=== This is the CP2K Performance-Test ===
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GIT Revision: 164be73c51fd9cb7dc5314b3417fa4c35b0a34c7
################# 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 1.14.2, 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: 04.10.2023
#
# \
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=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/01
job id: 49946995
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/02
job id: 49946997
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/03
job id: 49946998
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/04
job id: 49946999
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/05
job id: 49947000
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/06
job id: 49947001
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/07
job id: 49947002
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/08
job id: 49947003
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/09
job id: 49947004
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/10
job id: 49947006
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/11
job id: 49947008
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/12
job id: 49947009
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/13
job id: 49947010
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/14
job id: 49947011
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/15
job id: 49947012
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/16
job id: 49947013
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/17
job id: 49947014
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/18
job id: 49947015
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/19
job id: 49947016
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/20
job id: 49947018
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/21
job id: 49947020
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/22
job id: 49947021
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/23
job id: 49947022
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/24
job id: 49947023
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/25
job id: 49947024
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/26
job id: 49947027
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/27
job id: 49947028
--- 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/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 0.023 0.037 135.726 135.726
farming_run 1 2.0 135.191 135.193 135.689 135.693
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.489900E+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 0.021 0.099 115.706 115.766
qs_energies 1 2.0 0.000 0.000 115.492 115.494
mp2_main 1 3.0 0.000 0.000 113.297 113.299
mp2_gpw_main 1 4.0 0.028 0.034 112.232 112.234
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.699 93.012
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.642 54.953
mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.168 41.027 46.027
get_2c_integrals 1 6.0 0.008 0.009 36.960 37.885
integrate_v_rspace 273 8.0 0.441 0.455 24.581 29.433
pw_transfer 6555 10.6 0.377 0.405 26.847 27.116
grid_integrate_task_list 273 9.0 20.487 25.805 20.487 25.805
fft_wrap_pw1pw2 5465 11.4 0.046 0.049 25.462 25.803
fft_wrap_pw1pw2_100 2178 12.4 1.121 1.277 23.007 23.352
rpa_ri_compute_en 1 5.0 0.019 0.021 19.425 19.571
compute_2c_integrals 1 7.0 0.002 0.002 19.317 19.318
compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.643 18.916
mp2_eri_2c_integrate_gpw 1 9.0 2.379 2.426 18.642 18.915
cp_fm_cholesky_decompose 12 8.2 17.588 18.513 17.588 18.513
cholesky_decomp 1 7.0 0.000 0.000 16.486 17.409
fft3d_s 5443 13.4 16.150 16.408 16.173 16.430
ao_to_mo_and_store_B_mult_1 272 7.0 10.774 15.313 10.774 15.313
calculate_wavefunction 272 8.0 5.430 5.570 12.351 13.077
rpa_num_int 1 6.0 0.000 0.001 10.592 10.601
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.579 10.587
calc_mat_Q 8 8.0 0.000 0.000 9.447 9.532
contract_S_to_Q 8 9.0 0.000 0.000 8.869 8.957
calc_potential_gpw 544 9.5 0.005 0.005 8.253 8.685
parallel_gemm_fm 14 9.1 0.000 0.000 8.468 8.563
parallel_gemm_fm_cosma 14 10.1 8.467 8.563 8.467 8.563
create_integ_mat 1 6.0 0.015 0.028 8.429 8.438
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.095 8.335
potential_pw2rs 545 10.0 0.108 0.109 7.489 8.121
collocate_single_gaussian 272 10.0 0.039 0.042 7.362 7.675
array2fm 1 7.0 0.000 0.000 6.790 7.233
pw_scatter_s 2720 13.7 4.349 4.489 4.349 4.489
pw_gather_s 2722 13.2 3.432 3.793 3.432 3.793
array2fm_buffer_send 1 8.0 3.053 3.183 3.053 3.183
pw_poisson_solve 545 10.5 1.120 1.204 2.211 2.473
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.231756, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2808.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 0.027 0.040 429.147 429.149
farming_run 1 2.0 428.187 428.196 429.089 429.092
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.229255E+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 22051075.
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 0.037 218.087 218.089
qs_energies 1 2.0 0.000 0.000 217.827 217.839
scf_env_do_scf 1 3.0 0.000 0.000 115.379 115.379
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.151 114.157
rebuild_ks_matrix 4 6.0 0.000 0.000 114.150 114.156
qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.064 114.150 114.156
hfx_ks_matrix 4 8.0 0.001 0.001 113.750 113.754
integrate_four_center 4 9.0 0.153 0.471 113.749 113.754
integrate_four_center_main 4 10.0 0.140 0.737 101.727 105.258
integrate_four_center_bin 264 11.0 101.587 105.134 101.587 105.134
mp2_main 1 3.0 0.000 0.000 102.113 102.124
mp2_gpw_main 1 4.0 0.048 0.067 100.799 100.811
init_scf_loop 1 4.0 0.000 0.000 97.010 97.010
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.055 75.086
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.810 54.838
mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.159 41.614 46.478
integrate_v_rspace 95 8.0 0.398 0.566 28.111 32.869
pw_transfer 2240 10.6 0.145 0.163 29.571 29.992
fft_wrap_pw1pw2 1868 11.4 0.018 0.021 28.573 29.026
mp2_ri_gpw_compute_en 1 5.0 0.057 0.068 26.587 28.627
grid_integrate_task_list 95 9.0 23.489 28.423 23.489 28.423
ao_to_mo_and_store_B_mult_1 91 7.0 10.524 27.741 10.524 27.741
fft_wrap_pw1pw2_100 730 12.4 1.283 1.448 26.295 26.688
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.849 1.897 24.903 24.913
get_2c_integrals 1 6.0 0.000 0.000 20.107 20.177
compute_2c_integrals 1 7.0 0.002 0.003 19.064 19.080
fft3d_s 1823 13.4 18.494 18.948 18.508 18.963
compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.682 18.894
mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.937 18.681 18.893
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 18.363 18.363
calculate_wavefunction 91 8.0 2.028 2.056 9.636 9.882
potential_pw2rs 186 10.0 0.033 0.035 8.462 9.053
mp2_ri_gpw_compute_en_expansio 172 7.0 0.556 0.582 8.688 8.966
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.181 8.473
local_gemm 172 8.0 8.133 8.397 8.133 8.397
mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.519 7.971 8.336
calc_potential_gpw 182 9.5 0.002 0.002 7.930 8.149
collocate_single_gaussian 91 10.0 0.017 0.024 7.776 7.931
integrate_four_center_load 4 10.0 0.000 0.000 6.901 6.905
hfx_load_balance 1 11.0 0.000 0.000 6.901 6.905
mp_sync 37 10.5 3.857 6.480 3.857 6.480
mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.427 6.349 6.427
mp_sendrecv_dm3 2068 8.0 5.995 6.347 5.995 6.347
pw_gather_s 912 13.2 4.496 5.058 4.496 5.058
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.804725, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1490.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 452.460544E+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 0.011 0.035 66.184 66.185
qs_mol_dyn_low 1 2.0 0.003 0.003 65.875 65.888
qs_forces 11 3.9 0.002 0.003 65.812 65.813
qs_energies 11 4.9 0.001 0.002 64.069 64.087
scf_env_do_scf 11 5.9 0.000 0.001 56.810 56.811
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 53.555 53.556
qs_scf_new_mos 108 7.5 0.000 0.000 40.186 40.467
qs_scf_loop_do_ot 108 8.5 0.000 0.001 40.186 40.467
dbcsr_multiply_generic 2286 12.5 0.095 0.098 38.338 38.903
ot_scf_mini 108 9.5 0.002 0.002 38.321 38.493
velocity_verlet 10 3.0 0.001 0.002 32.757 32.757
multiply_cannon 2286 13.5 0.190 0.203 28.276 30.146
multiply_cannon_loop 2286 14.5 1.840 1.953 26.984 28.928
ot_mini 108 10.5 0.001 0.001 22.827 23.084
qs_ot_get_derivative 108 11.5 0.001 0.001 19.458 19.655
mp_waitall_1 245248 16.5 10.979 17.169 10.979 17.169
multiply_cannon_metrocomm3 54864 15.5 0.073 0.080 6.808 14.459
multiply_cannon_multrec 54864 15.5 3.517 5.490 7.795 11.225
qs_ot_get_p 119 10.4 0.001 0.001 10.251 10.521
rebuild_ks_matrix 119 8.3 0.000 0.000 9.729 9.885
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 9.728 9.884
qs_ks_update_qs_env 119 7.6 0.001 0.001 8.605 8.745
mp_sum_l 7287 12.8 6.290 8.353 6.290 8.353
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.686 7.148
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 6.474 6.589
qs_ot_p2m_diag 50 11.0 0.004 0.006 6.406 6.477
qs_rho_update_rho_low 119 7.7 0.000 0.001 6.224 6.410
calculate_rho_elec 119 8.7 0.011 0.016 6.224 6.409
multiply_cannon_sync_h2d 54864 15.5 4.905 6.307 4.905 6.307
dbcsr_mm_accdrv_process 76910 16.1 1.862 2.901 4.193 5.953
sum_up_and_integrate 119 10.3 0.001 0.002 5.934 5.941
integrate_v_rspace 119 11.3 0.002 0.002 5.923 5.931
init_scf_run 11 5.9 0.000 0.001 5.758 5.758
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.758 5.758
cp_dbcsr_syevd 50 12.0 0.002 0.003 5.477 5.478
cp_fm_diag_elpa 50 13.0 0.000 0.000 5.006 5.007
cp_fm_redistribute_end 50 14.0 2.535 4.937 2.556 4.947
cp_fm_diag_elpa_base 50 14.0 2.373 4.773 2.384 4.793
multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 2.417 4.108
density_rs2pw 119 9.7 0.004 0.004 3.908 4.014
make_m2s 4572 13.5 0.054 0.056 3.478 3.581
make_images 4572 14.5 0.134 0.139 3.395 3.497
pw_transfer 1439 11.6 0.052 0.057 3.375 3.479
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 3.299 3.404
calculate_dm_sparse 119 9.5 0.000 0.000 3.246 3.396
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.123 3.360
apply_single 119 13.6 0.000 0.000 3.123 3.359
init_scf_loop 11 6.9 0.000 0.000 3.207 3.208
potential_pw2rs 119 12.3 0.004 0.004 3.141 3.184
fft3d_ps 1201 14.6 0.376 0.484 3.020 3.123
ot_diis_step 108 11.5 0.006 0.006 3.008 3.009
jit_kernel_multiply 13 15.8 2.267 2.958 2.267 2.958
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.831 2.895
calculate_first_density_matrix 1 7.0 0.000 0.000 2.829 2.838
acc_transpose_blocks 54864 15.5 0.229 0.257 2.302 2.836
wfi_extrapolate 11 7.9 0.001 0.001 2.796 2.796
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.771 2.773
fft_wrap_pw1pw2_140 487 13.2 0.135 0.149 2.472 2.579
mp_alltoall_d11v 2130 13.8 2.327 2.504 2.327 2.504
transfer_rs2pw 487 10.6 0.005 0.006 2.240 2.331
mp_sum_d 4135 12.0 1.665 2.308 1.665 2.308
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.204 2.269
make_images_sizes 4572 15.5 0.005 0.005 1.853 2.246
mp_alltoall_i44 4572 16.5 1.849 2.242 1.849 2.242
transfer_pw2rs 487 13.2 0.005 0.006 2.078 2.123
grid_integrate_task_list 119 12.3 2.008 2.111 2.008 2.111
mp_alltoall_z22v 1201 16.6 1.864 1.941 1.864 1.941
prepare_preconditioner 11 7.9 0.000 0.000 1.855 1.887
make_preconditioner 11 8.9 0.000 0.000 1.855 1.887
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.736 1.779
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.591 1.628
mp_waitany 12084 13.8 1.451 1.599 1.451 1.599
acc_transpose_blocks_sync 164592 16.5 1.215 1.439 1.215 1.439
grid_collocate_task_list 119 9.7 1.351 1.408 1.351 1.408
make_images_data 4572 15.5 0.041 0.045 0.925 1.354
dbcsr_dot_sd 1205 11.9 0.049 0.060 0.942 1.348
arnoldi_extremal 119 11.4 0.001 0.001 1.182 1.324
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=66.185000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.909091, yerr=1.564059
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 487.333888E+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 1068130.
