=== This is the CP2K Performance-Test ===
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GIT Revision: 14576fcd0de922a1947a6e9f68f87a45f7ee4c54
################# 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/01
job id: 49961626
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/02
job id: 49961627
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/03
job id: 49961628
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/04
job id: 49961629
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/05
job id: 49961630
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/06
job id: 49961631
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/07
job id: 49961632
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/08
job id: 49961633
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/09
job id: 49961634
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/10
job id: 49961635
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/11
job id: 49961636
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/12
job id: 49961637
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/13
job id: 49961638
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/14
job id: 49961639
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/15
job id: 49961640
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/16
job id: 49961642
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/17
job id: 49961643
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/18
job id: 49961644
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/19
job id: 49961645
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/20
job id: 49961646
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/21
job id: 49961647
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/22
job id: 49961649
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/23
job id: 49961651
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/24
job id: 49961652
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/25
job id: 49961653
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/26
job id: 49961654
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/27
job id: 49961656
--- 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.019 0.034 134.301 134.302
farming_run 1 2.0 133.789 133.789 134.270 134.273
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.491218E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.027 115.160 115.160
qs_energies 1 2.0 0.000 0.000 114.957 114.961
mp2_main 1 3.0 0.000 0.000 112.742 112.745
mp2_gpw_main 1 4.0 0.027 0.034 111.585 111.588
mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.296 92.801
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.627 55.134
mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.031 46.219
get_2c_integrals 1 6.0 0.008 0.009 36.901 37.497
integrate_v_rspace 273 8.0 0.438 0.454 24.604 29.603
pw_transfer 6555 10.6 0.377 0.398 26.887 27.344
fft_wrap_pw1pw2 5465 11.4 0.044 0.048 25.474 26.031
grid_integrate_task_list 273 9.0 20.512 25.976 20.512 25.976
fft_wrap_pw1pw2_100 2178 12.4 1.149 1.306 23.030 23.540
rpa_ri_compute_en 1 5.0 0.019 0.023 19.182 19.357
compute_2c_integrals 1 7.0 0.002 0.002 19.324 19.326
compute_2c_integrals_loop_lm 1 8.0 0.001 0.003 18.725 19.041
mp2_eri_2c_integrate_gpw 1 9.0 2.369 2.427 18.724 19.040
cp_fm_cholesky_decompose 12 8.2 17.611 18.215 17.611 18.215
cholesky_decomp 1 7.0 0.000 0.000 16.428 17.043
fft3d_s 5443 13.4 16.160 16.367 16.182 16.389
ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.312 10.767 15.312
calculate_wavefunction 272 8.0 5.430 5.562 12.333 13.029
rpa_num_int 1 6.0 0.000 0.006 10.753 10.763
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.705 10.740
calc_mat_Q 8 8.0 0.000 0.000 9.486 9.588
contract_S_to_Q 8 9.0 0.000 0.000 8.909 9.009
calc_potential_gpw 544 9.5 0.005 0.006 8.255 8.694
parallel_gemm_fm 14 9.1 0.000 0.000 8.492 8.617
parallel_gemm_fm_cosma 14 10.1 8.492 8.617 8.492 8.617
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.148 8.385
potential_pw2rs 545 10.0 0.107 0.109 7.542 8.127
create_integ_mat 1 6.0 0.014 0.029 7.830 7.840
collocate_single_gaussian 272 10.0 0.039 0.041 7.401 7.574
array2fm 1 7.0 0.000 0.000 6.752 7.256
pw_scatter_s 2720 13.7 4.319 4.399 4.319 4.399
pw_gather_s 2722 13.2 3.433 3.732 3.433 3.732
array2fm_buffer_send 1 8.0 3.001 3.159 3.001 3.159
pw_poisson_solve 545 10.5 1.129 1.183 2.247 2.461
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.588241, 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/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 0.037 0.042 423.996 423.998
farming_run 1 2.0 423.256 423.261 423.931 423.933
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788821 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.236742E+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 23204152.
MP_SendRecv 2876 2171486.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.034 218.118 218.119
qs_energies 1 2.0 0.000 0.000 217.873 217.881
scf_env_do_scf 1 3.0 0.000 0.000 115.336 115.337
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.227 114.235
rebuild_ks_matrix 4 6.0 0.000 0.000 114.225 114.233
qs_ks_build_kohn_sham_matrix 4 7.0 0.058 0.066 114.225 114.233
hfx_ks_matrix 4 8.0 0.001 0.001 113.826 113.831
integrate_four_center 4 9.0 0.154 0.465 113.826 113.830
integrate_four_center_main 4 10.0 0.133 0.541 101.704 105.624
integrate_four_center_bin 268 11.0 101.572 105.581 101.572 105.581
mp2_main 1 3.0 0.000 0.000 102.228 102.236
mp2_gpw_main 1 4.0 0.047 0.072 101.218 101.228
init_scf_loop 1 4.0 0.000 0.000 97.381 97.382
mp2_ri_gpw_compute_in 1 5.0 0.064 0.065 74.074 75.075
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.775 54.774
mp2_eri_3c_integrate_gpw 91 7.0 0.143 0.157 41.348 46.474
integrate_v_rspace 95 8.0 0.395 0.567 27.871 32.826
pw_transfer 2240 10.6 0.145 0.169 29.497 29.967
fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.498 28.978
mp2_ri_gpw_compute_en 1 5.0 0.056 0.064 26.993 28.531
grid_integrate_task_list 95 9.0 23.244 28.404 23.244 28.404
ao_to_mo_and_store_B_mult_1 91 7.0 10.753 27.818 10.753 27.818
fft_wrap_pw1pw2_100 730 12.4 1.276 1.452 26.239 26.753
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.838 1.893 25.331 25.341
get_2c_integrals 1 6.0 0.000 0.000 20.138 20.233
compute_2c_integrals 1 7.0 0.002 0.003 19.106 19.112
compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.633 18.945
mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.890 18.632 18.945
fft3d_s 1823 13.4 18.480 18.886 18.494 18.899
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.953 17.953
calculate_wavefunction 91 8.0 2.015 2.050 9.616 9.839
mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.591 8.727 9.139
potential_pw2rs 186 10.0 0.033 0.035 8.429 9.086
mp2_ri_gpw_compute_en_comm 22 7.0 0.493 0.519 8.371 8.887
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.158 8.611
local_gemm 172 8.0 8.170 8.574 8.170 8.574
mp_sync 37 10.5 4.145 8.235 4.145 8.235
calc_potential_gpw 182 9.5 0.002 0.002 7.945 8.140
collocate_single_gaussian 91 10.0 0.017 0.020 7.747 8.022
mp_sendrecv_dm3 2068 8.0 6.425 6.946 6.425 6.946
integrate_four_center_load 4 10.0 0.000 0.000 6.760 6.764
hfx_load_balance 1 11.0 0.000 0.000 6.760 6.764
mp2_ri_gpw_compute_en_ener 172 7.0 6.351 6.420 6.351 6.420
pw_gather_s 912 13.2 4.462 5.043 4.462 5.043
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.208584, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 452.214784E+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 1129132.
