.070 3.173
dbcsr_merge_all 275 8.9 0.882 0.920 2.854 2.950
qs_energies_init_hamiltonians 1 3.0 0.003 0.006 2.904 2.904
dbcsr_complete_redistribute 5 7.6 1.427 1.465 2.733 2.851
matrix_ls_to_qs 2 6.0 0.000 0.000 2.383 2.510
dbcsr_sort_data 325 11.1 2.438 2.499 2.438 2.499
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.384 2.386
dbcsr_data_new 6591 9.6 1.882 2.382 1.882 2.382
rebuild_ks_matrix 3 7.3 0.000 0.000 2.318 2.320
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.318 2.320
dbcsr_new_transposed 4 7.5 0.241 0.252 2.294 2.305
dbcsr_frobenius_norm 74 6.6 2.056 2.129 2.192 2.226
dbcsr_add_d 103 6.2 0.000 0.000 2.124 2.206
dbcsr_add_anytype 103 7.2 0.858 0.890 2.124 2.206
dbcsr_data_release 12724 10.6 1.981 2.180 1.981 2.180
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.273000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7037.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/dfc565023ea3187a044d14b931fefe7b58c72354_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 588.836864E+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 4806644.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
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-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.029 0.144 289.687 289.688
qs_mol_dyn_low 1 2.0 0.003 0.026 288.423 288.483
qs_forces 5 3.8 0.005 0.024 288.306 288.313
qs_energies 5 4.8 0.005 0.079 284.937 284.973
scf_env_do_scf 5 5.8 0.000 0.010 268.513 268.515
scf_env_do_scf_inner_loop 105 6.6 0.002 0.012 233.770 233.773
qs_scf_new_mos 105 7.6 0.000 0.001 183.624 183.816
qs_scf_loop_do_ot 105 8.6 0.001 0.001 183.623 183.815
ot_scf_mini 105 9.6 0.003 0.005 173.349 173.548
dbcsr_multiply_generic 1445 12.2 0.127 0.139 140.468 141.222
velocity_verlet 4 3.0 0.001 0.007 121.189 121.190
multiply_cannon 1445 13.2 0.278 0.288 118.163 120.812
multiply_cannon_loop 1445 14.2 2.760 2.977 115.689 117.893
qs_ot_get_p 112 10.4 0.001 0.001 78.348 78.709
qs_ot_p2m_diag 40 11.0 0.020 0.031 65.411 65.500
ot_mini 105 10.6 0.001 0.001 63.970 64.126
cp_dbcsr_syevd 40 12.0 0.002 0.002 61.836 61.839
cp_fm_syevd 40 13.0 0.000 0.000 55.533 55.695
cp_fm_redistribute_end 40 14.0 25.057 49.999 25.067 50.004
cp_fm_syevd_base 40 14.0 24.915 49.857 24.915 49.857
mp_waitall_1 488190 16.1 40.251 47.712 40.251 47.712
multiply_cannon_multrec 69360 15.2 29.745 34.587 39.271 44.146
qs_ot_get_derivative 55 11.6 0.001 0.001 42.009 42.225
multiply_cannon_metrocomm3 69360 15.2 0.208 0.219 27.485 36.877
init_scf_loop 7 6.6 0.000 0.007 34.685 34.686
multiply_cannon_sync_h2d 69360 15.2 29.101 33.606 29.101 33.606
rebuild_ks_matrix 110 8.4 0.000 0.000 33.081 33.279
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.020 33.080 33.279
qs_ks_update_qs_env 112 7.6 0.001 0.001 30.433 30.616
prepare_preconditioner 7 7.6 0.000 0.004 29.132 29.168
make_preconditioner 7 8.6 0.000 0.003 29.132 29.168
qs_rho_update_rho_low 110 7.6 0.001 0.001 23.667 24.065
calculate_rho_elec 110 8.6 0.029 0.032 23.667 24.064
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.197 23.478
apply_single 62 13.6 0.000 0.000 23.196 23.478
ot_new_cg_direction 55 11.6 0.001 0.001 21.200 21.202
make_full_inverse_cholesky 7 9.6 0.000 0.000 20.530 20.596
density_rs2pw 110 9.6 0.005 0.007 17.288 17.647
qs_ot_get_orbitals 105 10.6 0.001 0.001 15.573 15.757
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 15.227 15.372
mp_sum_l 4764 12.2 13.211 14.262 13.211 14.262
transfer_rs2pw 445 10.6 0.007 0.008 13.604 14.048
init_scf_run 5 5.8 0.000 0.002 13.539 13.540
scf_env_initial_rho_setup 5 6.8 0.000 0.001 13.539 13.540
cp_fm_cholesky_invert 7 10.6 13.406 13.428 13.406 13.428
pw_transfer 1645 12.4 0.080 0.102 12.936 13.163
fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.797 13.021
calculate_dm_sparse 110 9.5 0.000 0.001 11.892 12.095
sum_up_and_integrate 60 10.3 0.001 0.002 11.736 11.747
integrate_v_rspace 60 11.3 0.001 0.002 11.719 11.730
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.240 11.319
fft_wrap_pw1pw2_240 915 15.0 1.158 1.248 11.071 11.304
qs_vxc_create 110 10.4 0.002 0.003 11.112 11.169
check_diag 80 13.5 8.598 8.923 10.948 11.152
dbcsr_mm_accdrv_process 154766 15.8 5.878 6.357 9.395 10.476
fft3d_pb 915 16.0 2.395 2.698 9.241 9.557
make_m2s 2890 13.2 0.078 0.084 8.683 9.196
acc_transpose_blocks 69360 15.2 0.337 0.367 8.585 9.131
make_images 2890 14.2 0.242 0.261 8.577 9.090
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.004 8.712 8.734
multiply_cannon_metrocomm1 69360 15.2 0.095 0.102 5.325 8.555
make_full_single_inverse 7 9.6 0.001 0.011 8.252 8.289
calculate_first_density_matrix 1 7.0 0.000 0.004 8.226 8.237
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.001 8.109 8.171
xc_rho_set_and_dset_create 110 12.4 0.078 0.102 7.669 7.940
transfer_rs2pw_30 110 11.6 1.252 1.313 7.217 7.800
potential_pw2rs 60 12.3 0.003 0.003 7.608 7.656
mp_sendrecv_dv 168740 12.6 7.493 7.650 7.493 7.650
xc_vxc_pw_create 60 11.3 0.039 0.054 7.547 7.604
xc_pw_derive 510 13.4 0.005 0.007 6.778 6.842
mp_alltoall_z22v 2340 17.7 6.307 6.714 6.307 6.714
cp_fm_cholesky_decompose 14 10.2 6.514 6.523 6.514 6.523
transfer_pw2rs 245 13.2 0.003 0.004 6.354 6.395
acc_transpose_blocks_kernels 69360 16.2 0.814 0.888 5.975 6.278
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~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=289.688000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=560.600000, yerr=1.959592
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: dfc565023ea3187a044d14b931fefe7b58c72354
Summary: empty
Status: OK