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 0.058 0.100 41.403 41.405
qs_mol_dyn_low 1 2.0 0.003 0.004 40.601 40.641
qs_forces 11 3.9 0.003 0.008 40.532 40.533
qs_energies 11 4.9 0.007 0.024 38.807 38.812
scf_env_do_scf 11 5.9 0.000 0.001 33.551 33.552
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 30.984 30.985
dbcsr_multiply_generic 2286 12.5 0.102 0.104 22.559 22.893
qs_scf_new_mos 108 7.5 0.001 0.001 21.721 21.952
qs_scf_loop_do_ot 108 8.5 0.001 0.001 21.720 21.952
ot_scf_mini 108 9.5 0.002 0.003 20.755 20.923
velocity_verlet 10 3.0 0.004 0.006 19.109 19.110
multiply_cannon 2286 13.5 0.210 0.217 16.951 18.245
multiply_cannon_loop 2286 14.5 1.194 1.255 15.691 17.202
ot_mini 108 10.5 0.001 0.001 12.557 12.791
mp_waitall_1 200699 16.5 5.859 10.942 5.859 10.942
qs_ot_get_derivative 108 11.5 0.001 0.001 10.155 10.323
multiply_cannon_metrocomm3 27432 15.5 0.072 0.075 3.986 9.385
multiply_cannon_multrec 27432 15.5 1.832 4.088 6.134 8.995
rebuild_ks_matrix 119 8.3 0.000 0.000 7.188 7.328
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 7.187 7.328
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.350 6.476
dbcsr_mm_accdrv_process 47894 16.0 3.495 5.763 4.223 6.285
qs_ot_get_p 119 10.4 0.001 0.001 5.183 5.412
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.735 4.644
mp_sum_l 7287 12.8 2.221 4.222 2.221 4.222
sum_up_and_integrate 119 10.3 0.001 0.003 4.061 4.067
integrate_v_rspace 119 11.3 0.002 0.003 4.046 4.052
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.933 3.963
calculate_rho_elec 119 8.7 0.021 0.024 3.932 3.962
init_scf_run 11 5.9 0.000 0.001 3.900 3.900
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.900 3.900
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.089 3.766
apply_single 119 13.6 0.000 0.000 3.088 3.766
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.350 3.367
make_m2s 4572 13.5 0.051 0.053 2.961 3.289
make_images 4572 14.5 0.206 0.245 2.873 3.205
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.939 2.940
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.514 2.601
init_scf_loop 11 6.9 0.000 0.000 2.542 2.543
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.536 2.537
cp_fm_redistribute_end 50 14.0 1.290 2.493 1.299 2.497
cp_fm_diag_elpa_base 50 14.0 1.160 2.351 1.191 2.399
ot_diis_step 108 11.5 0.011 0.011 2.353 2.354
calculate_first_density_matrix 1 7.0 0.000 0.001 2.306 2.308
density_rs2pw 119 9.7 0.004 0.004 2.206 2.260
multiply_cannon_sync_h2d 27432 15.5 1.702 2.203 1.702 2.203
calculate_dm_sparse 119 9.5 0.000 0.001 2.109 2.189
pw_transfer 1439 11.6 0.065 0.069 2.042 2.077
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.950 1.987
acc_transpose_blocks 27432 15.5 0.114 0.120 1.616 1.952
grid_integrate_task_list 119 12.3 1.839 1.933 1.839 1.933
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.895 1.897
jit_kernel_multiply 10 16.3 0.670 1.885 0.670 1.885
potential_pw2rs 119 12.3 0.006 0.006 1.777 1.788
make_images_data 4572 15.5 0.047 0.054 1.336 1.734
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.674 1.713
prepare_preconditioner 11 7.9 0.000 0.000 1.607 1.633
make_preconditioner 11 8.9 0.000 0.000 1.607 1.633
fft3d_ps 1201 14.6 0.520 0.576 1.587 1.619
hybrid_alltoall_any 4725 16.4 0.054 0.116 1.193 1.567
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.504 1.563
wfi_extrapolate 11 7.9 0.001 0.001 1.527 1.527
fft_wrap_pw1pw2_140 487 13.2 0.159 0.168 1.472 1.509
mp_alltoall_d11v 2130 13.8 1.357 1.448 1.357 1.448
transfer_rs2pw 487 10.6 0.005 0.005 1.323 1.402
grid_collocate_task_list 119 9.7 1.287 1.356 1.287 1.356
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.260 1.305
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.260 1.267
transfer_pw2rs 487 13.2 0.004 0.005 1.150 1.160
mp_allgather_i34 2286 14.5 0.682 1.091 0.682 1.091
make_images_sizes 4572 15.5 0.005 0.005 0.758 1.066
mp_alltoall_i44 4572 16.5 0.753 1.061 0.753 1.061
mp_sum_d 4135 12.0 0.579 1.059 0.579 1.059
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.028 1.030
acc_transpose_blocks_sync 82296 16.5 0.820 0.948 0.820 0.948
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.898 0.912
mp_alltoall_z22v 1201 16.6 0.823 0.897 0.823 0.897
acc_transpose_blocks_kernels 27432 16.5 0.188 0.278 0.656 0.864
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.405000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.272727, yerr=1.135454
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/05/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 59.051995E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3143552 0.0% 0.0% 100.0%
average stack size 0.0 0.0 46.8
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 522.444800E+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 0.024 0.062 34.250 34.252
qs_mol_dyn_low 1 2.0 0.003 0.004 33.629 33.640
qs_forces 11 3.9 0.005 0.021 33.567 33.568
qs_energies 11 4.9 0.002 0.009 31.980 31.982
scf_env_do_scf 11 5.9 0.001 0.002 27.159 27.159
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 24.547 24.549
dbcsr_multiply_generic 2286 12.5 0.096 0.101 17.383 17.444
qs_scf_new_mos 108 7.5 0.001 0.001 16.386 16.405
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.386 16.405
velocity_verlet 10 3.0 0.001 0.002 15.863 15.865
ot_scf_mini 108 9.5 0.002 0.002 15.617 15.634
multiply_cannon 2286 13.5 0.195 0.200 13.699 14.435
multiply_cannon_loop 2286 14.5 0.859 0.886 12.859 13.624
ot_mini 108 10.5 0.001 0.001 9.429 9.450
qs_ot_get_derivative 108 11.5 0.001 0.001 7.914 7.932
multiply_cannon_multrec 18288 15.5 1.884 2.898 6.949 7.302
rebuild_ks_matrix 119 8.3 0.000 0.000 6.298 6.316
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.297 6.316
dbcsr_mm_accdrv_process 38222 16.0 4.912 5.676 4.970 5.741
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.563 5.579
mp_waitall_1 158411 16.6 2.944 4.101 2.944 4.101
qs_ot_get_p 119 10.4 0.001 0.001 3.869 3.891
sum_up_and_integrate 119 10.3 0.001 0.001 3.833 3.837
integrate_v_rspace 119 11.3 0.003 0.003 3.820 3.826
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.921 3.547
init_scf_run 11 5.9 0.000 0.001 3.533 3.533
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.533 3.533
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.503 3.509
calculate_rho_elec 119 8.7 0.031 0.031 3.503 3.508
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.612 2.617
init_scf_loop 11 6.9 0.000 0.000 2.592 2.593
multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.439 2.399
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.049 2.370
apply_single 119 13.6 0.000 0.000 2.049 2.370
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.294 2.294
make_m2s 4572 13.5 0.044 0.045 2.123 2.271
calculate_first_density_matrix 1 7.0 0.000 0.000 2.227 2.228
make_images 4572 14.5 0.193 0.207 2.039 2.186
density_rs2pw 119 9.7 0.004 0.004 2.053 2.136
pw_transfer 1439 11.6 0.065 0.069 2.007 2.020
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.994 2.003
cp_fm_diag_elpa_base 50 14.0 1.968 1.984 1.992 2.001
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.914 1.930
grid_integrate_task_list 119 12.3 1.797 1.877 1.797 1.877
calculate_dm_sparse 119 9.5 0.000 0.001 1.856 1.864
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.854 1.863
prepare_preconditioner 11 7.9 0.000 0.000 1.807 1.809
make_preconditioner 11 8.9 0.000 0.000 1.807 1.809
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.661 1.747
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.717 1.718
acc_transpose_blocks 18288 15.5 0.080 0.082 1.631 1.673
potential_pw2rs 119 12.3 0.007 0.008 1.610 1.621
mp_sum_l 7287 12.8 1.194 1.571 1.194 1.571
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.536 1.543
ot_diis_step 108 11.5 0.011 0.012 1.499 1.499
fft3d_ps 1201 14.6 0.529 0.546 1.483 1.496
fft_wrap_pw1pw2_140 487 13.2 0.211 0.217 1.467 1.480
grid_collocate_task_list 119 9.7 1.232 1.305 1.232 1.305
transfer_rs2pw 487 10.6 0.005 0.005 1.179 1.287
wfi_extrapolate 11 7.9 0.001 0.001 1.243 1.243
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.194 1.198
multiply_cannon_sync_h2d 18288 15.5 1.029 1.146 1.029 1.146
make_images_data 4572 15.5 0.048 0.052 0.917 1.100
qs_energies_init_hamiltonians 11 5.9 0.016 0.019 1.027 1.028
transfer_pw2rs 487 13.2 0.004 0.004 1.002 1.014
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.985 1.002
hybrid_alltoall_any 4725 16.4 0.058 0.116 0.794 0.992
mp_alltoall_d11v 2130 13.8 0.768 0.860 0.768 0.860
mp_alltoall_z22v 1201 16.6 0.781 0.850 0.781 0.850
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.807 0.810
acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.790 0.799
cp_fm_cholesky_invert 11 10.9 0.780 0.784 0.780 0.784
acc_transpose_blocks_sync 54864 16.5 0.742 0.780 0.742 0.780
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.675 0.725
multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.432 0.697
mp_waitany 9880 13.7 0.576 0.695 0.576 0.695
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.252000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.818182, yerr=1.585054
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 557.469696E+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 0.009 0.030 37.423 37.424
qs_mol_dyn_low 1 2.0 0.003 0.003 37.187 37.196
qs_forces 11 3.9 0.002 0.003 37.022 37.023
qs_energies 11 4.9 0.001 0.001 35.322 35.328
scf_env_do_scf 11 5.9 0.000 0.001 30.154 30.155
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.713 26.713
dbcsr_multiply_generic 2286 12.5 0.098 0.102 20.222 20.360
velocity_verlet 10 3.0 0.002 0.002 18.664 18.670
qs_scf_new_mos 108 7.5 0.001 0.001 18.427 18.487
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.426 18.487
ot_scf_mini 108 9.5 0.002 0.003 17.385 17.436
multiply_cannon 2286 13.5 0.219 0.229 16.415 17.111
multiply_cannon_loop 2286 14.5 1.527 1.622 15.423 15.977
ot_mini 108 10.5 0.001 0.001 10.488 10.552
multiply_cannon_multrec 27432 15.5 2.457 3.132 9.174 9.467
qs_ot_get_derivative 108 11.5 0.001 0.001 8.595 8.649
dbcsr_mm_accdrv_process 47916 15.9 5.949 7.438 6.614 7.930
rebuild_ks_matrix 119 8.3 0.000 0.000 6.440 6.493
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.440 6.493
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.727 5.773
qs_ot_get_p 119 10.4 0.001 0.001 4.002 4.075
init_scf_run 11 5.9 0.000 0.001 3.834 3.835
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.834 3.834
sum_up_and_integrate 119 10.3 0.001 0.001 3.613 3.622
integrate_v_rspace 119 11.3 0.003 0.003 3.602 3.610
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.487 3.531
calculate_rho_elec 119 8.7 0.040 0.046 3.486 3.531
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.191 3.515
init_scf_loop 11 6.9 0.000 0.000 3.420 3.421
acc_transpose_blocks 27432 15.5 0.120 0.124 2.426 2.607
prepare_preconditioner 11 7.9 0.000 0.000 2.551 2.558
make_preconditioner 11 8.9 0.000 0.000 2.551 2.558
make_m2s 4572 13.5 0.054 0.055 2.409 2.534
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.487 2.512
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.484 2.494
mp_waitall_1 137007 16.6 1.993 2.492 1.993 2.492
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.161 2.483
make_images 4572 14.5 0.274 0.335 2.303 2.428
calculate_first_density_matrix 1 7.0 0.001 0.009 2.424 2.426
calculate_dm_sparse 119 9.5 0.000 0.000 2.214 2.270
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.044 2.235
apply_single 119 13.6 0.000 0.000 2.044 2.235
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.060 2.061
density_rs2pw 119 9.7 0.004 0.004 1.921 2.029
pw_transfer 1439 11.6 0.065 0.069 1.988 2.028
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.895 1.939
grid_integrate_task_list 119 12.3 1.830 1.938 1.830 1.938
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.937 1.938
ot_diis_step 108 11.5 0.012 0.013 1.852 1.852
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.757 1.765
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.749 1.764
cp_fm_diag_elpa_base 50 14.0 1.721 1.738 1.754 1.763
acc_transpose_blocks_sync 82296 16.5 1.422 1.590 1.422 1.590
fft_wrap_pw1pw2_140 487 13.2 0.245 0.259 1.542 1.589
fft3d_ps 1201 14.6 0.555 0.605 1.415 1.441
potential_pw2rs 119 12.3 0.009 0.010 1.398 1.405
mp_sum_l 7287 12.8 0.973 1.395 0.973 1.395
multiply_cannon_metrocomm3 27432 15.5 0.041 0.042 0.851 1.388
jit_kernel_multiply 7 16.1 0.599 1.368 0.599 1.368
wfi_extrapolate 11 7.9 0.001 0.001 1.357 1.357
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.330 1.345
grid_collocate_task_list 119 9.7 1.248 1.336 1.248 1.336
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.304 1.317
cp_fm_upper_to_full 72 14.2 0.813 1.154 0.813 1.154
transfer_rs2pw 487 10.6 0.005 0.005 0.992 1.103
dbcsr_complete_redistribute 329 12.2 0.127 0.155 0.809 1.079
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.070 1.071
make_images_data 4572 15.5 0.048 0.051 0.913 1.053
mp_alltoall_d11v 2130 13.8 0.794 1.006 0.794 1.006
hybrid_alltoall_any 4725 16.4 0.065 0.155 0.785 0.979
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.800 0.876
acc_transpose_blocks_kernels 27432 16.5 0.272 0.278 0.855 0.870
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.587 0.851
transfer_pw2rs 487 13.2 0.004 0.004 0.819 0.826
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.810
cp_fm_cholesky_invert 11 10.9 0.768 0.771 0.768 0.771
mp_alltoall_z22v 1201 16.6 0.742 0.766 0.742 0.766