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 0.010 0.032 54.453 54.458
qs_mol_dyn_low 1 2.0 0.005 0.006 54.234 54.243
qs_forces 11 3.9 0.005 0.010 54.110 54.112
qs_energies 11 4.9 0.002 0.002 52.583 52.604
scf_env_do_scf 11 5.9 0.000 0.001 46.327 46.327
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.160 44.160
qs_scf_new_mos 108 7.5 0.000 0.001 33.965 34.282
qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.964 34.281
dbcsr_multiply_generic 2286 12.5 0.093 0.098 33.787 34.163
ot_scf_mini 108 9.5 0.002 0.002 32.318 32.526
multiply_cannon 2286 13.5 0.189 0.197 26.361 27.782
multiply_cannon_loop 2286 14.5 1.821 1.919 25.640 27.072
velocity_verlet 10 3.0 0.002 0.002 26.799 26.801
ot_mini 108 10.5 0.001 0.001 19.249 19.501
qs_ot_get_derivative 108 11.5 0.001 0.001 16.209 16.400
mp_waitall_1 245248 16.5 8.417 14.369 8.417 14.369
multiply_cannon_metrocomm3 54864 15.5 0.072 0.079 5.976 12.590
multiply_cannon_multrec 54864 15.5 3.655 5.681 7.755 11.133
qs_ot_get_p 119 10.4 0.001 0.001 8.400 8.703
rebuild_ks_matrix 119 8.3 0.000 0.000 7.886 8.045
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.886 8.045
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.927 7.060
mp_sum_l 7287 12.8 5.341 7.034 5.341 7.034
multiply_cannon_sync_h2d 54864 15.5 5.191 6.280 5.191 6.280
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.865 6.275
dbcsr_mm_accdrv_process 76910 16.1 1.835 2.869 4.013 5.692
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.367 5.399
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.040 5.139
init_scf_run 11 5.9 0.000 0.001 4.959 4.959
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.959 4.959
cp_dbcsr_syevd 50 12.0 0.002 0.003 4.512 4.512
sum_up_and_integrate 119 10.3 0.001 0.001 4.487 4.494
integrate_v_rspace 119 11.3 0.002 0.002 4.476 4.484
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.235 4.376
calculate_rho_elec 119 8.7 0.011 0.017 4.234 4.376
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.315 4.315
cp_fm_redistribute_end 50 14.0 2.203 4.288 2.210 4.291
cp_fm_diag_elpa_base 50 14.0 2.075 4.173 2.079 4.183
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.974 3.174
apply_single 119 13.6 0.000 0.000 2.973 3.173
calculate_dm_sparse 119 9.5 0.000 0.000 2.961 3.128
acc_transpose_blocks 54864 15.5 0.229 0.257 2.274 2.814
ot_diis_step 108 11.5 0.006 0.006 2.782 2.782
jit_kernel_multiply 13 15.8 2.115 2.754 2.115 2.754
calculate_first_density_matrix 1 7.0 0.000 0.001 2.728 2.735
multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 1.711 2.658
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.456 2.507
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.365 2.367
density_rs2pw 119 9.7 0.004 0.004 2.171 2.316
init_scf_loop 11 6.9 0.000 0.001 2.149 2.150
wfi_extrapolate 11 7.9 0.001 0.001 2.146 2.146
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.070 2.136
grid_integrate_task_list 119 12.3 2.021 2.111 2.021 2.111
mp_sum_d 4135 12.0 1.327 1.926 1.327 1.926
potential_pw2rs 119 12.3 0.004 0.004 1.856 1.866
make_m2s 4572 13.5 0.053 0.055 1.776 1.822
make_images 4572 14.5 0.133 0.139 1.694 1.739
pw_transfer 1439 11.6 0.052 0.056 1.654 1.724
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.578 1.651
mp_alltoall_d11v 2130 13.8 1.412 1.572 1.412 1.572
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.492 1.529
transfer_rs2pw 487 10.6 0.005 0.006 1.384 1.493
acc_transpose_blocks_sync 164592 16.5 1.205 1.435 1.205 1.435
grid_collocate_task_list 119 9.7 1.355 1.417 1.355 1.417
mp_waitany 12084 13.8 1.257 1.413 1.257 1.413
transfer_pw2rs 487 13.2 0.006 0.006 1.369 1.379
fft3d_ps 1201 14.6 0.368 0.472 1.291 1.360
fft_wrap_pw1pw2_140 487 13.2 0.142 0.156 1.218 1.292
dbcsr_dot_sd 1205 11.9 0.048 0.059 0.743 1.128
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.458000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.454545, yerr=0.782030
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 489.324544E+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 1413743.
MP_SendRecv 16779 37093.
MP_ISendRecv 16779 37093.