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.424000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.181818, yerr=2.948595
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 622.039040E+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 0.032 30.298 30.299
qs_mol_dyn_low 1 2.0 0.003 0.003 29.909 29.923
qs_forces 11 3.9 0.002 0.003 29.815 29.816
qs_energies 11 4.9 0.001 0.001 28.105 28.108
scf_env_do_scf 11 5.9 0.000 0.001 23.091 23.091
scf_env_do_scf_inner_loop 108 6.5 0.006 0.028 20.556 20.557
velocity_verlet 10 3.0 0.019 0.041 14.931 14.934
dbcsr_multiply_generic 2286 12.5 0.092 0.096 13.830 13.958
qs_scf_new_mos 108 7.5 0.001 0.001 12.677 12.699
qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.676 12.699
ot_scf_mini 108 9.5 0.002 0.002 11.951 11.982
multiply_cannon 2286 13.5 0.223 0.230 11.054 11.523
multiply_cannon_loop 2286 14.5 0.644 0.661 10.109 10.355
ot_mini 108 10.5 0.001 0.001 6.849 6.887
multiply_cannon_multrec 9144 15.5 1.747 1.999 6.277 6.493
rebuild_ks_matrix 119 8.3 0.000 0.000 5.868 5.886
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.868 5.886
qs_ot_get_derivative 108 11.5 0.001 0.001 5.523 5.555
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.234 5.250
dbcsr_mm_accdrv_process 12550 15.8 3.566 4.436 4.418 4.495
init_scf_run 11 5.9 0.000 0.001 3.539 3.539
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.538 3.538
sum_up_and_integrate 119 10.3 0.001 0.001 3.532 3.537
integrate_v_rspace 119 11.3 0.003 0.003 3.522 3.527
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.472 3.480
calculate_rho_elec 119 8.7 0.060 0.061 3.472 3.480
qs_ot_get_p 119 10.4 0.001 0.001 3.153 3.191
init_scf_loop 11 6.9 0.000 0.000 2.510 2.513
calculate_first_density_matrix 1 7.0 0.000 0.000 2.365 2.365
mp_waitall_1 115863 16.7 1.701 2.214 1.701 2.214
pw_transfer 1439 11.6 0.066 0.068 2.084 2.095
make_m2s 4572 13.5 0.034 0.034 1.910 2.083
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.017 2.020
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.991 2.002
make_images 4572 14.5 0.270 0.300 1.822 1.994
density_rs2pw 119 9.7 0.003 0.003 1.888 1.977
grid_integrate_task_list 119 12.3 1.860 1.952 1.860 1.952
calculate_dm_sparse 119 9.5 0.000 0.000 1.876 1.895
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.836 1.860
prepare_preconditioner 11 7.9 0.000 0.000 1.784 1.789
make_preconditioner 11 8.9 0.000 0.000 1.784 1.789
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.758 1.759
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.719 1.721
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.672 1.699
fft_wrap_pw1pw2_140 487 13.2 0.321 0.329 1.602 1.616
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.540 1.548
acc_transpose_blocks 9144 15.5 0.042 0.043 1.514 1.538
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.465 1.472
cp_fm_diag_elpa_base 50 14.0 1.436 1.454 1.462 1.470
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.451 1.467
fft3d_ps 1201 14.6 0.561 0.576 1.406 1.414
grid_collocate_task_list 119 9.7 1.297 1.382 1.297 1.382
potential_pw2rs 119 12.3 0.010 0.011 1.334 1.338
ot_diis_step 108 11.5 0.013 0.013 1.311 1.311
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.242 1.272
apply_single 119 13.6 0.000 0.000 1.242 1.272
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.257 1.263
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.248 1.249
jit_kernel_multiply 6 15.6 0.813 1.214 0.813 1.214
wfi_extrapolate 11 7.9 0.001 0.001 1.124 1.124
hybrid_alltoall_any 4725 16.4 0.065 0.174 0.821 1.057
make_images_data 4572 15.5 0.042 0.045 0.834 1.045
transfer_rs2pw 487 10.6 0.004 0.004 0.907 0.988
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.873 0.924
cp_fm_cholesky_invert 11 10.9 0.916 0.919 0.916 0.919
mp_alltoall_d11v 2130 13.8 0.803 0.915 0.803 0.915
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.870 0.876
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.442 0.777
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.760 0.762
mp_alltoall_z22v 1201 16.6 0.718 0.754 0.718 0.754
acc_transpose_blocks_sync 27432 16.5 0.723 0.748 0.723 0.748
qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.694 0.741
acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.734 0.736
transfer_pw2rs 487 13.2 0.003 0.004 0.724 0.728
mp_allgather_i34 2286 14.5 0.261 0.704 0.261 0.704
jit_kernel_transpose 5 15.6 0.616 0.618 0.616 0.618
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.299000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.181818, yerr=3.856946
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 783.659008E+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 0.010 0.031 43.961 43.962
qs_mol_dyn_low 1 2.0 0.003 0.003 43.505 43.514
qs_forces 11 3.9 0.002 0.002 43.441 43.443
qs_energies 11 4.9 0.006 0.007 41.391 41.396
scf_env_do_scf 11 5.9 0.001 0.001 35.474 35.474
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.564 27.565
velocity_verlet 10 3.0 0.002 0.002 24.637 24.642
dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.512 19.776
qs_scf_new_mos 108 7.5 0.001 0.001 17.903 17.990
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.903 17.989
ot_scf_mini 108 9.5 0.002 0.002 16.722 16.817
multiply_cannon 2286 13.5 0.302 0.307 15.263 16.316
multiply_cannon_loop 2286 14.5 0.862 0.882 13.925 14.987
ot_mini 108 10.5 0.001 0.001 10.091 10.204
multiply_cannon_multrec 9144 15.5 3.360 4.619 8.832 8.999
qs_ot_get_derivative 108 11.5 0.001 0.001 7.966 8.060
init_scf_loop 11 6.9 0.000 0.000 7.881 7.882
rebuild_ks_matrix 119 8.3 0.000 0.000 7.268 7.406
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.268 7.406
prepare_preconditioner 11 7.9 0.000 0.000 6.916 6.930
make_preconditioner 11 8.9 0.000 0.000 6.916 6.930
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.520 6.805
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.542 6.668
dbcsr_mm_accdrv_process 12550 15.8 4.700 6.635 5.330 6.667
cp_fm_upper_to_full 72 14.2 3.162 4.498 3.162 4.498
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.153 4.160
calculate_rho_elec 119 8.7 0.118 0.121 4.153 4.159
sum_up_and_integrate 119 10.3 0.001 0.001 3.899 3.907
integrate_v_rspace 119 11.3 0.003 0.004 3.888 3.896
init_scf_run 11 5.9 0.000 0.001 3.729 3.729
scf_env_initial_rho_setup 11 6.9 0.010 0.011 3.728 3.729
qs_ot_get_p 119 10.4 0.001 0.001 3.589 3.720
mp_waitall_1 94719 16.7 2.590 3.600 2.590 3.600
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.891 3.311
make_m2s 4572 13.5 0.037 0.038 2.586 2.792
dbcsr_complete_redistribute 329 12.2 0.286 0.295 1.985 2.774
pw_transfer 1439 11.6 0.069 0.069 2.704 2.712
make_images 4572 14.5 0.352 0.386 2.466 2.671
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.606 2.612
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.277 2.569
apply_single 119 13.6 0.000 0.000 2.277 2.569
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.644 2.437
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.392 2.328
calculate_dm_sparse 119 9.5 0.000 0.000 2.261 2.283
mp_alltoall_i22 627 13.8 1.372 2.207 1.372 2.207
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.149 2.198
calculate_first_density_matrix 1 7.0 0.000 0.000 2.194 2.197
fft_wrap_pw1pw2_140 487 13.2 0.576 0.580 2.170 2.178
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.392 2.175
density_rs2pw 119 9.7 0.003 0.003 2.139 2.169
grid_integrate_task_list 119 12.3 2.099 2.143 2.099 2.143
qs_ot_p2m_diag 50 11.0 0.044 0.044 2.132 2.134
ot_diis_step 108 11.5 0.014 0.015 2.090 2.091
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.968 1.969
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.892 1.894
mp_sum_l 7287 12.8 1.119 1.846 1.119 1.846
acc_transpose_blocks 9144 15.5 0.044 0.045 1.809 1.836
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.764 1.765
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.695 1.738
fft3d_ps 1201 14.6 0.595 0.603 1.701 1.705
grid_collocate_task_list 119 9.7 1.535 1.562 1.535 1.562
cp_fm_cholesky_invert 11 10.9 1.548 1.554 1.548 1.554
hybrid_alltoall_any 4725 16.4 0.090 0.149 1.182 1.473
wfi_extrapolate 11 7.9 0.001 0.001 1.459 1.459
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.456 1.457
cp_fm_diag_elpa_base 50 14.0 1.312 1.363 1.455 1.456
make_images_data 4572 15.5 0.046 0.049 1.155 1.420
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.379 1.402
potential_pw2rs 119 12.3 0.014 0.015 1.363 1.366
mp_alltoall_d11v 2130 13.8 1.256 1.303 1.256 1.303
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.257
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.214 1.227
acc_transpose_blocks_sync 27432 16.5 1.095 1.123 1.095 1.123
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.996 1.041
mp_alltoall_z22v 1201 16.6 0.970 0.987 0.970 0.987
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.939 0.952
qs_create_task_list 11 7.9 0.000 0.001 0.933 0.946
generate_qs_task_list 11 8.9 0.368 0.387 0.933 0.946
transfer_rs2pw 487 10.6 0.005 0.005 0.824 0.883
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.962000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=737.363636, yerr=12.864841
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 499.855360E+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 0.008 0.026 85.106 85.107
qs_mol_dyn_low 1 2.0 0.003 0.003 84.698 84.708
qs_forces 11 3.9 0.011 0.014 84.624 84.625
qs_energies 11 4.9 0.001 0.003 81.649 81.664
scf_env_do_scf 11 5.9 0.000 0.001 72.607 72.609
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 66.622 66.623
dbcsr_multiply_generic 2055 12.4 0.107 0.111 52.147 52.470
qs_scf_new_mos 99 7.5 0.000 0.001 48.970 49.078
qs_scf_loop_do_ot 99 8.5 0.000 0.001 48.969 49.077
ot_scf_mini 99 9.5 0.002 0.002 46.469 46.585
velocity_verlet 10 3.0 0.001 0.002 45.514 45.514
multiply_cannon 2055 13.4 0.183 0.188 42.896 43.954
multiply_cannon_loop 2055 14.4 1.799 1.843 41.825 42.912
ot_mini 99 10.5 0.001 0.001 27.356 27.485
qs_ot_get_derivative 99 11.5 0.001 0.001 20.435 20.563
multiply_cannon_multrec 49320 15.4 11.308 12.031 17.345 17.982
rebuild_ks_matrix 110 8.3 0.000 0.000 14.977 15.183
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.977 15.182
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.105 13.292
mp_waitall_1 220248 16.4 11.420 12.147 11.420 12.147
qs_ot_get_p 110 10.4 0.001 0.001 10.378 10.502
multiply_cannon_sync_h2d 49320 15.4 9.513 10.228 9.513 10.228
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.037 8.558
multiply_cannon_metrocomm3 49320 15.4 0.083 0.088 6.660 7.931
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.242 7.816
apply_single 110 13.6 0.000 0.000 7.242 7.816
sum_up_and_integrate 110 10.3 0.002 0.003 7.333 7.347
integrate_v_rspace 110 11.3 0.003 0.003 7.307 7.328
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.946 6.965
init_scf_run 11 5.9 0.000 0.001 6.907 6.907
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.907 6.907
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.639 6.791
calculate_rho_elec 110 8.6 0.020 0.024 6.639 6.790
ot_diis_step 99 11.5 0.006 0.006 6.674 6.675
dbcsr_mm_accdrv_process 87628 16.1 3.073 3.154 5.907 6.158
cp_dbcsr_syevd 48 12.0 0.003 0.003 6.082 6.083
init_scf_loop 11 6.9 0.000 0.000 5.951 5.952
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.443 5.512
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.462 5.496
cp_fm_diag_elpa_base 48 14.0 5.449 5.484 5.461 5.494
mp_sum_l 6594 12.7 4.496 5.363 4.496 5.363
make_m2s 4110 13.4 0.060 0.066 4.294 4.414
make_images 4110 14.4 0.178 0.190 4.199 4.321
wfi_extrapolate 11 7.9 0.001 0.001 4.197 4.197
calculate_dm_sparse 110 9.5 0.001 0.001 3.890 3.984
density_rs2pw 110 9.6 0.004 0.005 3.624 3.906
multiply_cannon_metrocomm1 49320 15.4 0.065 0.068 2.624 3.812
prepare_preconditioner 11 7.9 0.000 0.000 3.719 3.750
make_preconditioner 11 8.9 0.000 0.000 3.719 3.750
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.594 3.598
pw_transfer 1331 11.6 0.055 0.067 3.433 3.531
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.487 3.528
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.421 3.481
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.344 3.446
grid_integrate_task_list 110 12.3 3.260 3.396 3.260 3.396
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.226 3.277
fft_wrap_pw1pw2_140 451 13.1 0.389 0.431 2.844 2.951
potential_pw2rs 110 12.3 0.005 0.006 2.852 2.879
mp_alltoall_d11v 2046 13.8 2.252 2.801 2.252 2.801
fft3d_ps 1111 14.6 0.792 0.879 2.640 2.714
acc_transpose_blocks 49320 15.4 0.213 0.220 2.574 2.638
calculate_first_density_matrix 1 7.0 0.000 0.001 2.602 2.610
jit_kernel_multiply 13 15.9 2.554 2.575 2.554 2.575
transfer_rs2pw 451 10.6 0.005 0.006 2.041 2.322
grid_collocate_task_list 110 9.6 2.161 2.277 2.161 2.277
mp_waitany 14300 13.8 1.880 2.159 1.880 2.159
make_images_data 4110 15.4 0.044 0.047 1.920 2.085
cp_fm_cholesky_invert 11 10.9 2.026 2.031 2.026 2.031
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.003 2.031
mp_sum_d 3889 11.9 1.462 1.992 1.462 1.992
transfer_pw2rs 451 13.1 0.006 0.007 1.918 1.941
hybrid_alltoall_any 4261 16.3 0.084 0.483 1.651 1.925
mp_alltoall_z22v 1111 16.6 1.556 1.718 1.556 1.718
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.107000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.636364, yerr=2.267266
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 591.581184E+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 1628374.