MP_Wait 23539
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.030 39.858 39.859
qs_mol_dyn_low 1 2.0 0.021 0.027 39.628 39.636
qs_forces 11 3.9 0.007 0.010 39.229 39.247
qs_energies 11 4.9 0.002 0.003 37.556 37.583
scf_env_do_scf 11 5.9 0.000 0.001 32.069 32.069
scf_env_do_scf_inner_loop 108 6.5 0.002 0.008 29.607 29.608
dbcsr_multiply_generic 2286 12.5 0.101 0.104 22.462 22.829
qs_scf_new_mos 108 7.5 0.001 0.001 20.836 21.063
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.836 21.062
ot_scf_mini 108 9.5 0.002 0.003 19.907 20.070
velocity_verlet 10 3.0 0.001 0.002 18.854 18.862
multiply_cannon 2286 13.5 0.211 0.223 17.137 18.538
multiply_cannon_loop 2286 14.5 1.190 1.250 15.939 17.420
ot_mini 108 10.5 0.001 0.001 12.279 12.508
mp_waitall_1 200699 16.5 5.624 10.827 5.624 10.827
qs_ot_get_derivative 108 11.5 0.001 0.001 9.919 10.081
multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.059 9.461
multiply_cannon_multrec 27432 15.5 1.838 4.262 6.376 9.348
rebuild_ks_matrix 119 8.3 0.000 0.000 6.831 6.975
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.830 6.975
dbcsr_mm_accdrv_process 47894 16.0 3.629 5.822 4.458 6.680
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.019 6.149
qs_ot_get_p 119 10.4 0.001 0.001 4.691 4.903
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.732 4.631
init_scf_run 11 5.9 0.000 0.001 4.270 4.271
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.270 4.270
mp_sum_l 7287 12.8 2.104 4.092 2.104 4.092
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.054 4.039
apply_single 119 13.6 0.000 0.000 3.054 4.039
sum_up_and_integrate 119 10.3 0.001 0.002 3.752 3.759
integrate_v_rspace 119 11.3 0.002 0.003 3.737 3.744
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.705 3.739
calculate_rho_elec 119 8.7 0.021 0.024 3.705 3.739
make_m2s 4572 13.5 0.051 0.053 2.772 3.102
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.015 3.034
make_images 4572 14.5 0.211 0.262 2.684 3.017
calculate_first_density_matrix 1 7.0 0.000 0.001 2.729 2.731
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.567 2.568
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.358 2.442
init_scf_loop 11 6.9 0.000 0.001 2.438 2.438
ot_diis_step 108 11.5 0.011 0.011 2.313 2.314
calculate_dm_sparse 119 9.5 0.000 0.001 2.188 2.264
multiply_cannon_sync_h2d 27432 15.5 1.678 2.251 1.678 2.251
jit_kernel_multiply 11 16.4 0.771 2.250 0.771 2.250
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.244 2.244
cp_fm_redistribute_end 50 14.0 1.138 2.219 1.141 2.222
cp_fm_diag_elpa_base 50 14.0 1.049 2.131 1.077 2.171
density_rs2pw 119 9.7 0.004 0.004 1.993 2.081
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.054 2.057
acc_transpose_blocks 27432 15.5 0.113 0.119 1.659 2.028
grid_integrate_task_list 119 12.3 1.841 1.939 1.841 1.939
pw_transfer 1439 11.6 0.065 0.070 1.882 1.915
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.852 1.893
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.790 1.826
make_images_data 4572 15.5 0.047 0.053 1.300 1.685
prepare_preconditioner 11 7.9 0.000 0.000 1.545 1.569
make_preconditioner 11 8.9 0.000 0.000 1.545 1.569
hybrid_alltoall_any 4725 16.4 0.053 0.116 1.148 1.534
potential_pw2rs 119 12.3 0.006 0.007 1.498 1.505
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.443 1.502
wfi_extrapolate 11 7.9 0.001 0.001 1.478 1.478
fft3d_ps 1201 14.6 0.519 0.574 1.426 1.453
fft_wrap_pw1pw2_140 487 13.2 0.159 0.168 1.415 1.449
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.371 1.381
grid_collocate_task_list 119 9.7 1.289 1.345 1.289 1.345
mp_alltoall_d11v 2130 13.8 1.238 1.337 1.238 1.337
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.218 1.263
transfer_rs2pw 487 10.6 0.005 0.005 1.155 1.259
mp_allgather_i34 2286 14.5 0.606 1.030 0.606 1.030
mp_sum_d 4135 12.0 0.542 1.017 0.542 1.017
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.944 0.967
transfer_pw2rs 487 13.2 0.004 0.006 0.950 0.958
acc_transpose_blocks_kernels 27432 16.5 0.188 0.276 0.700 0.948
acc_transpose_blocks_sync 82296 16.5 0.820 0.945 0.820 0.945
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.870 0.884
make_images_sizes 4572 15.5 0.005 0.005 0.590 0.869
mp_alltoall_i44 4572 16.5 0.585 0.864 0.585 0.864
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.859000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.818182, yerr=1.336085
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 523.264000E+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 0.008 0.028 33.062 33.064
qs_mol_dyn_low 1 2.0 0.003 0.003 32.857 32.865
qs_forces 11 3.9 0.002 0.003 32.796 32.796
qs_energies 11 4.9 0.002 0.002 31.235 31.238
scf_env_do_scf 11 5.9 0.000 0.001 26.537 26.537
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 23.994 23.994
dbcsr_multiply_generic 2286 12.5 0.096 0.097 17.519 17.577
qs_scf_new_mos 108 7.5 0.001 0.001 16.106 16.121
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.105 16.120
velocity_verlet 10 3.0 0.001 0.002 15.592 15.593
ot_scf_mini 108 9.5 0.002 0.002 15.331 15.340
multiply_cannon 2286 13.5 0.194 0.198 13.962 14.616
multiply_cannon_loop 2286 14.5 0.856 0.916 13.154 13.822
ot_mini 108 10.5 0.001 0.001 9.523 9.533
qs_ot_get_derivative 108 11.5 0.001 0.001 8.013 8.023
multiply_cannon_multrec 18288 15.5 1.875 2.828 7.012 7.259
rebuild_ks_matrix 119 8.3 0.000 0.000 6.091 6.109
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.091 6.109
dbcsr_mm_accdrv_process 38222 16.0 4.941 5.793 5.044 5.860
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.363 5.380
mp_waitall_1 158411 16.6 2.972 4.114 2.972 4.114
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.145 3.791
sum_up_and_integrate 119 10.3 0.001 0.001 3.650 3.654
integrate_v_rspace 119 11.3 0.002 0.003 3.637 3.643
qs_ot_get_p 119 10.4 0.001 0.001 3.512 3.531
init_scf_run 11 5.9 0.000 0.001 3.527 3.527
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.527 3.527
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.395 3.399
calculate_rho_elec 119 8.7 0.031 0.032 3.394 3.398
multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.589 2.598
init_scf_loop 11 6.9 0.000 0.001 2.524 2.526
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.070 2.411
apply_single 119 13.6 0.000 0.000 2.070 2.411
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.315 2.323
calculate_first_density_matrix 1 7.0 0.000 0.000 2.261 2.262
make_m2s 4572 13.5 0.043 0.045 2.026 2.178
make_images 4572 14.5 0.194 0.211 1.942 2.092
density_rs2pw 119 9.7 0.004 0.004 1.939 2.064
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.998 1.999
grid_integrate_task_list 119 12.3 1.810 1.936 1.810 1.936
pw_transfer 1439 11.6 0.066 0.069 1.920 1.928
calculate_dm_sparse 119 9.5 0.000 0.001 1.877 1.887
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.827 1.837