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 0.015 0.041 72.727 72.728
qs_mol_dyn_low 1 2.0 0.003 0.006 72.145 72.174
qs_forces 11 3.9 0.003 0.004 72.070 72.071
qs_energies 11 4.9 0.004 0.011 68.700 68.704
scf_env_do_scf 11 5.9 0.001 0.005 59.756 59.759
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 51.397 51.398
dbcsr_multiply_generic 2055 12.4 0.123 0.127 38.983 39.261
velocity_verlet 10 3.0 0.001 0.002 38.310 38.311
qs_scf_new_mos 99 7.5 0.001 0.001 34.864 34.983
qs_scf_loop_do_ot 99 8.5 0.001 0.001 34.864 34.982
ot_scf_mini 99 9.5 0.003 0.004 33.133 33.239
multiply_cannon 2055 13.4 0.224 0.243 31.625 32.591
multiply_cannon_loop 2055 14.4 1.166 1.196 30.194 31.141
ot_mini 99 10.5 0.001 0.001 19.245 19.379
multiply_cannon_multrec 24660 15.4 6.918 8.202 13.981 15.228
rebuild_ks_matrix 110 8.3 0.000 0.000 13.904 14.013
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.904 14.012
qs_ot_get_derivative 99 11.5 0.001 0.001 13.352 13.461
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.242 12.329
mp_waitall_1 176588 16.5 8.145 10.972 8.145 10.972
init_scf_loop 11 6.9 0.001 0.004 8.320 8.321
multiply_cannon_metrocomm3 24660 15.4 0.073 0.076 5.409 8.321
multiply_cannon_sync_h2d 24660 15.4 6.263 7.504 6.263 7.504
dbcsr_mm_accdrv_process 52282 16.1 5.540 6.475 6.896 7.250
qs_ot_get_p 110 10.4 0.001 0.001 7.097 7.238
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.551 7.077
apply_single 110 13.6 0.000 0.001 6.550 7.077
sum_up_and_integrate 110 10.3 0.001 0.002 6.679 6.693
integrate_v_rspace 110 11.3 0.003 0.003 6.652 6.662
init_scf_run 11 5.9 0.000 0.001 6.336 6.336
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.335 6.336
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.306 6.328
calculate_rho_elec 110 8.6 0.039 0.047 6.305 6.328
prepare_preconditioner 11 7.9 0.000 0.000 6.255 6.272
make_preconditioner 11 8.9 0.001 0.001 6.255 6.272
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.844 6.003
ot_diis_step 99 11.5 0.010 0.010 5.821 5.821
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.995 5.751
make_m2s 4110 13.4 0.057 0.060 4.638 5.020
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.992 5.017
make_images 4110 14.4 0.409 0.467 4.529 4.907
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.508 4.509
pw_transfer 1331 11.6 0.067 0.075 3.870 4.021
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.763 3.915
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.880 3.896
cp_fm_diag_elpa_base 48 14.0 3.830 3.848 3.877 3.893
density_rs2pw 110 9.6 0.004 0.004 3.481 3.700
wfi_extrapolate 11 7.9 0.001 0.001 3.692 3.693
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.481 3.549
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.372 3.373
grid_integrate_task_list 110 12.3 3.149 3.308 3.149 3.308
fft_wrap_pw1pw2_140 451 13.1 0.460 0.474 3.091 3.245
calculate_dm_sparse 110 9.5 0.001 0.001 3.036 3.070
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.986 3.038
cp_fm_cholesky_invert 11 10.9 3.029 3.037 3.029 3.037
fft3d_ps 1111 14.6 1.111 1.350 2.859 3.021
make_images_data 4110 15.4 0.049 0.052 2.523 2.927
hybrid_alltoall_any 4261 16.3 0.106 0.450 2.229 2.898
mp_sum_l 6594 12.7 2.088 2.875 2.088 2.875
calculate_first_density_matrix 1 7.0 0.001 0.004 2.545 2.547
potential_pw2rs 110 12.3 0.008 0.009 2.509 2.520
mp_alltoall_d11v 2046 13.8 2.010 2.367 2.010 2.367
grid_collocate_task_list 110 9.6 2.168 2.331 2.168 2.331
qs_ot_get_orbitals 99 10.5 0.001 0.001 2.079 2.101
acc_transpose_blocks 24660 15.4 0.116 0.118 1.979 2.008
qs_energies_init_hamiltonians 11 5.9 0.007 0.013 2.004 2.005
transfer_rs2pw 451 10.6 0.006 0.007 1.719 1.972
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.825 1.841
mp_allgather_i34 2055 14.4 0.737 1.827 0.737 1.827
multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.798 1.777
jit_kernel_multiply 9 16.2 0.991 1.729 0.991 1.729
mp_waitany 10164 13.8 1.330 1.644 1.330 1.644
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.567 1.579
mp_irecv_dv 57340 16.2 0.670 1.556 0.670 1.556
cp_fm_cholesky_decompose 22 10.9 1.545 1.551 1.545 1.551
mp_alltoall_z22v 1111 16.6 1.475 1.548 1.475 1.548
dbcsr_complete_redistribute 325 12.2 0.232 0.297 1.256 1.533
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.487
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=72.728000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.818182, yerr=6.575688
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 665.948160E+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 0.196 0.219 63.817 63.819
qs_mol_dyn_low 1 2.0 0.003 0.004 63.102 63.112
qs_forces 11 3.9 0.003 0.008 63.029 63.030
qs_energies 11 4.9 0.006 0.036 59.777 59.787
scf_env_do_scf 11 5.9 0.001 0.001 51.417 51.417
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.900 41.900
velocity_verlet 10 3.0 0.001 0.002 35.101 35.103
dbcsr_multiply_generic 2055 12.4 0.109 0.115 29.840 30.197
qs_scf_new_mos 99 7.5 0.001 0.001 26.677 26.779
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.677 26.778
ot_scf_mini 99 9.5 0.002 0.003 25.372 25.487
multiply_cannon 2055 13.4 0.212 0.221 23.013 24.296
multiply_cannon_loop 2055 14.4 0.816 0.845 21.709 23.177
ot_mini 99 10.5 0.001 0.001 14.560 14.688
rebuild_ks_matrix 110 8.3 0.000 0.000 12.543 12.702
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.543 12.701
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.053 11.192
mp_waitall_1 139946 16.5 7.743 10.760 7.743 10.760
multiply_cannon_multrec 16440 15.4 3.521 4.575 9.713 10.735
qs_ot_get_derivative 99 11.5 0.001 0.001 9.947 10.065
init_scf_loop 11 6.9 0.001 0.004 9.478 9.479
multiply_cannon_metrocomm3 16440 15.4 0.046 0.048 4.844 7.934
prepare_preconditioner 11 7.9 0.000 0.000 7.626 7.645
make_preconditioner 11 8.9 0.000 0.001 7.626 7.645
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.937 7.305
sum_up_and_integrate 110 10.3 0.002 0.003 6.579 6.593
integrate_v_rspace 110 11.3 0.003 0.004 6.552 6.567
dbcsr_mm_accdrv_process 34862 16.1 5.359 5.649 6.040 6.180
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.063 6.086
calculate_rho_elec 110 8.6 0.058 0.059 6.063 6.085
qs_ot_get_p 110 10.4 0.001 0.001 5.832 5.986
init_scf_run 11 5.9 0.000 0.001 5.762 5.762
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.762 5.762
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.063 5.583
apply_single 110 13.6 0.000 0.000 5.063 5.583
make_m2s 4110 13.4 0.049 0.051 4.454 4.825
make_images 4110 14.4 0.400 0.524 4.340 4.712
ot_diis_step 99 11.5 0.011 0.011 4.558 4.560
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.448 4.102
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.044 4.050
pw_transfer 1331 11.6 0.066 0.074 3.798 3.808
multiply_cannon_sync_h2d 16440 15.4 3.191 3.735 3.191 3.735
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.690 3.704
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.658 3.658
density_rs2pw 110 9.6 0.004 0.004 3.238 3.419
grid_integrate_task_list 110 12.3 3.195 3.401 3.195 3.401
wfi_extrapolate 11 7.9 0.001 0.001 3.208 3.208
fft_wrap_pw1pw2_140 451 13.1 0.580 0.587 3.108 3.127
cp_fm_cholesky_invert 11 10.9 3.103 3.112 3.103 3.112
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.073 3.083
cp_fm_diag_elpa_base 48 14.0 3.003 3.039 3.071 3.081
hybrid_alltoall_any 4261 16.3 0.109 0.383 2.296 2.967
make_images_data 4110 15.4 0.045 0.049 2.487 2.949
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.896 2.897
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.582 2.646
fft3d_ps 1111 14.6 1.092 1.105 2.631 2.641
calculate_dm_sparse 110 9.5 0.001 0.001 2.588 2.626
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.502 2.567
multiply_cannon_metrocomm4 14385 15.4 0.049 0.053 0.914 2.547
mp_sum_l 6594 12.7 1.756 2.524 1.756 2.524
calculate_first_density_matrix 1 7.0 0.001 0.004 2.451 2.453
mp_irecv_dv 48980 15.7 0.838 2.410 0.838 2.410
grid_collocate_task_list 110 9.6 2.223 2.403 2.223 2.403
potential_pw2rs 110 12.3 0.011 0.011 2.385 2.395
mp_alltoall_d11v 2046 13.8 2.041 2.266 2.041 2.266
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.077 2.079
dbcsr_complete_redistribute 325 12.2 0.320 0.390 1.583 2.057
cp_fm_cholesky_decompose 22 10.9 1.873 1.898 1.873 1.898
cp_fm_upper_to_full 70 14.2 1.433 1.808 1.433 1.808
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.688 1.710
mp_allgather_i34 2055 14.4 0.615 1.708 0.615 1.708
transfer_rs2pw 451 10.6 0.005 0.005 1.478 1.651
acc_transpose_blocks 16440 15.4 0.077 0.079 1.585 1.642
copy_fm_to_dbcsr 174 11.2 0.001 0.002 1.042 1.515
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.476 1.491
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.370 1.471
mp_waitany 17072 13.8 1.226 1.409 1.226 1.409
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.379 1.389
transfer_pw2rs 451 13.1 0.005 0.005 1.342 1.347
mp_alltoall_z22v 1111 16.6 1.324 1.345 1.324 1.345
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.819000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.000000, yerr=8.655004
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 731.656192E+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 0.027 0.049 67.141 67.143
qs_mol_dyn_low 1 2.0 0.003 0.003 66.774 66.785
qs_forces 11 3.9 0.003 0.003 66.707 66.708
qs_energies 11 4.9 0.001 0.001 63.258 63.261
scf_env_do_scf 11 5.9 0.000 0.001 54.917 54.920
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.837 42.837
velocity_verlet 10 3.0 0.001 0.002 38.124 38.126
dbcsr_multiply_generic 2055 12.4 0.115 0.119 30.984 31.236
qs_scf_new_mos 99 7.5 0.001 0.001 28.168 28.273
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.167 28.272
ot_scf_mini 99 9.5 0.002 0.003 26.449 26.549
multiply_cannon 2055 13.4 0.238 0.255 23.696 24.856
multiply_cannon_loop 2055 14.4 1.403 1.454 22.313 23.036
ot_mini 99 10.5 0.001 0.001 15.263 15.383
multiply_cannon_multrec 24660 15.4 4.100 6.663 13.027 14.108
rebuild_ks_matrix 110 8.3 0.000 0.000 12.034 12.160
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.034 12.160
init_scf_loop 11 6.9 0.000 0.000 12.037 12.038
qs_ot_get_derivative 99 11.5 0.001 0.001 11.047 11.153
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.610 10.720
prepare_preconditioner 11 7.9 0.000 0.000 10.283 10.296
make_preconditioner 11 8.9 0.000 0.000 10.283 10.296
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.497 9.976
dbcsr_mm_accdrv_process 52304 16.0 7.615 8.959 8.771 9.740
mp_waitall_1 121746 16.5 4.548 6.411 4.548 6.411
sum_up_and_integrate 110 10.3 0.001 0.002 6.306 6.317
integrate_v_rspace 110 11.3 0.003 0.003 6.280 6.293
qs_ot_get_p 110 10.4 0.001 0.001 6.045 6.168
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.886 5.894
calculate_rho_elec 110 8.6 0.078 0.081 5.886 5.893
make_m2s 4110 13.4 0.059 0.061 5.583 5.833
make_images 4110 14.4 0.580 0.705 5.444 5.690
init_scf_run 11 5.9 0.000 0.001 5.578 5.578
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.577 5.578
cp_fm_upper_to_full 70 14.2 3.354 4.873 3.354 4.873
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.083 4.194
apply_single 110 13.6 0.000 0.000 4.083 4.193
ot_diis_step 99 11.5 0.011 0.011 4.172 4.173
qs_ot_p2m_diag 48 11.0 0.055 0.064 4.129 4.146
dbcsr_complete_redistribute 325 12.2 0.418 0.458 2.767 3.925
pw_transfer 1331 11.6 0.066 0.075 3.728 3.762
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.621 3.657
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.580 3.623
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.566 3.566
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.396 3.459
grid_integrate_task_list 110 12.3 3.271 3.448 3.271 3.448
multiply_cannon_metrocomm3 24660 15.4 0.038 0.040 1.547 3.426
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.165 3.302
density_rs2pw 110 9.6 0.004 0.004 2.996 3.211
fft_wrap_pw1pw2_140 451 13.1 0.610 0.631 3.094 3.131
make_images_data 4110 15.4 0.049 0.053 2.791 3.072
wfi_extrapolate 11 7.9 0.001 0.001 3.068 3.068
calculate_dm_sparse 110 9.5 0.001 0.001 3.020 3.055
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.996 3.009
cp_fm_diag_elpa_base 48 14.0 2.848 2.910 2.993 3.007
hybrid_alltoall_any 4261 16.3 0.123 0.460 2.428 3.001
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.777 2.899
cp_fm_cholesky_invert 11 10.9 2.871 2.880 2.871 2.880
mp_alltoall_i22 605 13.7 1.669 2.872 1.669 2.872
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.817 2.819
multiply_cannon_sync_h2d 24660 15.4 2.343 2.620 2.343 2.620
fft3d_ps 1111 14.6 1.082 1.112 2.502 2.517
acc_transpose_blocks 24660 15.4 0.114 0.118 2.395 2.489
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.427 2.474
grid_collocate_task_list 110 9.6 2.268 2.418 2.268 2.418
calculate_first_density_matrix 1 7.0 0.000 0.000 2.413 2.417
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.245 2.245
potential_pw2rs 110 12.3 0.013 0.013 2.122 2.132
mp_alltoall_d11v 2046 13.8 1.847 1.992 1.847 1.992
cp_fm_cholesky_decompose 22 10.9 1.822 1.879 1.822 1.879
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.831 1.864
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.610 1.702
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.667 1.680
mp_sum_l 6594 12.7 1.021 1.630 1.021 1.630
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.547 1.563
transfer_rs2pw 451 10.6 0.005 0.006 1.234 1.474
jit_kernel_multiply 8 15.9 0.810 1.468 0.810 1.468
acc_transpose_blocks_sync 73980 16.4 1.385 1.467 1.385 1.467
mp_waitany 13376 13.8 1.061 1.372 1.061 1.372
multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.875 1.364
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.143000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=694.545455, yerr=8.392244
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 858.480640E+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 0.011 0.048 55.458 55.459
qs_mol_dyn_low 1 2.0 0.003 0.003 55.185 55.194
qs_forces 11 3.9 0.003 0.003 55.120 55.121
qs_energies 11 4.9 0.001 0.001 51.492 51.497