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.760 1.766
acc_transpose_blocks 18288 15.5 0.080 0.083 1.637 1.762
prepare_preconditioner 11 7.9 0.000 0.000 1.759 1.762
make_preconditioner 11 8.9 0.000 0.000 1.759 1.762
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.728 1.749
cp_fm_diag_elpa_base 50 14.0 1.705 1.731 1.727 1.747
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.721 1.723
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.617 1.700
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.548 1.554
ot_diis_step 108 11.5 0.011 0.011 1.494 1.494
mp_sum_l 7287 12.8 1.141 1.465 1.141 1.465
fft_wrap_pw1pw2_140 487 13.2 0.212 0.220 1.436 1.447
potential_pw2rs 119 12.3 0.007 0.009 1.420 1.423
fft3d_ps 1201 14.6 0.528 0.544 1.395 1.403
grid_collocate_task_list 119 9.7 1.231 1.304 1.231 1.304
wfi_extrapolate 11 7.9 0.001 0.001 1.211 1.211
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.204 1.208
transfer_rs2pw 487 10.6 0.005 0.005 1.038 1.166
multiply_cannon_sync_h2d 18288 15.5 1.051 1.161 1.051 1.161
make_images_data 4572 15.5 0.047 0.052 0.871 1.063
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.976 0.994
hybrid_alltoall_any 4725 16.4 0.058 0.115 0.751 0.983
jit_kernel_multiply 5 15.9 0.044 0.970 0.044 0.970
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.933 0.933
mp_alltoall_d11v 2130 13.8 0.743 0.870 0.743 0.870
acc_transpose_blocks_sync 54864 16.5 0.737 0.870 0.737 0.870
transfer_pw2rs 487 13.2 0.004 0.004 0.867 0.870
acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.800 0.824
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.798 0.800
mp_alltoall_z22v 1201 16.6 0.707 0.774 0.707 0.774
multiply_cannon_metrocomm1 18288 15.5 0.030 0.031 0.486 0.758
cp_fm_cholesky_invert 11 10.9 0.750 0.755 0.750 0.755
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.670 0.732
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.064000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=498.545455, yerr=2.387986
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 557.858816E+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 0.029 37.914 37.915
qs_mol_dyn_low 1 2.0 0.003 0.004 37.738 37.746
qs_forces 11 3.9 0.003 0.004 37.633 37.633
qs_energies 11 4.9 0.002 0.003 35.879 35.885
scf_env_do_scf 11 5.9 0.000 0.001 30.770 30.771
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 27.176 27.176
dbcsr_multiply_generic 2286 12.5 0.099 0.102 20.395 20.491
velocity_verlet 10 3.0 0.002 0.002 19.196 19.200
qs_scf_new_mos 108 7.5 0.001 0.001 18.742 18.794
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.741 18.793
ot_scf_mini 108 9.5 0.002 0.003 17.687 17.738
multiply_cannon 2286 13.5 0.219 0.226 16.413 16.868
multiply_cannon_loop 2286 14.5 1.533 1.603 15.389 15.793
ot_mini 108 10.5 0.001 0.001 10.809 10.873
multiply_cannon_multrec 27432 15.5 2.532 3.207 9.120 9.411
qs_ot_get_derivative 108 11.5 0.001 0.001 8.898 8.947
dbcsr_mm_accdrv_process 47916 15.9 5.849 7.548 6.485 7.951
rebuild_ks_matrix 119 8.3 0.000 0.000 6.522 6.567
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.521 6.567
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.763 5.803
qs_ot_get_p 119 10.4 0.001 0.001 3.970 4.047
init_scf_run 11 5.9 0.000 0.001 3.730 3.731
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.730 3.730
sum_up_and_integrate 119 10.3 0.001 0.001 3.671 3.678
integrate_v_rspace 119 11.3 0.002 0.003 3.659 3.667
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.591 3.624
calculate_rho_elec 119 8.7 0.040 0.046 3.591 3.624
init_scf_loop 11 6.9 0.000 0.001 3.571 3.572
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.177 3.566
mp_waitall_1 137007 16.6 2.133 2.834 2.133 2.834
prepare_preconditioner 11 7.9 0.000 0.000 2.725 2.733
make_preconditioner 11 8.9 0.000 0.000 2.725 2.733
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.321 2.650
make_m2s 4572 13.5 0.054 0.056 2.500 2.639
make_images 4572 14.5 0.278 0.340 2.393 2.529
acc_transpose_blocks 27432 15.5 0.121 0.127 2.405 2.505
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.426 2.453
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.438 2.448
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.139 2.262
apply_single 119 13.6 0.000 0.000 2.139 2.262
calculate_first_density_matrix 1 7.0 0.000 0.001 2.246 2.249
calculate_dm_sparse 119 9.5 0.000 0.000 2.170 2.216
density_rs2pw 119 9.7 0.004 0.004 2.019 2.100
pw_transfer 1439 11.6 0.065 0.069 2.056 2.092
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.009 2.010
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.963 2.002
grid_integrate_task_list 119 12.3 1.823 1.895 1.823 1.895
ot_diis_step 108 11.5 0.012 0.012 1.867 1.867
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.833 1.835
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.709 1.722
cp_fm_diag_elpa_base 50 14.0 1.674 1.690 1.707 1.720
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.641 1.653
fft_wrap_pw1pw2_140 487 13.2 0.245 0.260 1.566 1.608
acc_transpose_blocks_sync 82296 16.5 1.434 1.529 1.434 1.529
fft3d_ps 1201 14.6 0.556 0.607 1.483 1.507
potential_pw2rs 119 12.3 0.009 0.009 1.457 1.464
multiply_cannon_metrocomm3 27432 15.5 0.040 0.041 0.832 1.455
jit_kernel_multiply 8 16.2 0.571 1.447 0.571 1.447
wfi_extrapolate 11 7.9 0.001 0.001 1.429 1.429
mp_sum_l 7287 12.8 1.056 1.389 1.056 1.389
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.327 1.342
grid_collocate_task_list 119 9.7 1.249 1.319 1.249 1.319
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.248 1.260
cp_fm_upper_to_full 72 14.2 0.824 1.172 0.824 1.172
transfer_rs2pw 487 10.6 0.004 0.005 1.049 1.133
dbcsr_complete_redistribute 329 12.2 0.118 0.149 0.835 1.116
make_images_data 4572 15.5 0.047 0.052 0.962 1.107
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.099 1.100
hybrid_alltoall_any 4725 16.4 0.065 0.154 0.828 1.018
mp_alltoall_d11v 2130 13.8 0.848 0.929 0.848 0.929
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.609 0.883
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.874
transfer_pw2rs 487 13.2 0.004 0.004 0.865 0.870
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.849 0.853
cp_fm_cholesky_invert 11 10.9 0.836 0.839 0.836 0.839
mp_alltoall_z22v 1201 16.6 0.808 0.834 0.808 0.834
acc_transpose_blocks_kernels 27432 16.5 0.271 0.278 0.821 0.834
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.915000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.272727, yerr=3.518546
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/07/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 117.977176E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 1384136 0.0% 0.0% 100.0%
average stack size 0.0 0.0 106.2