scf_env_do_scf 11 5.9 0.000 0.001 43.289 43.290
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.469 35.470
velocity_verlet 10 3.0 0.001 0.002 31.332 31.335
dbcsr_multiply_generic 2055 12.4 0.105 0.109 23.325 23.482
qs_scf_new_mos 99 7.5 0.001 0.001 20.975 21.028
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.975 21.027
ot_scf_mini 99 9.5 0.002 0.002 19.723 19.770
multiply_cannon 2055 13.4 0.238 0.252 17.744 19.010
multiply_cannon_loop 2055 14.4 0.601 0.628 16.473 16.734
rebuild_ks_matrix 110 8.3 0.000 0.000 11.566 11.612
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 11.566 11.611
ot_mini 99 10.5 0.001 0.001 10.837 10.879
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.294 10.335
multiply_cannon_multrec 8220 15.4 3.183 4.688 7.590 8.906
init_scf_loop 11 6.9 0.000 0.000 7.773 7.774
mp_waitall_1 103326 16.6 5.987 7.645 5.987 7.645
qs_ot_get_derivative 99 11.5 0.001 0.001 7.094 7.142
sum_up_and_integrate 110 10.3 0.001 0.002 6.179 6.193
integrate_v_rspace 110 11.3 0.003 0.003 6.152 6.166
prepare_preconditioner 11 7.9 0.000 0.000 6.129 6.138
make_preconditioner 11 8.9 0.000 0.000 6.129 6.137
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.962 5.977
calculate_rho_elec 110 8.6 0.114 0.114 5.961 5.976
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.697 5.772
dbcsr_mm_accdrv_process 17442 15.9 3.116 4.154 4.266 5.194
init_scf_run 11 5.9 0.000 0.001 5.066 5.066
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.066 5.066
qs_ot_get_p 110 10.4 0.001 0.001 4.898 4.963
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 3.082 4.709
make_m2s 4110 13.4 0.038 0.039 4.235 4.479
make_images 4110 14.4 0.651 0.711 4.106 4.346
pw_transfer 1331 11.6 0.066 0.070 3.833 3.846
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.776 3.825
apply_single 110 13.6 0.000 0.000 3.776 3.825
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.725 3.743
ot_diis_step 99 11.5 0.012 0.012 3.719 3.719
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.494 3.499
grid_integrate_task_list 110 12.3 3.394 3.467 3.394 3.467
fft_wrap_pw1pw2_140 451 13.1 0.777 0.788 3.218 3.246
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.143 3.144
density_rs2pw 110 9.6 0.004 0.004 2.930 3.082
cp_fm_cholesky_invert 11 10.9 2.970 2.974 2.970 2.974
wfi_extrapolate 11 7.9 0.001 0.001 2.739 2.739
hybrid_alltoall_any 4261 16.3 0.200 0.852 2.300 2.720
qs_energies_init_hamiltonians 11 5.9 0.003 0.009 2.666 2.667
make_images_data 4110 15.4 0.040 0.046 2.267 2.594
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.554 2.561
cp_fm_diag_elpa_base 48 14.0 2.497 2.521 2.553 2.560
calculate_dm_sparse 110 9.5 0.001 0.001 2.477 2.520
multiply_cannon_sync_h2d 8220 15.4 2.349 2.514 2.349 2.514
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.505 2.506
grid_collocate_task_list 110 9.6 2.364 2.462 2.364 2.462
fft3d_ps 1111 14.6 1.135 1.163 2.390 2.406
calculate_first_density_matrix 1 7.0 0.000 0.000 2.233 2.234
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.125 2.151
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.030 2.065
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.787 1.992
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.958 1.983
potential_pw2rs 110 12.3 0.016 0.016 1.966 1.968
mp_alltoall_d11v 2046 13.8 1.801 1.916 1.801 1.916
cp_fm_cholesky_decompose 22 10.9 1.684 1.708 1.684 1.708
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.602 1.606
qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.487 1.603
dbcsr_complete_redistribute 325 12.2 0.561 0.588 1.474 1.575
mp_allgather_i34 2055 14.4 0.440 1.525 0.440 1.525
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.432 1.443
acc_transpose_blocks 8220 15.4 0.039 0.040 1.361 1.401
multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.478 1.382
mp_irecv_dv 24056 15.7 0.451 1.334 0.451 1.334
qs_create_task_list 11 7.9 0.000 0.001 1.207 1.307
generate_qs_task_list 11 8.9 0.373 0.440 1.206 1.307
transfer_rs2pw 451 10.6 0.005 0.005 1.126 1.288
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.241 1.262
mp_waitany 9240 13.8 1.035 1.217 1.035 1.217
multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.800 1.214
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.459000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.363636, yerr=15.812956
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 1.375261E+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 0.036 88.263 88.264
qs_mol_dyn_low 1 2.0 0.003 0.003 87.828 87.837
qs_forces 11 3.9 0.003 0.003 87.546 87.547
qs_energies 11 4.9 0.001 0.001 83.398 83.400
scf_env_do_scf 11 5.9 0.001 0.001 73.283 73.283
velocity_verlet 10 3.0 0.005 0.006 56.547 56.580
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.722 44.724
dbcsr_multiply_generic 2055 12.4 0.125 0.134 29.950 30.095
init_scf_loop 11 6.9 0.000 0.000 28.483 28.486
qs_scf_new_mos 99 7.5 0.001 0.001 27.325 27.403
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.325 27.403
prepare_preconditioner 11 7.9 0.000 0.000 26.464 26.477
make_preconditioner 11 8.9 0.000 0.000 26.464 26.477
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.788 25.934
ot_scf_mini 99 9.5 0.002 0.002 25.513 25.587
multiply_cannon 2055 13.4 0.332 0.352 22.618 23.303
multiply_cannon_loop 2055 14.4 0.819 0.832 20.783 21.135
cp_fm_upper_to_full 70 14.2 12.621 18.015 12.621 18.015
ot_mini 99 10.5 0.001 0.001 14.449 14.516
rebuild_ks_matrix 110 8.3 0.000 0.001 13.684 13.772
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.683 13.772
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.410 12.488
dbcsr_complete_redistribute 325 12.2 1.017 1.069 7.297 10.397
multiply_cannon_multrec 8220 15.4 4.060 4.228 9.741 9.849
qs_ot_get_derivative 99 11.5 0.001 0.001 9.667 9.741
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.233 9.334
mp_waitall_1 84994 16.7 7.786 8.837 7.786 8.837
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.661 8.732
mp_alltoall_i22 605 13.7 5.309 8.448 5.309 8.448
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.150 7.177
calculate_rho_elec 110 8.6 0.225 0.225 7.150 7.176
sum_up_and_integrate 110 10.3 0.002 0.002 6.797 6.812
integrate_v_rspace 110 11.3 0.004 0.004 6.769 6.784
make_m2s 4110 13.4 0.043 0.043 5.478 6.006
init_scf_run 11 5.9 0.000 0.001 5.820 5.820
scf_env_initial_rho_setup 11 6.9 0.010 0.013 5.820 5.820
make_images 4110 14.4 0.886 0.941 5.290 5.818
qs_ot_get_p 110 10.4 0.001 0.001 5.716 5.806
dbcsr_mm_accdrv_process 11614 15.7 3.858 4.056 5.534 5.750
cp_fm_cholesky_invert 11 10.9 5.538 5.544 5.538 5.544
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.888 5.399
apply_single 110 13.6 0.000 0.000 4.888 5.398
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.021 5.340
pw_transfer 1331 11.6 0.075 0.075 4.963 4.967
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.846 4.849
ot_diis_step 99 11.5 0.015 0.016 4.763 4.763
fft_wrap_pw1pw2_140 451 13.1 1.278 1.281 4.226 4.231
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.060 4.066
grid_integrate_task_list 110 12.3 3.687 3.743 3.687 3.743
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.675 3.676
hybrid_alltoall_any 4261 16.3 0.263 0.564 2.898 3.654
density_rs2pw 110 9.6 0.004 0.004 3.581 3.603
make_images_data 4110 15.4 0.045 0.049 2.904 3.567
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.077 3.555
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.544 3.544
wfi_extrapolate 11 7.9 0.001 0.001 3.397 3.398
calculate_dm_sparse 110 9.5 0.001 0.001 3.179 3.208
multiply_cannon_sync_h2d 8220 15.4 3.135 3.157 3.135 3.157
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.980 2.982
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.947 2.948
cp_fm_diag_elpa_base 48 14.0 2.415 2.609 2.946 2.946
fft3d_ps 1111 14.6 1.296 1.303 2.901 2.907
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.700 2.737
grid_collocate_task_list 110 9.6 2.678 2.712 2.678 2.712
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.469
calculate_first_density_matrix 1 7.0 0.000 0.000 2.295 2.298
potential_pw2rs 110 12.3 0.022 0.022 2.279 2.285
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.193 2.257
mp_alltoall_d11v 2046 13.8 2.145 2.205 2.145 2.205
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.102 2.177
cp_fm_cholesky_decompose 22 10.9 2.075 2.097 2.075 2.097
qs_create_task_list 11 7.9 0.001 0.001 1.881 1.926
generate_qs_task_list 11 8.9 0.730 0.783 1.880 1.926
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.837 1.895
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.875 1.885
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.264000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1251.545455, yerr=49.670484
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420243808256 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 11528908111872 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 93.514772E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755942624 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 631.410688E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009031E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955597216
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57505.
MP_Allreduce 11129 795.
MP_Sync 87
MP_Alltoall 2226 2125975.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.089 0.165 210.046 210.049
qs_mol_dyn_low 1 2.0 0.003 0.004 208.977 209.036
qs_forces 11 3.9 0.005 0.005 208.882 208.883
qs_energies 11 4.9 0.003 0.012 203.164 203.181
scf_env_do_scf 11 5.9 0.001 0.003 186.563 186.567
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 165.971 165.973
dbcsr_multiply_generic 2507 12.6 0.181 0.189 126.348 127.247
qs_scf_new_mos 117 7.6 0.001 0.001 126.082 126.304
qs_scf_loop_do_ot 117 8.6 0.001 0.001 126.082 126.303
velocity_verlet 10 3.0 0.001 0.002 124.914 124.916
ot_scf_mini 117 9.6 0.003 0.004 119.329 119.527
multiply_cannon 2507 13.6 0.239 0.248 101.818 103.760
multiply_cannon_loop 2507 14.6 2.391 2.445 99.624 101.473
ot_mini 117 10.6 0.001 0.001 66.641 66.892
multiply_cannon_multrec 60168 15.6 31.810 33.628 41.547 43.374
qs_ot_get_derivative 117 11.6 0.001 0.001 41.791 42.000
rebuild_ks_matrix 128 8.3 0.001 0.001 33.831 34.149
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 33.830 34.148
mp_waitall_1 267128 16.5 29.341 32.484 29.341 32.484
qs_ot_get_p 128 10.4 0.001 0.002 30.422 30.771
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.298 30.554
multiply_cannon_sync_h2d 60168 15.6 26.341 27.949 26.341 27.949
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.381 25.048
apply_single 128 13.6 0.001 0.001 24.381 25.047
ot_diis_step 117 11.6 0.008 0.008 24.626 24.627
qs_ot_p2m_diag 83 11.4 0.079 0.091 23.759 23.835
cp_dbcsr_syevd 83 12.4 0.005 0.005 20.754 20.755
init_scf_loop 11 6.9 0.001 0.007 20.502 20.505
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.110 20.269
multiply_cannon_metrocomm3 60168 15.6 0.119 0.124 16.442 18.513
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.675 17.703
cp_fm_diag_elpa_base 83 14.4 17.603 17.634 17.671 17.699
prepare_preconditioner 11 7.9 0.000 0.000 15.888 15.925
make_preconditioner 11 8.9 0.000 0.002 15.888 15.924
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.138 15.318
make_m2s 5014 13.6 0.105 0.114 14.031 14.369
sum_up_and_integrate 128 10.3 0.002 0.004 14.237 14.265
integrate_v_rspace 128 11.3 0.004 0.004 14.178 14.207
make_images 5014 14.6 0.401 0.431 13.848 14.194
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.479 13.709
calculate_rho_elec 128 8.7 0.045 0.064 13.478 13.708
init_scf_run 11 5.9 0.000 0.001 12.386 12.387
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.386 12.387
mp_sum_l 7950 12.9 9.256 10.653 9.256 10.653
dbcsr_mm_accdrv_process 124484 16.2 4.693 4.821 9.315 9.858
wfi_extrapolate 11 7.9 0.001 0.001 9.138 9.138
cp_fm_cholesky_invert 11 10.9 9.035 9.042 9.035 9.042
calculate_dm_sparse 128 9.5 0.001 0.001 8.559 8.643
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.150 8.265
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.127 8.227
pw_transfer 1547 11.6 0.074 0.086 7.813 8.024
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.611 7.820
make_images_data 5014 15.6 0.066 0.072 6.839 7.800
multiply_cannon_metrocomm1 60168 15.6 0.094 0.098 6.222 7.787
density_rs2pw 128 9.7 0.006 0.007 7.036 7.703
grid_integrate_task_list 128 12.3 7.058 7.482 7.058 7.482
hybrid_alltoall_any 5200 16.5 0.296 2.274 5.987 7.227
fft_wrap_pw1pw2_140 523 13.2 1.125 1.176 6.616 6.802
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.669 6.679
fft3d_ps 1291 14.7 2.194 2.851 5.616 5.981
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 5.790 5.886
mp_alltoall_d11v 2415 14.1 4.434 5.681 4.434 5.681
grid_collocate_task_list 128 9.7 4.842 5.192 4.842 5.192
potential_pw2rs 128 12.3 0.009 0.010 4.739 4.775
cp_fm_cholesky_decompose 22 10.9 4.687 4.699 4.687 4.699
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=210.049000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.909091, yerr=6.921042
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 2.199914E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 6022464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.2
marketing flops 145.647559E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 839.520256E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2425920
MPI messages size (bytes):
total size 4.132350E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703416E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 71436 2336489472
32768 < size <= 131072 728832 55956209664
131072 < size <= 4194304 1386864 1409906900992
4194304 < size <= 16777216 155760 1473826772352
16777216 < size 68112 1190343475200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57903.
MP_Allreduce 11138 958.
MP_Sync 87
MP_Alltoall 1983 6335681.
MP_SendRecv 12126 47072.
MP_ISendRecv 12126 47072.
MP_Wait 26114
MP_ISend 11836 212447.
MP_IRecv 11836 212447.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.035 0.145 193.098 193.100
qs_mol_dyn_low 1 2.0 0.003 0.004 192.597 192.620
qs_forces 11 3.9 0.004 0.005 192.513 192.517
qs_energies 11 4.9 0.005 0.030 185.717 185.731
scf_env_do_scf 11 5.9 0.001 0.005 169.235 169.245
scf_env_do_scf_inner_loop 118 6.6 0.003 0.010 135.991 135.994
velocity_verlet 10 3.0 0.004 0.005 122.265 122.266
dbcsr_multiply_generic 2527 12.6 0.191 0.198 98.634 100.101
qs_scf_new_mos 118 7.6 0.001 0.001 96.755 97.279
qs_scf_loop_do_ot 118 8.6 0.001 0.001 96.754 97.278
ot_scf_mini 118 9.6 0.004 0.005 91.880 92.470
multiply_cannon 2527 13.6 0.507 0.568 77.815 82.159
multiply_cannon_loop 2527 14.6 1.584 1.655 74.404 77.764
ot_mini 118 10.6 0.001 0.001 51.175 51.693
mp_waitall_1 216438 16.6 24.855 38.746 24.855 38.746
multiply_cannon_multrec 30324 15.6 20.968 26.225 31.596 37.339
rebuild_ks_matrix 129 8.3 0.001 0.001 32.736 33.465
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.021 32.736 33.464
init_scf_loop 11 6.9 0.001 0.003 33.148 33.149
qs_ks_update_qs_env 129 7.6 0.001 0.001 29.449 30.103
qs_ot_get_derivative 118 11.6 0.001 0.002 28.784 29.365
multiply_cannon_metrocomm3 30324 15.6 0.098 0.103 16.117 29.289
prepare_preconditioner 11 7.9 0.000 0.000 28.797 28.877
make_preconditioner 11 8.9 0.000 0.001 28.797 28.877
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.488 28.033
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 22.461 23.704
apply_single 129 13.6 0.001 0.001 22.460 23.704
qs_ot_get_p 129 10.4 0.001 0.001 22.488 23.191
ot_diis_step 118 11.6 0.014 0.015 22.205 22.207
multiply_cannon_sync_h2d 30324 15.6 17.946 20.274 17.946 20.274
qs_ot_p2m_diag 83 11.4 0.189 0.217 17.456 17.497
cp_fm_cholesky_invert 11 10.9 16.779 16.792 16.779 16.792
make_m2s 5054 13.6 0.090 0.096 14.616 16.211
cp_dbcsr_syevd 83 12.4 0.005 0.006 16.209 16.210
make_images 5054 14.6 1.188 1.385 14.402 15.997
sum_up_and_integrate 129 10.3 0.002 0.004 14.277 14.302
integrate_v_rspace 129 11.3 0.003 0.004 14.216 14.245
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.677 13.717
calculate_rho_elec 129 8.7 0.088 0.104 13.676 13.717
cp_fm_diag_elpa 83 13.4 0.000 0.000 12.897 12.925
cp_fm_diag_elpa_base 83 14.4 12.638 12.748 12.891 12.916
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.390 11.841
init_scf_run 11 5.9 0.000 0.001 11.572 11.574
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.572 11.574
multiply_cannon_metrocomm4 27797 15.6 0.106 0.120 3.924 11.328
mp_irecv_dv 70031 16.3 3.716 10.922 3.716 10.922
dbcsr_mm_accdrv_process 62734 16.2 5.500 6.065 10.086 10.668
make_images_data 5054 15.6 0.067 0.077 8.609 10.528
hybrid_alltoall_any 5240 16.5 0.354 1.536 7.350 10.016
pw_transfer 1559 11.6 0.086 0.096 8.799 8.849
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 8.574 8.628
wfi_extrapolate 11 7.9 0.001 0.001 8.454 8.454
density_rs2pw 129 9.7 0.006 0.007 7.301 7.708
fft_wrap_pw1pw2_140 527 13.2 1.223 1.244 7.507 7.571
grid_integrate_task_list 129 12.3 7.238 7.541 7.238 7.541
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 6.454 7.277
cp_fm_cholesky_decompose 22 10.9 7.095 7.168 7.095 7.168
calculate_dm_sparse 129 9.5 0.001 0.001 6.537 6.693
mp_sum_l 8010 12.9 4.450 6.660 4.450 6.660
fft3d_ps 1301 14.7 2.862 3.027 6.115 6.162
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.100 6.109
qs_ot_get_orbitals 118 10.6 0.001 0.001 5.494 5.584
grid_collocate_task_list 129 9.7 5.041 5.399 5.041 5.399
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.171 5.379
mp_allgather_i34 2527 14.6 1.918 5.168 1.918 5.168
mp_alltoall_d11v 2423 14.1 4.291 4.891 4.291 4.891
potential_pw2rs 129 12.3 0.015 0.018 4.681 4.699
mp_sum_d 4499 12.1 2.722 4.202 2.722 4.202
dbcsr_complete_redistribute 395 12.7 0.775 0.872 3.241 4.063
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.100000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.727273, yerr=4.024717
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 981.630976E+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 0.010 0.029 178.106 178.107
qs_mol_dyn_low 1 2.0 0.003 0.003 177.485 177.502
qs_forces 11 3.9 0.004 0.004 177.397 177.400
qs_energies 11 4.9 0.001 0.002 170.835 170.844
scf_env_do_scf 11 5.9 0.001 0.001 155.155 155.156
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 119.507 119.508
velocity_verlet 10 3.0 0.003 0.004 114.893 114.895
dbcsr_multiply_generic 2507 12.6 0.180 0.187 82.735 83.779
qs_scf_new_mos 117 7.6 0.001 0.001 82.089 82.386
qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.088 82.385
ot_scf_mini 117 9.6 0.003 0.004 77.795 78.126
multiply_cannon 2507 13.6 0.507 0.525 62.530 67.153
multiply_cannon_loop 2507 14.6 1.131 1.184 59.408 61.905
ot_mini 117 10.6 0.001 0.001 43.151 43.506
init_scf_loop 11 6.9 0.000 0.000 35.542 35.543
mp_waitall_1 170520 16.6 25.487 35.273 25.487 35.273
prepare_preconditioner 11 7.9 0.000 0.000 31.527 31.570
make_preconditioner 11 8.9 0.000 0.000 31.527 31.570
rebuild_ks_matrix 128 8.3 0.001 0.001 30.486 30.930
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 30.485 30.930
make_full_inverse_cholesky 11 9.9 0.000 0.000 29.113 30.506
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.469 27.869
multiply_cannon_multrec 20056 15.6 12.995 16.075 22.329 25.408
multiply_cannon_metrocomm3 20056 15.6 0.063 0.066 15.744 25.241
qs_ot_get_derivative 117 11.6 0.002 0.002 23.268 23.592
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.994 21.080
apply_single 128 13.6 0.001 0.001 19.994 21.080
qs_ot_get_p 128 10.4 0.001 0.001 19.835 20.267
ot_diis_step 117 11.6 0.018 0.018 19.768 19.769
make_m2s 5014 13.6 0.079 0.083 15.047 16.278
make_images 5014 14.6 1.159 1.246 14.815 16.036
qs_ot_p2m_diag 83 11.4 0.265 0.272 15.554 15.565
multiply_cannon_sync_h2d 20056 15.6 13.489 14.887 13.489 14.887
cp_fm_cholesky_invert 11 10.9 14.759 14.768 14.759 14.768
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.477 14.478
sum_up_and_integrate 128 10.3 0.002 0.002 14.145 14.169
integrate_v_rspace 128 11.3 0.003 0.004 14.085 14.110
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.683 13.716
calculate_rho_elec 128 8.7 0.130 0.145 13.682 13.715
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.204 11.220
cp_fm_diag_elpa_base 83 14.4 10.786 10.953 11.200 11.217
make_images_data 5014 15.6 0.063 0.072 9.077 10.681
init_scf_run 11 5.9 0.000 0.001 10.576 10.576
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.576 10.576
hybrid_alltoall_any 5200 16.5 0.450 2.046 7.854 10.094
multiply_cannon_metrocomm4 17549 15.6 0.067 0.077 3.518 9.566
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.250 9.491
mp_irecv_dv 50230 16.2 3.390 9.306 3.390 9.306
dbcsr_mm_accdrv_process 41502 16.2 5.619 5.987 8.806 9.012
pw_transfer 1547 11.6 0.085 0.101 8.789 8.893
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.565 8.675
grid_integrate_task_list 128 12.3 7.288 7.747 7.288 7.747
fft_wrap_pw1pw2_140 523 13.2 1.305 1.340 7.554 7.672
wfi_extrapolate 11 7.9 0.001 0.001 7.548 7.548
cp_fm_cholesky_decompose 22 10.9 7.442 7.516 7.442 7.516
density_rs2pw 128 9.7 0.006 0.006 7.015 7.450
cp_fm_upper_to_full 105 14.8 5.833 7.369 5.833 7.369
dbcsr_complete_redistribute 395 12.7 1.182 1.251 4.766 6.586
fft3d_ps 1291 14.7 2.764 2.997 5.938 6.021
calculate_dm_sparse 128 9.5 0.001 0.001 5.894 5.994
grid_collocate_task_list 128 9.7 5.167 5.578 5.167 5.578
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.533 5.537
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.566 5.381
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.575 5.275
mp_alltoall_d11v 2415 14.1 4.481 5.028 4.481 5.028
mp_allgather_i34 2507 14.6 1.613 4.897 1.613 4.897
mp_sum_l 7950 12.9 3.326 4.763 3.326 4.763
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.581 4.704
potential_pw2rs 128 12.3 0.021 0.023 4.558 4.566
transfer_fm_to_dbcsr 11 9.9 0.019 0.023 2.395 4.189
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.010 4.040
mp_alltoall_i22 716 14.1 1.952 3.943 1.952 3.943
qs_energies_init_hamiltonians 11 5.9 0.012 0.014 3.766 3.769
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.517 3.562
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.107000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=921.181818, yerr=14.552839
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 4.353788E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.168191E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770319E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379241840
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58348.
MP_Allreduce 11057 1083.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.027 202.409 202.410
qs_mol_dyn_low 1 2.0 0.003 0.003 202.030 202.043
qs_forces 11 3.9 0.004 0.005 201.923 201.928
qs_energies 11 4.9 0.002 0.002 194.678 194.690
scf_env_do_scf 11 5.9 0.001 0.001 177.413 177.427
velocity_verlet 10 3.0 0.002 0.002 133.686 133.689
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 126.412 126.413
qs_scf_new_mos 117 7.6 0.001 0.001 88.078 88.410
qs_scf_loop_do_ot 117 8.6 0.001 0.001 88.077 88.409
ot_scf_mini 117 9.6 0.003 0.003 83.453 83.776
dbcsr_multiply_generic 2507 12.6 0.188 0.195 82.535 83.199
multiply_cannon 2507 13.6 0.545 0.585 56.017 58.991
multiply_cannon_loop 2507 14.6 1.812 1.907 52.102 53.862
init_scf_loop 11 6.9 0.000 0.000 50.867 50.868
prepare_preconditioner 11 7.9 0.000 0.000 46.700 46.731
make_preconditioner 11 8.9 0.000 0.000 46.700 46.731
make_full_inverse_cholesky 11 9.9 0.011 0.023 40.267 45.283
ot_mini 117 10.6 0.001 0.001 44.520 44.859
multiply_cannon_multrec 30084 15.6 13.723 18.863 26.590 31.435
rebuild_ks_matrix 128 8.3 0.001 0.001 30.514 30.844
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 30.513 30.843
mp_waitall_1 147882 16.7 18.740 28.633 18.740 28.633
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.534 27.821
qs_ot_get_derivative 117 11.6 0.002 0.002 24.821 25.160
qs_ot_get_p 128 10.4 0.001 0.001 24.720 25.077
make_m2s 5014 13.6 0.095 0.098 21.851 23.001
make_images 5014 14.6 1.965 2.295 21.551 22.700
qs_ot_p2m_diag 83 11.4 0.343 0.390 20.175 20.229
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.099 19.673
apply_single 128 13.6 0.001 0.001 19.099 19.672
ot_diis_step 117 11.6 0.017 0.018 19.572 19.574
cp_fm_cholesky_invert 11 10.9 18.881 18.891 18.881 18.891
cp_dbcsr_syevd 83 12.4 0.005 0.006 18.625 18.628
cp_fm_upper_to_full 105 14.8 11.614 17.055 11.614 17.055
sum_up_and_integrate 128 10.3 0.002 0.003 15.020 15.040
integrate_v_rspace 128 11.3 0.003 0.004 14.960 14.981
cp_fm_diag_elpa 83 13.4 0.000 0.000 14.883 14.900
cp_fm_diag_elpa_base 83 14.4 13.845 14.176 14.876 14.892
multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.244 14.860
qs_rho_update_rho_low 128 7.7 0.001 0.001 14.822 14.853
calculate_rho_elec 128 8.7 0.173 0.188 14.822 14.852
make_images_data 5014 15.6 0.066 0.074 11.857 13.493
dbcsr_complete_redistribute 395 12.7 1.503 1.617 9.452 13.209
dbcsr_mm_accdrv_process 62264 16.2 8.353 9.201 12.441 12.979
hybrid_alltoall_any 5200 16.5 0.533 2.218 10.409 12.205
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.919 11.667
multiply_cannon_sync_h2d 30084 15.6 10.451 11.339 10.451 11.339
init_scf_run 11 5.9 0.000 0.001 11.219 11.221
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.219 11.220
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.577 10.819
transfer_fm_to_dbcsr 11 9.9 0.001 0.011 6.411 10.083
pw_transfer 1547 11.6 0.086 0.101 9.586 9.644
mp_alltoall_i22 716 14.1 5.644 9.522 5.644 9.522
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.360 9.424
cp_fm_cholesky_decompose 22 10.9 9.166 9.252 9.166 9.252
fft_wrap_pw1pw2_140 523 13.2 1.446 1.476 8.084 8.158
wfi_extrapolate 11 7.9 0.001 0.001 8.142 8.142
density_rs2pw 128 9.7 0.006 0.006 7.740 7.993
grid_integrate_task_list 128 12.3 7.515 7.857 7.515 7.857
multiply_cannon_metrocomm4 25070 15.6 0.085 0.094 2.780 7.288
mp_irecv_dv 76098 16.2 2.626 7.016 2.626 7.016
fft3d_ps 1291 14.7 2.848 2.900 6.539 6.591
calculate_dm_sparse 128 9.5 0.001 0.001 6.314 6.400
mp_alltoall_d11v 2415 14.1 5.513 5.936 5.513 5.936
grid_collocate_task_list 128 9.7 5.287 5.672 5.287 5.672
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.600 5.648
potential_pw2rs 128 12.3 0.024 0.024 5.177 5.214
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.745 4.848
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.458 4.532
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.418 4.511
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.430 4.432
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=202.410000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1100.545455, yerr=24.440516
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410024443904 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 11444712984576 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 92.796586E+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 6705502176 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 1.560752E+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 716108700816
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8852 52.
MP_Alltoall 9584 804353.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4003 58187.
MP_Allreduce 11085 1167.
MP_Sync 86
MP_Alltoall 1700 18828148.
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 0.042 0.075 183.702 183.723
qs_mol_dyn_low 1 2.0 0.003 0.003 182.949 182.965
qs_forces 11 3.9 0.004 0.005 182.846 182.849
qs_energies 11 4.9 0.001 0.002 175.305 175.310
scf_env_do_scf 11 5.9 0.001 0.001 157.337 157.346
velocity_verlet 10 3.0 0.004 0.005 118.655 118.659
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 117.449 117.450
qs_scf_new_mos 116 7.6 0.001 0.001 79.042 79.123
qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.041 79.123
ot_scf_mini 116 9.6 0.003 0.004 74.571 74.634
dbcsr_multiply_generic 2485 12.5 0.181 0.190 73.427 73.763
multiply_cannon 2485 13.5 0.553 0.578 53.611 57.269
multiply_cannon_loop 2485 14.5 0.801 0.835 50.464 51.158
init_scf_loop 11 6.9 0.000 0.000 39.728 39.730
ot_mini 116 10.6 0.001 0.001 38.997 39.051
prepare_preconditioner 11 7.9 0.000 0.000 35.779 35.809
make_preconditioner 11 8.9 0.000 0.000 35.779 35.809
make_full_inverse_cholesky 11 9.9 0.013 0.024 33.565 33.907
mp_waitall_1 124680 16.7 25.915 31.766 25.915 31.766
rebuild_ks_matrix 127 8.3 0.001 0.001 29.908 29.968
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 29.907 29.968
qs_ks_update_qs_env 127 7.6 0.001 0.001 27.219 27.279
qs_ot_get_p 127 10.4 0.001 0.001 22.801 22.902
qs_ot_get_derivative 116 11.6 0.001 0.002 22.211 22.273
multiply_cannon_multrec 9940 15.5 10.358 14.212 17.921 21.835
cp_fm_cholesky_invert 11 10.9 20.379 20.388 20.379 20.388
multiply_cannon_metrocomm3 9940 15.5 0.025 0.027 12.037 18.806
qs_ot_p2m_diag 82 11.4 0.490 0.496 18.560 18.582
cp_dbcsr_syevd 82 12.4 0.005 0.006 17.194 17.196
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 16.868 17.039
apply_single 127 13.6 0.001 0.001 16.868 17.039
ot_diis_step 116 11.6 0.020 0.021 16.714 16.714
make_m2s 4970 13.5 0.065 0.071 15.713 16.554
make_images 4970 14.5 2.162 2.587 15.410 16.250
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.113 15.141
calculate_rho_elec 127 8.7 0.254 0.265 15.112 15.140
sum_up_and_integrate 127 10.3 0.002 0.002 15.077 15.121
integrate_v_rspace 127 11.3 0.004 0.004 15.017 15.063
cp_fm_diag_elpa 82 13.4 0.000 0.000 13.831 13.841
cp_fm_diag_elpa_base 82 14.4 13.535 13.670 13.826 13.837
multiply_cannon_sync_h2d 9940 15.5 10.737 11.274 10.737 11.274
init_scf_run 11 5.9 0.000 0.001 10.934 10.935
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.934 10.935
make_images_data 4970 15.5 0.055 0.065 8.883 10.408
pw_transfer 1535 11.6 0.085 0.093 10.062 10.095
hybrid_alltoall_any 5155 16.4 0.837 3.758 8.558 9.915
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 9.841 9.879
cp_fm_cholesky_decompose 22 10.9 9.573 9.694 9.573 9.694
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 8.880 8.922
fft_wrap_pw1pw2_140 519 13.2 1.788 1.828 8.460 8.498
grid_integrate_task_list 127 12.3 7.716 8.095 7.716 8.095
density_rs2pw 127 9.7 0.005 0.006 7.690 8.007
multiply_cannon_metrocomm1 9940 15.5 0.030 0.030 5.233 7.948
dbcsr_mm_accdrv_process 20590 16.1 3.137 4.218 7.222 7.882
wfi_extrapolate 11 7.9 0.001 0.001 7.867 7.867
fft3d_ps 1281 14.7 2.748 2.820 6.599 6.641
calculate_dm_sparse 127 9.5 0.001 0.001 6.146 6.208
mp_alltoall_d11v 2401 14.1 5.391 6.129 5.391 6.129
dbcsr_complete_redistribute 393 12.7 2.094 2.176 5.686 6.109
grid_collocate_task_list 127 9.7 5.524 5.796 5.524 5.796
qs_energies_init_hamiltonians 11 5.9 0.004 0.022 5.330 5.331
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.243 5.255
potential_pw2rs 127 12.3 0.027 0.028 5.081 5.106
multiply_cannon_metrocomm4 7455 15.5 0.026 0.029 1.783 4.998
mp_irecv_dv 28618 15.9 1.745 4.913 1.745 4.913
mp_allgather_i34 2485 14.5 1.346 4.618 1.346 4.618
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.034 4.084
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.645 4.022
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.901 3.987
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.595 3.891
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.747 3.772
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.688 3.762
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=183.723000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1483.090909, yerr=18.686186
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_performance_tests/20/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 11.696233E+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 1964048 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3439.8
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 3.116380E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 100280
MPI messages size (bytes):
total size 1.136195E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.330227E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 45208 35089547264
4194304 < size <= 16777216 44352 379752284160
16777216 < size 10104 721350092304
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 59279.