marketing flops 2.107587E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 615.800832E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63488.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.027 29.674 29.675
qs_mol_dyn_low 1 2.0 0.003 0.004 29.494 29.502
qs_forces 11 3.9 0.002 0.003 29.418 29.420
qs_energies 11 4.9 0.004 0.004 27.707 27.709
scf_env_do_scf 11 5.9 0.000 0.001 22.963 22.963
scf_env_do_scf_inner_loop 108 6.5 0.004 0.010 20.310 20.311
velocity_verlet 10 3.0 0.002 0.002 15.292 15.295
dbcsr_multiply_generic 2286 12.5 0.094 0.098 13.475 13.551
qs_scf_new_mos 108 7.5 0.001 0.001 12.470 12.501
qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.470 12.500
ot_scf_mini 108 9.5 0.002 0.002 11.726 11.758
multiply_cannon 2286 13.5 0.224 0.230 10.622 11.129
multiply_cannon_loop 2286 14.5 0.646 0.672 9.662 9.860
ot_mini 108 10.5 0.001 0.001 6.694 6.733
multiply_cannon_multrec 9144 15.5 1.722 1.907 6.005 6.231
rebuild_ks_matrix 119 8.3 0.000 0.000 5.874 5.897
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 5.874 5.897
qs_ot_get_derivative 108 11.5 0.001 0.001 5.358 5.389
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.235 5.257
dbcsr_mm_accdrv_process 12550 15.8 3.371 3.787 4.173 4.246
sum_up_and_integrate 119 10.3 0.001 0.001 3.514 3.519
integrate_v_rspace 119 11.3 0.003 0.003 3.503 3.508
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.461 3.470
calculate_rho_elec 119 8.7 0.060 0.061 3.461 3.469
init_scf_run 11 5.9 0.000 0.001 3.281 3.281
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.281 3.281
qs_ot_get_p 119 10.4 0.001 0.001 3.090 3.137
init_scf_loop 11 6.9 0.001 0.001 2.631 2.632
make_m2s 4572 13.5 0.033 0.035 1.943 2.121
calculate_first_density_matrix 1 7.0 0.000 0.000 2.099 2.101
pw_transfer 1439 11.6 0.066 0.068 2.083 2.095
mp_waitall_1 115863 16.7 1.595 2.089 1.595 2.089
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.035 2.038
make_images 4572 14.5 0.272 0.304 1.855 2.031
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.989 2.002
grid_integrate_task_list 119 12.3 1.869 1.927 1.869 1.927
density_rs2pw 119 9.7 0.003 0.004 1.830 1.911
prepare_preconditioner 11 7.9 0.000 0.000 1.882 1.886
make_preconditioner 11 8.9 0.000 0.000 1.882 1.886
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.845 1.868
calculate_dm_sparse 119 9.5 0.000 0.000 1.811 1.835
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.766 1.794
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.776 1.776
fft_wrap_pw1pw2_140 487 13.2 0.322 0.331 1.617 1.632
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.517 1.518
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.485 1.499
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.463 1.471
cp_fm_diag_elpa_base 50 14.0 1.435 1.451 1.461 1.469
acc_transpose_blocks 9144 15.5 0.042 0.043 1.427 1.462
fft3d_ps 1201 14.6 0.561 0.575 1.403 1.417
grid_collocate_task_list 119 9.7 1.299 1.373 1.299 1.373
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.352 1.360
jit_kernel_multiply 8 15.5 0.762 1.338 0.762 1.338
ot_diis_step 108 11.5 0.013 0.013 1.319 1.320
potential_pw2rs 119 12.3 0.010 0.011 1.307 1.311
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.258 1.289
apply_single 119 13.6 0.000 0.000 1.258 1.289
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.230 1.231
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.170 1.175
wfi_extrapolate 11 7.9 0.001 0.001 1.123 1.123
hybrid_alltoall_any 4725 16.4 0.065 0.176 0.840 1.079
make_images_data 4572 15.5 0.042 0.046 0.845 1.061
cp_fm_cholesky_invert 11 10.9 0.994 0.997 0.994 0.997
mp_alltoall_d11v 2130 13.8 0.882 0.953 0.882 0.953
transfer_rs2pw 487 10.6 0.004 0.004 0.859 0.940
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.874 0.927
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.876 0.884
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.764 0.767
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 0.355 0.761
acc_transpose_blocks_sync 27432 16.5 0.727 0.759 0.727 0.759
mp_alltoall_z22v 1201 16.6 0.714 0.750 0.714 0.750
mp_allgather_i34 2286 14.5 0.275 0.727 0.275 0.727
qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.676 0.715
transfer_pw2rs 487 13.2 0.003 0.004 0.700 0.703
acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.643 0.648
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.675000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=586.090909, yerr=3.476010
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 767.389696E+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 0.011 0.032 44.679 44.680
qs_mol_dyn_low 1 2.0 0.003 0.003 44.477 44.485
qs_forces 11 3.9 0.002 0.003 43.970 43.970
qs_energies 11 4.9 0.002 0.002 41.945 41.950
scf_env_do_scf 11 5.9 0.001 0.001 36.114 36.115
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 28.007 28.010
velocity_verlet 10 3.0 0.002 0.006 25.433 25.494
dbcsr_multiply_generic 2286 12.5 0.102 0.105 19.716 19.976
qs_scf_new_mos 108 7.5 0.001 0.001 18.196 18.312
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.195 18.312
ot_scf_mini 108 9.5 0.002 0.002 16.989 17.108
multiply_cannon 2286 13.5 0.299 0.309 15.316 16.301
multiply_cannon_loop 2286 14.5 0.868 0.883 14.026 14.967
ot_mini 108 10.5 0.001 0.001 10.276 10.417
multiply_cannon_multrec 9144 15.5 3.354 4.663 8.790 8.956
qs_ot_get_derivative 108 11.5 0.001 0.001 8.049 8.162
init_scf_loop 11 6.9 0.001 0.001 8.078 8.082
rebuild_ks_matrix 119 8.3 0.000 0.001 7.364 7.547
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 7.364 7.547
prepare_preconditioner 11 7.9 0.000 0.000 7.086 7.105
make_preconditioner 11 8.9 0.000 0.000 7.086 7.105
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.607 6.979
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.633 6.798
dbcsr_mm_accdrv_process 12550 15.8 4.722 6.588 5.298 6.621
cp_fm_upper_to_full 72 14.2 3.194 4.616 3.194 4.616
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.260 4.266
calculate_rho_elec 119 8.7 0.118 0.121 4.259 4.265
sum_up_and_integrate 119 10.3 0.001 0.001 3.926 3.933
integrate_v_rspace 119 11.3 0.003 0.004 3.916 3.923
qs_ot_get_p 119 10.4 0.001 0.001 3.673 3.828
init_scf_run 11 5.9 0.000 0.001 3.760 3.760
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.760 3.760
mp_waitall_1 94719 16.7 2.760 3.677 2.760 3.677
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.923 3.320
dbcsr_complete_redistribute 329 12.2 0.286 0.293 2.059 2.906
make_m2s 4572 13.5 0.037 0.037 2.625 2.796
pw_transfer 1439 11.6 0.069 0.069 2.740 2.744
make_images 4572 14.5 0.355 0.389 2.505 2.676
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.641 2.647
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.303 2.582
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.743 2.582
apply_single 119 13.6 0.000 0.000 2.303 2.582