MP_Allreduce 11057 1504.
MP_Sync 87
MP_Alltoall 1712 36974159.
MP_SendRecv 1792 218624.
MP_ISendRecv 1792 218624.
MP_Wait 9802
MP_ISend 6408 1080322.
MP_IRecv 6408 1080322.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.020 0.053 315.876 315.885
qs_mol_dyn_low 1 2.0 0.003 0.003 315.314 315.331
qs_forces 11 3.9 0.004 0.004 315.205 315.208
qs_energies 11 4.9 0.002 0.002 306.007 306.012
scf_env_do_scf 11 5.9 0.001 0.001 282.630 282.633
velocity_verlet 10 3.0 0.002 0.002 227.184 227.194
scf_env_do_scf_inner_loop 117 6.6 0.004 0.009 148.385 148.387
init_scf_loop 11 6.9 0.000 0.000 133.945 133.947
prepare_preconditioner 11 7.9 0.000 0.000 128.918 128.945
make_preconditioner 11 8.9 0.000 0.000 128.918 128.945
make_full_inverse_cholesky 11 9.9 0.038 0.039 104.266 126.017
qs_scf_new_mos 117 7.6 0.001 0.001 101.192 101.312
qs_scf_loop_do_ot 117 8.6 0.001 0.001 101.191 101.311
ot_scf_mini 117 9.6 0.003 0.004 96.172 96.252
dbcsr_multiply_generic 2507 12.6 0.212 0.223 85.991 86.271
cp_fm_upper_to_full 105 14.8 53.032 76.761 53.032 76.761
multiply_cannon 2507 13.6 0.683 0.728 60.086 63.203
multiply_cannon_loop 2507 14.6 1.053 1.078 55.758 56.312
ot_mini 117 10.6 0.001 0.001 47.730 47.880
dbcsr_complete_redistribute 395 12.7 3.984 4.015 31.044 44.520
copy_fm_to_dbcsr 209 11.7 0.001 0.001 27.278 40.744
cp_fm_cholesky_invert 11 10.9 39.463 39.470 39.463 39.470
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.609 37.900
rebuild_ks_matrix 128 8.3 0.001 0.001 36.309 36.493
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 36.309 36.493
mp_alltoall_i22 716 14.1 22.394 35.962 22.394 35.962
mp_waitall_1 103674 16.8 30.701 34.128 30.701 34.128
qs_ks_update_qs_env 128 7.6 0.001 0.001 33.557 33.719
qs_ot_get_p 128 10.4 0.001 0.001 32.909 33.129
qs_ot_p2m_diag 83 11.4 0.880 0.885 28.131 28.140
qs_ot_get_derivative 117 11.6 0.002 0.002 27.048 27.121
cp_dbcsr_syevd 83 12.4 0.006 0.006 26.177 26.180
cp_fm_diag_elpa 83 13.4 0.000 0.000 22.295 22.297
cp_fm_diag_elpa_base 83 14.4 17.705 19.451 22.290 22.290
make_m2s 5014 13.6 0.076 0.079 20.523 22.162
make_images 5014 14.6 3.077 3.256 20.042 21.677
ot_diis_step 117 11.6 0.022 0.022 20.569 20.569
multiply_cannon_metrocomm3 10028 15.6 0.025 0.027 19.565 20.195
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.602 20.038
apply_single 128 13.6 0.001 0.001 19.602 20.038
qs_rho_update_rho_low 128 7.7 0.001 0.001 18.495 18.505
calculate_rho_elec 128 8.7 0.479 0.480 18.494 18.504
multiply_cannon_multrec 10028 15.6 10.405 12.230 18.189 18.260
sum_up_and_integrate 128 10.3 0.002 0.002 17.773 17.860
integrate_v_rspace 128 11.3 0.004 0.004 17.711 17.798
make_images_data 5014 15.6 0.064 0.070 11.891 14.562
hybrid_alltoall_any 5200 16.5 1.310 3.048 11.869 14.532
multiply_cannon_sync_h2d 10028 15.6 14.301 14.356 14.301 14.356
pw_transfer 1547 11.6 0.096 0.097 13.232 13.256
fft_wrap_pw1pw2 1291 12.7 0.012 0.012 12.993 13.014
init_scf_run 11 5.9 0.000 0.001 12.926 12.926
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.925 12.926
cp_fm_cholesky_decompose 22 10.9 11.657 11.680 11.657 11.680
fft_wrap_pw1pw2_140 523 13.2 3.037 3.065 11.402 11.430
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.771 10.816
wfi_extrapolate 11 7.9 0.001 0.001 9.769 9.769
dbcsr_mm_accdrv_process 20762 16.1 4.345 6.166 7.535 9.435
density_rs2pw 128 9.7 0.005 0.005 9.009 9.057
grid_integrate_task_list 128 12.3 8.573 8.767 8.573 8.767
mp_alltoall_d11v 2415 14.1 8.568 8.736 8.568 8.736
fft3d_ps 1291 14.7 2.859 2.873 8.248 8.303
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 8.192 8.193
calculate_dm_sparse 128 9.5 0.001 0.001 6.900 6.953
copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.652 6.751
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.621 6.656
grid_collocate_task_list 128 9.7 6.430 6.502 6.430 6.502
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=315.885000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2849.090909, yerr=134.689174
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 1.260003E+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 6098861.
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 0.088 0.131 85.681 85.683
qs_energies 1 2.0 0.000 0.000 84.700 84.714
ls_scf 1 3.0 0.000 0.000 83.792 83.806
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.543 72.765
multiply_cannon 111 7.7 0.018 0.021 55.894 57.097
multiply_cannon_loop 111 8.7 0.228 0.241 52.476 54.032
ls_scf_main 1 4.0 0.000 0.000 52.385 52.395
density_matrix_trs4 2 5.0 0.002 0.003 46.838 46.916
ls_scf_init_scf 1 4.0 0.000 0.000 28.348 28.349
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.206 27.266
mp_waitall_1 11031 10.9 22.095 25.553 22.095 25.553
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.119 25.141
multiply_cannon_multrec 2664 9.7 8.145 8.884 15.638 17.367
multiply_cannon_sync_h2d 2664 9.7 13.698 16.159 13.698 16.159
make_m2s 222 7.7 0.009 0.011 12.969 13.530
make_images 222 8.7 0.099 0.108 12.947 13.510
multiply_cannon_metrocomm1 2664 9.7 0.010 0.010 9.443 13.288
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.427 8.848
make_images_data 222 9.7 0.004 0.005 7.549 8.235
dbcsr_mm_accdrv_process 4760 10.4 0.596 0.730 7.108 8.066
hybrid_alltoall_any 227 10.6 0.217 1.851 6.435 7.565
dbcsr_mm_accdrv_process_sort 4760 11.4 6.313 7.208 6.313 7.208
calculate_norms 4752 9.8 5.540 6.253 5.540 6.253
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.981 5.183
mp_sum_l 887 5.1 3.160 4.639 3.160 4.639
multiply_cannon_metrocomm4 2442 9.7 0.012 0.016 2.072 4.056
mp_irecv_dv 6231 10.9 2.056 4.022 2.056 4.022
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.337 3.512
arnoldi_extremal 4 6.8 0.000 0.000 3.466 3.495
arnoldi_normal_ev 4 7.8 0.001 0.003 3.466 3.495
build_subspace 16 8.4 0.009 0.012 3.362 3.364
make_images_sizes 222 9.7 0.000 0.000 0.767 3.313
mp_alltoall_i44 222 10.7 0.767 3.312 0.767 3.312
ls_scf_post 1 4.0 0.000 0.000 3.059 3.073
ls_scf_store_result 1 5.0 0.000 0.000 2.883 2.920
dbcsr_special_finalize 555 9.7 0.005 0.006 2.302 2.700
dbcsr_merge_single_wm 555 10.7 0.453 0.594 2.293 2.691
make_images_pack 222 9.7 2.203 2.625 2.205 2.626
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.372 2.600
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.348 2.458
dbcsr_matrix_vector_mult_local 304 10.0 2.062 2.454 2.064 2.456
dbcsr_sort_data 658 11.4 2.098 2.408 2.098 2.408
buffer_matrices_ensure_size 222 8.7 1.749 2.121 1.749 2.121
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.784 1.785
rebuild_ks_matrix 3 7.3 0.000 0.000 1.775 1.776
qs_ks_build_kohn_sham_matrix 3 8.3 0.009 0.012 1.775 1.776
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.683000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 2.157711E+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 0.027 0.042 90.780 90.781
qs_energies 1 2.0 0.000 0.002 90.264 90.268
ls_scf 1 3.0 0.002 0.015 88.942 88.945
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.661 74.968
multiply_cannon 111 7.7 0.027 0.040 53.009 58.062
ls_scf_main 1 4.0 0.001 0.021 54.989 54.995
multiply_cannon_loop 111 8.7 0.135 0.146 50.082 53.595
density_matrix_trs4 2 5.0 0.003 0.011 49.233 49.472
ls_scf_init_scf 1 4.0 0.000 0.002 30.291 30.293
mp_waitall_1 9105 10.9 20.645 29.944 20.645 29.944
ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.959 29.072
multiply_cannon_multrec 1332 9.7 13.294 16.728 22.657 27.180
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.602 26.614
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.675 20.502
make_m2s 222 7.7 0.006 0.007 14.766 15.426
make_images 222 8.7 1.364 1.706 14.735 15.398
dbcsr_mm_accdrv_process 4041 10.4 0.354 0.527 8.959 10.499
dbcsr_mm_accdrv_process_sort 4041 11.4 8.478 9.972 8.478 9.972
make_images_data 222 9.7 0.004 0.005 8.447 9.368
hybrid_alltoall_any 227 10.6 0.543 2.595 7.759 9.192
mp_sum_l 887 5.1 5.430 8.736 5.430 8.736
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.206 7.571
mp_irecv_dv 3311 11.0 3.186 7.516 3.186 7.516
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.130 6.896
calculate_norms 2376 9.8 6.055 6.709 6.055 6.709
multiply_cannon_sync_h2d 1332 9.7 4.847 6.210 4.847 6.210
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.968 5.194
arnoldi_extremal 4 6.8 0.000 0.000 4.947 4.964
arnoldi_normal_ev 4 7.8 0.001 0.004 4.947 4.964
build_subspace 16 8.4 0.014 0.020 4.688 4.691
ls_scf_post 1 4.0 0.000 0.001 3.660 3.662
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.296 3.506
ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.481
dbcsr_matrix_vector_mult_local 304 10.0 2.749 3.234 2.751 3.236
mp_allgather_i34 111 8.7 0.920 3.139 0.920 3.139
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.621 2.715
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.149 2.683
dbcsr_data_new 4174 10.1 2.110 2.411 2.110 2.411
make_images_pack 222 9.7 1.813 2.118 1.816 2.120
dbcsr_sort_data 436 11.2 1.830 2.120 1.830 2.120
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.984 1.986
rebuild_ks_matrix 3 7.3 0.000 0.000 1.971 1.973
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.971 1.973
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.781000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 2.895409E+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 0.142 0.222 91.525 91.525
qs_energies 1 2.0 0.000 0.000 90.647 90.653
ls_scf 1 3.0 0.000 0.000 89.235 89.241
dbcsr_multiply_generic 111 6.7 0.016 0.016 73.474 73.754
multiply_cannon 111 7.7 0.032 0.069 51.218 55.469
ls_scf_main 1 4.0 0.000 0.000 55.230 55.234
multiply_cannon_loop 111 8.7 0.117 0.128 48.539 52.128
density_matrix_trs4 2 5.0 0.002 0.003 49.370 49.498
mp_waitall_1 7281 11.0 21.783 31.584 21.783 31.584
ls_scf_init_scf 1 4.0 0.000 0.000 30.325 30.327
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.091 29.195
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.790 26.802
multiply_cannon_multrec 888 9.7 12.794 15.249 21.464 24.903
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.106 21.463
make_m2s 222 7.7 0.006 0.007 15.778 16.428
make_images 222 8.7 1.587 1.848 15.739 16.391
make_images_data 222 9.7 0.004 0.004 8.735 9.904
hybrid_alltoall_any 227 10.6 0.644 2.967 8.268 9.564
dbcsr_mm_accdrv_process 3754 10.4 0.317 0.490 8.186 9.457
dbcsr_mm_accdrv_process_sort 3754 11.4 7.752 8.967 7.752 8.967
mp_sum_l 887 5.1 4.775 8.088 4.775 8.088
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.584 7.232
multiply_cannon_sync_h2d 888 9.7 6.079 7.131 6.079 7.131
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.480 6.950
mp_irecv_dv 2335 11.1 2.465 6.910 2.465 6.910
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.644 6.468
arnoldi_extremal 4 6.8 0.000 0.000 5.558 5.572
arnoldi_normal_ev 4 7.8 0.001 0.005 5.558 5.572
build_subspace 16 8.4 0.014 0.020 5.253 5.258
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.672 4.888
calculate_norms 1584 9.8 4.364 4.778 4.364 4.778
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.677 3.960
ls_scf_post 1 4.0 0.000 0.000 3.680 3.688
dbcsr_matrix_vector_mult_local 304 10.0 3.034 3.627 3.036 3.629
ls_scf_store_result 1 5.0 0.000 0.000 3.406 3.498
mp_allgather_i34 111 8.7 0.796 3.322 0.796 3.322
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.842 2.949
dbcsr_data_new 4116 9.9 2.109 2.462 2.109 2.462
make_images_sizes 222 9.7 0.000 0.000 1.273 2.311
mp_alltoall_i44 222 10.7 1.272 2.311 1.272 2.311
dbcsr_sort_data 325 11.1 1.822 2.103 1.822 2.103
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.903 1.905
rebuild_ks_matrix 3 7.3 0.000 0.000 1.886 1.887
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.886 1.887
make_images_pack 222 9.7 1.618 1.878 1.621 1.881
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.525000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2257.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 3.407802E+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 0.048 96.762 96.763
qs_energies 1 2.0 0.000 0.000 96.172 96.177
ls_scf 1 3.0 0.000 0.000 94.522 94.526
dbcsr_multiply_generic 111 6.7 0.017 0.018 78.029 78.255
ls_scf_main 1 4.0 0.000 0.000 58.630 58.631
multiply_cannon 111 7.7 0.041 0.108 51.551 56.028
density_matrix_trs4 2 5.0 0.002 0.003 52.433 52.560
multiply_cannon_loop 111 8.7 0.151 0.166 46.445 49.264