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.588 2.471
mp_alltoall_i22 627 13.8 1.511 2.351 1.511 2.351
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.474 2.304
calculate_dm_sparse 119 9.5 0.000 0.000 2.278 2.296
density_rs2pw 119 9.7 0.003 0.004 2.238 2.270
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.184 2.245
fft_wrap_pw1pw2_140 487 13.2 0.575 0.580 2.224 2.231
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.203 2.206
calculate_first_density_matrix 1 7.0 0.000 0.000 2.193 2.195
ot_diis_step 108 11.5 0.014 0.015 2.187 2.188
grid_integrate_task_list 119 12.3 2.114 2.150 2.114 2.150
mp_sum_l 7287 12.8 1.230 2.063 1.230 2.063
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.972 1.975
acc_transpose_blocks 9144 15.5 0.044 0.045 1.807 1.836
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.829 1.831
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.780 1.780
fft3d_ps 1201 14.6 0.594 0.607 1.737 1.740
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.643 1.645
grid_collocate_task_list 119 9.7 1.546 1.591 1.546 1.591
cp_fm_cholesky_invert 11 10.9 1.581 1.585 1.581 1.585
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.524 1.524
cp_fm_diag_elpa_base 50 14.0 1.370 1.424 1.522 1.523
hybrid_alltoall_any 4725 16.4 0.090 0.149 1.240 1.512
wfi_extrapolate 11 7.9 0.001 0.001 1.501 1.501
make_images_data 4572 15.5 0.046 0.049 1.200 1.427
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.369 1.394
potential_pw2rs 119 12.3 0.014 0.014 1.351 1.354
mp_alltoall_d11v 2130 13.8 1.285 1.323 1.285 1.323
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.239 1.248
acc_transpose_blocks_sync 27432 16.5 1.106 1.133 1.106 1.133
qs_env_update_s_mstruct 11 6.9 0.010 0.012 1.110 1.126
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.987 1.030
mp_alltoall_z22v 1201 16.6 1.006 1.024 1.006 1.024
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.949 0.965
qs_create_task_list 11 7.9 0.001 0.001 0.940 0.952
generate_qs_task_list 11 8.9 0.368 0.387 0.939 0.950
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.680000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=723.272727, yerr=12.106279
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/09/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 198.287135E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 8410880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 117.0
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 503.967744E+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 982542.
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 0.015 0.034 82.440 82.442
qs_mol_dyn_low 1 2.0 0.004 0.006 82.074 82.104
qs_forces 11 3.9 0.004 0.009 81.834 81.835
qs_energies 11 4.9 0.003 0.010 78.960 78.976
scf_env_do_scf 11 5.9 0.001 0.002 70.051 70.054
scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 64.461 64.463
dbcsr_multiply_generic 2055 12.4 0.106 0.109 51.108 51.463
qs_scf_new_mos 99 7.5 0.000 0.001 47.333 47.445
qs_scf_loop_do_ot 99 8.5 0.001 0.001 47.333 47.445
ot_scf_mini 99 9.5 0.002 0.003 44.914 45.020
velocity_verlet 10 3.0 0.001 0.002 43.786 43.788
multiply_cannon 2055 13.4 0.186 0.191 42.517 43.281
multiply_cannon_loop 2055 14.4 1.780 1.820 41.562 42.345
ot_mini 99 10.5 0.001 0.001 26.687 26.796
qs_ot_get_derivative 99 11.5 0.001 0.001 19.818 19.941
multiply_cannon_multrec 49320 15.4 11.396 12.153 17.349 18.003
rebuild_ks_matrix 110 8.3 0.000 0.000 14.601 14.730
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.015 14.601 14.730
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.794 12.909
mp_waitall_1 220248 16.4 10.832 11.639 10.832 11.639
multiply_cannon_sync_h2d 49320 15.4 9.627 10.339 9.627 10.339
qs_ot_get_p 110 10.4 0.001 0.001 9.701 9.818
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.703 8.236
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.268 7.850
apply_single 110 13.6 0.000 0.000 7.268 7.849
multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.474 7.320
sum_up_and_integrate 110 10.3 0.002 0.003 7.064 7.081
integrate_v_rspace 110 11.3 0.003 0.003 7.039 7.062
init_scf_run 11 5.9 0.000 0.001 6.807 6.807
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.806 6.807
ot_diis_step 99 11.5 0.005 0.006 6.633 6.633
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.348 6.501
calculate_rho_elec 110 8.6 0.021 0.025 6.348 6.501
qs_ot_p2m_diag 48 11.0 0.013 0.019 6.428 6.443
dbcsr_mm_accdrv_process 87628 16.1 3.010 3.129 5.822 6.124
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.619 5.619
init_scf_loop 11 6.9 0.001 0.004 5.561 5.564
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.321 5.379
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.054 5.074
cp_fm_diag_elpa_base 48 14.0 5.041 5.062 5.052 5.073
mp_sum_l 6594 12.7 4.150 5.069 4.150 5.069
wfi_extrapolate 11 7.9 0.001 0.001 4.104 4.104
make_m2s 4110 13.4 0.060 0.065 3.987 4.089
make_images 4110 14.4 0.176 0.189 3.892 3.997
calculate_dm_sparse 110 9.5 0.001 0.001 3.785 3.907
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.552 3.556
multiply_cannon_metrocomm1 49320 15.4 0.066 0.069 2.470 3.515
density_rs2pw 110 9.6 0.004 0.004 3.341 3.503
grid_integrate_task_list 110 12.3 3.259 3.424 3.259 3.424
prepare_preconditioner 11 7.9 0.000 0.001 3.359 3.377
make_preconditioner 11 8.9 0.000 0.002 3.359 3.377
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.232 3.278
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.207 3.251
pw_transfer 1331 11.6 0.055 0.068 3.112 3.187
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.135 3.177
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.023 3.100
fft_wrap_pw1pw2_140 451 13.1 0.391 0.430 2.572 2.657
potential_pw2rs 110 12.3 0.005 0.006 2.624 2.640
acc_transpose_blocks 49320 15.4 0.212 0.220 2.554 2.627
calculate_first_density_matrix 1 7.0 0.001 0.004 2.599 2.601
mp_alltoall_d11v 2046 13.8 2.165 2.568 2.165 2.568
jit_kernel_multiply 13 15.9 2.536 2.549 2.536 2.549
fft3d_ps 1111 14.6 0.793 0.885 2.317 2.372
grid_collocate_task_list 110 9.6 2.161 2.282 2.161 2.282
mp_waitany 14300 13.8 1.872 2.051 1.872 2.051
transfer_rs2pw 451 10.6 0.005 0.006 1.900 2.041
mp_sum_d 3889 11.9 1.443 1.990 1.443 1.990
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.942 1.959
make_images_data 4110 15.4 0.043 0.047 1.813 1.954
hybrid_alltoall_any 4261 16.3 0.084 0.481 1.580 1.844
cp_fm_cholesky_invert 11 10.9 1.816 1.820 1.816 1.820
transfer_pw2rs 451 13.1 0.006 0.007 1.769 1.777
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.646 1.669
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=82.442000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.727273, yerr=3.106910
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 592.994304E+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 2226166.
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 0.013 0.036 68.886 68.891
qs_mol_dyn_low 1 2.0 0.004 0.004 68.578 68.590
qs_forces 11 3.9 0.003 0.003 68.503 68.504
qs_energies 11 4.9 0.003 0.011 65.178 65.180
scf_env_do_scf 11 5.9 0.001 0.002 56.668 56.672
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.094 49.094
dbcsr_multiply_generic 2055 12.4 0.115 0.119 37.850 38.028
velocity_verlet 10 3.0 0.002 0.002 36.022 36.024
qs_scf_new_mos 99 7.5 0.001 0.001 33.233 33.355
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.232 33.354
multiply_cannon 2055 13.4 0.225 0.245 31.231 32.237
ot_scf_mini 99 9.5 0.003 0.004 31.564 31.686
multiply_cannon_loop 2055 14.4 1.163 1.192 29.987 30.931
ot_mini 99 10.5 0.001 0.001 18.344 18.470
multiply_cannon_multrec 24660 15.4 6.978 8.859 14.014 16.015
rebuild_ks_matrix 110 8.3 0.000 0.000 13.542 13.658
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.542 13.658
qs_ot_get_derivative 99 11.5 0.001 0.001 12.566 12.688
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.907 12.012
mp_waitall_1 176588 16.5 7.496 9.997 7.496 9.997
multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.082 7.727
init_scf_loop 11 6.9 0.001 0.005 7.536 7.537
multiply_cannon_sync_h2d 24660 15.4 6.389 7.530 6.389 7.530
dbcsr_mm_accdrv_process 52282 16.1 5.464 6.292 6.865 7.210
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.448 7.098
apply_single 110 13.6 0.000 0.001 6.448 7.098
qs_ot_get_p 110 10.4 0.001 0.001 6.558 6.738
sum_up_and_integrate 110 10.3 0.002 0.003 6.393 6.406
integrate_v_rspace 110 11.3 0.002 0.003 6.365 6.382
init_scf_run 11 5.9 0.000 0.001 6.083 6.084
scf_env_initial_rho_setup 11 6.9 0.002 0.006 6.083 6.084
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.897 5.905
calculate_rho_elec 110 8.6 0.039 0.047 5.897 5.905
ot_diis_step 99 11.5 0.010 0.012 5.731 5.731
prepare_preconditioner 11 7.9 0.000 0.000 5.515 5.539
make_preconditioner 11 8.9 0.000 0.003 5.515 5.539
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.710 5.447
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.082 5.238
qs_ot_p2m_diag 48 11.0 0.028 0.044 4.662 4.682
make_m2s 4110 13.4 0.056 0.059 4.258 4.680
make_images 4110 14.4 0.411 0.470 4.149 4.568
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.186 4.186
pw_transfer 1331 11.6 0.066 0.074 3.557 3.695
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.596 3.610
cp_fm_diag_elpa_base 48 14.0 3.549 3.563 3.593 3.607
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.449 3.589
wfi_extrapolate 11 7.9 0.001 0.001 3.503 3.503
density_rs2pw 110 9.6 0.004 0.005 3.145 3.415
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.288 3.364
grid_integrate_task_list 110 12.3 3.159 3.329 3.159 3.329
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.230 3.231
fft_wrap_pw1pw2_140 451 13.1 0.460 0.476 2.943 3.081
calculate_dm_sparse 110 9.5 0.001 0.001 2.973 3.001
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.890 2.938
make_images_data 4110 15.4 0.048 0.053 2.303 2.736
fft3d_ps 1111 14.6 1.115 1.341 2.546 2.702
hybrid_alltoall_any 4261 16.3 0.106 0.459 1.967 2.700
cp_fm_cholesky_invert 11 10.9 2.580 2.587 2.580 2.587
calculate_first_density_matrix 1 7.0 0.001 0.006 2.481 2.484
mp_sum_l 6594 12.7 1.737 2.333 1.737 2.333
grid_collocate_task_list 110 9.6 2.166 2.292 2.166 2.292
potential_pw2rs 110 12.3 0.008 0.009 2.269 2.285
jit_kernel_multiply 11 16.3 1.040 2.074 1.040 2.074
acc_transpose_blocks 24660 15.4 0.115 0.118 1.975 2.006
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.963 1.985
mp_alltoall_d11v 2046 13.8 1.746 1.924 1.746 1.924
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.898 1.899
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.792 1.803
transfer_rs2pw 451 10.6 0.006 0.007 1.474 1.689
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.546 1.556
mp_allgather_i34 2055 14.4 0.551 1.548 0.551 1.548
multiply_cannon_metrocomm4 22605 15.4 0.079 0.083 0.776 1.527
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.383 1.488
mp_waitany 10164 13.8 1.217 1.432 1.217 1.432
dbcsr_complete_redistribute 325 12.2 0.243 0.307 1.146 1.413
mp_irecv_dv 57340 16.2 0.649 1.403 0.649 1.403
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.891000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.818182, yerr=7.196188
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 667.836416E+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 0.021 0.045 60.099 60.101
qs_mol_dyn_low 1 2.0 0.004 0.004 59.699 59.708
qs_forces 11 3.9 0.003 0.003 59.484 59.487
qs_energies 11 4.9 0.002 0.007 56.285 56.290
scf_env_do_scf 11 5.9 0.001 0.001 48.353 48.354
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.751 39.752
velocity_verlet 10 3.0 0.001 0.002 32.752 32.758
dbcsr_multiply_generic 2055 12.4 0.107 0.111 28.706 28.958
qs_scf_new_mos 99 7.5 0.001 0.001 25.101 25.201
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.100 25.200
ot_scf_mini 99 9.5 0.002 0.003 23.840 23.960
multiply_cannon 2055 13.4 0.214 0.224 22.511 23.669
multiply_cannon_loop 2055 14.4 0.814 0.838 21.365 22.325
ot_mini 99 10.5 0.001 0.001 13.690 13.811