ls_scf_init_scf 1 4.0 0.000 0.000 32.653 32.656
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.441 31.504
mp_waitall_1 6369 11.0 22.176 29.264 22.176 29.264
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.938 28.950
multiply_cannon_multrec 1332 9.7 14.266 17.290 22.252 25.082
make_m2s 222 7.7 0.007 0.008 20.936 22.409
make_images 222 8.7 3.140 3.615 20.885 22.362
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 8.890 16.118
make_images_data 222 9.7 0.004 0.004 11.623 13.282
hybrid_alltoall_any 227 10.6 0.797 3.774 10.970 12.865
dbcsr_mm_accdrv_process 3641 10.4 0.277 0.467 7.621 9.177
dbcsr_mm_accdrv_process_sort 3641 11.4 7.183 8.682 7.183 8.682
mp_sum_l 887 5.1 3.944 7.013 3.944 7.013
multiply_cannon_sync_h2d 1332 9.7 5.451 6.223 5.451 6.223
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.089 6.189
mp_irecv_dv 3229 10.9 2.065 6.102 2.065 6.102
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.999 5.450
arnoldi_extremal 4 6.8 0.000 0.000 5.406 5.418
arnoldi_normal_ev 4 7.8 0.001 0.005 5.406 5.418
build_subspace 16 8.4 0.014 0.021 5.072 5.079
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.589 4.792
mp_allgather_i34 111 8.7 2.221 4.707 2.221 4.707
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.487 4.552
calculate_norms 2376 9.8 4.182 4.538 4.182 4.538
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.698 4.007
dbcsr_matrix_vector_mult_local 304 10.0 3.209 3.703 3.211 3.705
dbcsr_sort_data 658 11.4 3.070 3.473 3.070 3.473
dbcsr_special_finalize 555 9.7 0.006 0.007 2.811 3.255
dbcsr_merge_single_wm 555 10.7 0.540 0.672 2.802 3.247
ls_scf_post 1 4.0 0.000 0.000 3.239 3.244
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.038 3.105
ls_scf_store_result 1 5.0 0.000 0.000 2.986 3.043
dbcsr_data_release 10477 10.7 1.593 2.389 1.593 2.389
dbcsr_finalize 304 7.8 0.049 0.061 1.814 1.985
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.939 1.941
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.763000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2799.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 4.752175E+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 0.036 0.055 91.897 91.898
qs_energies 1 2.0 0.000 0.000 91.154 91.158
ls_scf 1 3.0 0.000 0.000 89.216 89.221
dbcsr_multiply_generic 111 6.7 0.017 0.018 70.784 70.947
ls_scf_main 1 4.0 0.000 0.000 56.283 56.283
multiply_cannon 111 7.7 0.083 0.194 52.693 55.675
multiply_cannon_loop 111 8.7 0.089 0.098 50.129 51.382
density_matrix_trs4 2 5.0 0.002 0.003 49.290 49.369
ls_scf_init_scf 1 4.0 0.000 0.000 29.539 29.541
mp_waitall_1 5436 11.0 24.328 28.865 24.328 28.865
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.289 28.325
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.188 26.207
multiply_cannon_multrec 444 9.7 13.696 16.362 20.859 22.088
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.736 15.487
make_m2s 222 7.7 0.005 0.005 13.365 14.289
make_images 222 8.7 2.040 2.481 13.297 14.220
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.265 13.896
make_images_data 222 9.7 0.003 0.004 8.142 9.638
hybrid_alltoall_any 227 10.6 0.799 3.807 8.101 9.419
multiply_cannon_sync_h2d 444 9.7 6.737 8.166 6.737 8.166
dbcsr_mm_accdrv_process 3003 10.4 0.357 0.429 6.861 7.967
dbcsr_mm_accdrv_process_sort 3003 11.4 6.491 7.568 6.491 7.568
arnoldi_extremal 4 6.8 0.000 0.000 5.856 5.875
arnoldi_normal_ev 4 7.8 0.002 0.005 5.856 5.875
build_subspace 16 8.4 0.015 0.020 5.457 5.466
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.449 4.687
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.212 4.394
mp_sum_l 887 5.1 2.723 4.252 2.723 4.252
dbcsr_matrix_vector_mult_local 304 10.0 3.727 4.192 3.729 4.194
calculate_norms 792 9.8 3.620 3.735 3.620 3.735
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.537 3.729
mp_irecv_dv 1241 11.2 1.523 3.695 1.523 3.695
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.512 3.557
mp_allgather_i34 111 8.7 1.138 3.523 1.138 3.523
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.919 3.454
ls_scf_post 1 4.0 0.000 0.000 3.394 3.399
make_images_sizes 222 9.7 0.000 0.000 0.840 3.255
mp_alltoall_i44 222 10.7 0.840 3.254 0.840 3.254
ls_scf_store_result 1 5.0 0.000 0.000 3.183 3.218
dbcsr_data_new 4608 9.7 1.782 2.319 1.782 2.319
dbcsr_finalize 304 7.8 0.062 0.077 2.199 2.302
dbcsr_merge_all 275 8.9 0.479 0.532 2.058 2.140
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.024 2.025
rebuild_ks_matrix 3 7.3 0.000 0.000 1.992 1.993
qs_ks_build_kohn_sham_matrix 3 8.3 0.011 0.015 1.992 1.993
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 1.920 1.921
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.898000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3699.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 8.935457E+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 0.074 0.097 106.448 106.448
qs_energies 1 2.0 0.000 0.000 105.029 105.036
ls_scf 1 3.0 0.000 0.000 102.090 102.096
dbcsr_multiply_generic 111 6.7 0.024 0.027 75.253 75.406
ls_scf_main 1 4.0 0.000 0.000 64.195 64.196
density_matrix_trs4 2 5.0 0.002 0.003 55.126 55.196
multiply_cannon 111 7.7 0.109 0.201 48.530 50.947
multiply_cannon_loop 111 8.7 0.097 0.099 45.397 46.062
ls_scf_init_scf 1 4.0 0.000 0.000 34.118 34.119
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.553 32.591
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.848 29.857
mp_waitall_1 4527 11.1 21.941 26.151 21.941 26.151
make_m2s 222 7.7 0.005 0.005 22.929 24.141
make_images 222 8.7 3.572 3.891 22.821 24.032
multiply_cannon_multrec 444 9.7 17.856 18.511 22.558 23.251
hybrid_alltoall_any 227 10.6 1.654 3.623 13.021 15.971
make_images_data 222 9.7 0.003 0.004 13.230 15.609
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.104 10.476
multiply_cannon_sync_h2d 444 9.7 8.788 8.832 8.788 8.832
arnoldi_extremal 4 6.8 0.000 0.000 7.650 7.661
arnoldi_normal_ev 4 7.8 0.003 0.011 7.650 7.661
build_subspace 16 8.4 0.026 0.036 7.094 7.108
dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.607 5.738
dbcsr_matrix_vector_mult_local 304 10.0 5.102 5.397 5.105 5.400
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.174 5.261
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.875 5.144
dbcsr_mm_accdrv_process 1814 10.4 0.267 0.357 4.512 4.640
dbcsr_mm_accdrv_process_sort 1814 11.4 4.175 4.310 4.175 4.310
mp_allgather_i34 111 8.7 1.249 3.976 1.249 3.976
make_images_sizes 222 9.7 0.000 0.000 1.574 3.839
mp_alltoall_i44 222 10.7 1.574 3.838 1.574 3.838
ls_scf_post 1 4.0 0.000 0.000 3.776 3.783
ls_scf_store_result 1 5.0 0.000 0.000 3.494 3.532
calculate_norms 792 9.8 3.234 3.272 3.234 3.272
dbcsr_finalize 304 7.8 0.082 0.089 3.059 3.120
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.908 2.909
dbcsr_merge_all 275 8.9 0.885 0.921 2.844 2.899
dbcsr_complete_redistribute 5 7.6 1.432 1.475 2.751 2.891
matrix_ls_to_qs 2 6.0 0.000 0.000 2.414 2.561
dbcsr_sort_data 325 11.1 2.432 2.488 2.432 2.488
dbcsr_new_transposed 4 7.5 0.241 0.252 2.408 2.432
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.429 2.431
dbcsr_data_new 6591 9.6 1.884 2.370 1.884 2.370
rebuild_ks_matrix 3 7.3 0.000 0.000 2.362 2.364
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.362 2.364
mp_alltoall_d11v 48 9.2 2.173 2.243 2.173 2.243
dbcsr_frobenius_norm 74 6.6 2.056 2.133 2.191 2.220
dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.203
dbcsr_add_anytype 103 7.2 0.858 0.890 2.125 2.203
dbcsr_data_release 12724 10.6 1.963 2.190 1.963 2.190
dbcsr_redistribute 4 8.5 1.372 1.451 2.139 2.152
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.448000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7042.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/164be73c51fd9cb7dc5314b3417fa4c35b0a34c7_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 588.718080E+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 1145522522.
MP_SendRecv 168740 11136.
MP_ISendRecv 92040 11136.
MP_Wait 102830
MP_comm_split 40
MP_ISend 26090 85106.
MP_IRecv 37890 59644.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.042 0.149 274.955 274.957
qs_mol_dyn_low 1 2.0 0.004 0.045 273.673 273.752
qs_forces 5 3.8 0.005 0.046 273.525 273.527
qs_energies 5 4.8 0.003 0.038 270.187 270.209
scf_env_do_scf 5 5.8 0.000 0.002 254.124 254.126
scf_env_do_scf_inner_loop 105 6.6 0.002 0.013 218.675 218.684
qs_scf_new_mos 105 7.6 0.000 0.001 170.096 170.487
qs_scf_loop_do_ot 105 8.6 0.001 0.001 170.095 170.486
ot_scf_mini 105 9.6 0.003 0.005 159.857 160.187
dbcsr_multiply_generic 1445 12.2 0.127 0.134 139.369 140.413
multiply_cannon 1445 13.2 0.278 0.289 117.600 120.036
velocity_verlet 4 3.0 0.002 0.020 118.634 118.636
multiply_cannon_loop 1445 14.2 2.851 2.991 115.048 117.675
qs_ot_get_p 112 10.4 0.001 0.001 65.486 65.764
ot_mini 105 10.6 0.001 0.002 63.550 63.693
qs_ot_p2m_diag 40 11.0 0.020 0.030 53.330 53.424
cp_dbcsr_syevd 40 12.0 0.002 0.002 49.651 49.653
mp_waitall_1 488190 16.1 39.254 48.774 39.254 48.774
multiply_cannon_multrec 69360 15.2 29.474 34.297 39.979 45.075
cp_fm_syevd 40 13.0 0.000 0.000 43.584 43.715
qs_ot_get_derivative 55 11.6 0.001 0.003 41.619 41.792
cp_fm_redistribute_end 40 14.0 19.103 38.091 19.111 38.096
cp_fm_syevd_base 40 14.0 18.968 37.963 18.968 37.963
multiply_cannon_metrocomm3 69360 15.2 0.202 0.216 26.996 37.799
init_scf_loop 7 6.6 0.000 0.005 35.407 35.410
rebuild_ks_matrix 110 8.4 0.000 0.000 32.408 32.587
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.024 32.407 32.586
multiply_cannon_sync_h2d 69360 15.2 28.802 32.355 28.802 32.355
qs_ks_update_qs_env 112 7.6 0.001 0.001 29.796 29.954
prepare_preconditioner 7 7.6 0.000 0.000 29.856 29.892
make_preconditioner 7 8.6 0.000 0.002 29.856 29.892
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.167 23.375
apply_single 62 13.6 0.000 0.000 23.167 23.375
qs_rho_update_rho_low 110 7.6 0.001 0.001 22.890 23.268
calculate_rho_elec 110 8.6 0.030 0.033 22.889 23.267
ot_new_cg_direction 55 11.6 0.001 0.003 21.186 21.188
make_full_inverse_cholesky 7 9.6 0.000 0.000 20.795 20.850
density_rs2pw 110 9.6 0.005 0.007 16.678 17.329
qs_ot_get_orbitals 105 10.6 0.001 0.001 15.405 15.703
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 14.746 14.856
cp_fm_cholesky_invert 7 10.6 14.089 14.102 14.089 14.102
mp_sum_l 4764 12.2 12.901 13.635 12.901 13.635
transfer_rs2pw 445 10.6 0.007 0.008 12.796 13.547
pw_transfer 1645 12.4 0.080 0.105 13.052 13.340
fft_wrap_pw1pw2 1425 13.5 0.012 0.016 12.912 13.206
init_scf_run 5 5.8 0.000 0.001 13.189 13.190
scf_env_initial_rho_setup 5 6.8 0.002 0.003 13.189 13.190
calculate_dm_sparse 110 9.5 0.000 0.001 11.894 12.101
dbcsr_mm_accdrv_process 154766 15.8 6.222 6.415 10.375 11.494
fft_wrap_pw1pw2_240 915 15.0 1.139 1.230 11.069 11.321
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 11.181 11.275
sum_up_and_integrate 60 10.3 0.001 0.003 11.212 11.226
integrate_v_rspace 60 11.3 0.002 0.002 11.195 11.210
qs_vxc_create 110 10.4 0.002 0.005 11.020 11.074
check_diag 80 13.5 8.706 8.935 10.840 10.967
multiply_cannon_metrocomm1 69360 15.2 0.096 0.103 5.252 9.766
fft3d_pb 915 16.0 2.383 2.639 9.273 9.617
make_m2s 2890 13.2 0.078 0.084 8.458 9.027
make_images 2890 14.2 0.239 0.259 8.352 8.920
make_full_single_inverse 7 9.6 0.001 0.001 8.732 8.769
acc_transpose_blocks 69360 15.2 0.351 0.375 8.058 8.614
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 8.134 8.151
xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.668 7.930
calculate_first_density_matrix 1 7.0 0.000 0.004 7.659 7.672
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.583 7.657
xc_vxc_pw_create 60 11.3 0.039 0.052 7.373 7.428
potential_pw2rs 60 12.3 0.003 0.003 7.147 7.221
transfer_rs2pw_30 110 11.6 1.267 1.321 6.491 7.084
mp_sendrecv_dv 168740 12.6 6.772 6.985 6.772 6.985
xc_pw_derive 510 13.4 0.005 0.006 6.701 6.771
mp_alltoall_z22v 2340 17.7 6.384 6.758 6.384 6.758
cp_fm_cholesky_decompose 14 10.2 6.119 6.128 6.119 6.128
transfer_pw2rs 245 13.2 0.003 0.004 5.910 5.982
acc_transpose_blocks_kernels 69360 16.2 0.853 0.891 5.302 5.759
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=274.957000, 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: 164be73c51fd9cb7dc5314b3417fa4c35b0a34c7
Summary: empty
Status: OK