rebuild_ks_matrix 110 8.3 0.000 0.000 12.123 12.284
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.123 12.284
multiply_cannon_multrec 16440 15.4 3.644 4.866 9.833 11.009
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.674 10.817
mp_waitall_1 139946 16.5 6.968 10.039 6.968 10.039
qs_ot_get_derivative 99 11.5 0.001 0.001 9.269 9.387
init_scf_loop 11 6.9 0.001 0.003 8.567 8.567
multiply_cannon_metrocomm3 16440 15.4 0.046 0.047 4.373 7.241
prepare_preconditioner 11 7.9 0.000 0.000 6.827 6.841
make_preconditioner 11 8.9 0.000 0.002 6.827 6.841
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.141 6.490
sum_up_and_integrate 110 10.3 0.001 0.002 6.291 6.306
integrate_v_rspace 110 11.3 0.003 0.004 6.265 6.280
dbcsr_mm_accdrv_process 34862 16.1 5.312 5.690 6.032 6.154
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.771 5.777
calculate_rho_elec 110 8.6 0.059 0.059 5.770 5.777
init_scf_run 11 5.9 0.000 0.001 5.490 5.490
scf_env_initial_rho_setup 11 6.9 0.001 0.003 5.489 5.490
qs_ot_get_p 110 10.4 0.001 0.001 5.318 5.488
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.849 5.386
apply_single 110 13.6 0.000 0.000 4.849 5.385
make_m2s 4110 13.4 0.049 0.051 4.185 4.534
make_images 4110 14.4 0.401 0.532 4.071 4.420
ot_diis_step 99 11.5 0.011 0.011 4.393 4.393
multiply_cannon_sync_h2d 16440 15.4 3.254 3.898 3.254 3.898
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.243 3.827
qs_ot_p2m_diag 48 11.0 0.041 0.044 3.683 3.686
pw_transfer 1331 11.6 0.066 0.073 3.580 3.588
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.472 3.481
grid_integrate_task_list 110 12.3 3.199 3.444 3.199 3.444
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.302 3.303
density_rs2pw 110 9.6 0.004 0.005 2.999 3.287
fft_wrap_pw1pw2_140 451 13.1 0.581 0.587 2.995 3.006
wfi_extrapolate 11 7.9 0.001 0.001 2.980 2.980
make_images_data 4110 15.4 0.045 0.050 2.340 2.791
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.767 2.779
cp_fm_diag_elpa_base 48 14.0 2.702 2.733 2.766 2.777
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.765 2.766
hybrid_alltoall_any 4261 16.3 0.109 0.386 2.096 2.710
cp_fm_cholesky_invert 11 10.9 2.682 2.688 2.682 2.688
calculate_dm_sparse 110 9.5 0.001 0.001 2.563 2.594
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.438 2.508
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.433 2.482
multiply_cannon_metrocomm4 14385 15.4 0.049 0.052 0.877 2.446
fft3d_ps 1111 14.6 1.091 1.101 2.412 2.424
calculate_first_density_matrix 1 7.0 0.001 0.004 2.418 2.421
grid_collocate_task_list 110 9.6 2.223 2.413 2.223 2.413
mp_irecv_dv 48980 15.7 0.802 2.309 0.802 2.309
mp_alltoall_d11v 2046 13.8 1.795 2.180 1.795 2.180
potential_pw2rs 110 12.3 0.011 0.012 2.125 2.129
mp_sum_l 6594 12.7 1.395 1.993 1.395 1.993
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.987 1.990
dbcsr_complete_redistribute 325 12.2 0.329 0.351 1.443 1.900
cp_fm_upper_to_full 70 14.2 1.409 1.783 1.409 1.783
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.659
acc_transpose_blocks 16440 15.4 0.077 0.080 1.581 1.620
cp_fm_cholesky_decompose 22 10.9 1.595 1.619 1.595 1.619
transfer_rs2pw 451 10.6 0.005 0.006 1.323 1.618
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.497 1.512
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.365 1.488
mp_allgather_i34 2055 14.4 0.458 1.456 0.458 1.456
mp_waitany 17072 13.8 1.175 1.445 1.175 1.445
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.981 1.432
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.301 1.315
rs_gather_matrices 110 12.3 0.138 0.151 0.889 1.290
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.101000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.090909, yerr=8.712108
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 744.792064E+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 0.024 0.044 66.893 66.895
qs_mol_dyn_low 1 2.0 0.084 0.097 66.333 66.343
qs_forces 11 3.9 0.066 0.074 66.174 66.188
qs_energies 11 4.9 0.002 0.002 62.714 62.723
scf_env_do_scf 11 5.9 0.000 0.001 54.402 54.405
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 42.592 42.593
velocity_verlet 10 3.0 0.002 0.002 37.608 37.611
dbcsr_multiply_generic 2055 12.4 0.113 0.120 30.875 31.140
qs_scf_new_mos 99 7.5 0.001 0.001 27.940 28.044
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.940 28.043
ot_scf_mini 99 9.5 0.002 0.003 26.248 26.340
multiply_cannon 2055 13.4 0.252 0.269 23.782 24.675
multiply_cannon_loop 2055 14.4 1.417 1.491 22.240 22.925
ot_mini 99 10.5 0.001 0.001 15.087 15.210
multiply_cannon_multrec 24660 15.4 4.085 6.706 12.989 14.153
rebuild_ks_matrix 110 8.3 0.000 0.000 11.974 12.081
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.973 12.081
init_scf_loop 11 6.9 0.000 0.001 11.770 11.771
qs_ot_get_derivative 99 11.5 0.001 0.001 10.911 11.009
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.582 10.678
prepare_preconditioner 11 7.9 0.000 0.000 10.036 10.050
make_preconditioner 11 8.9 0.000 0.000 10.036 10.050
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.262 9.726
dbcsr_mm_accdrv_process 52304 16.0 7.724 9.069 8.745 9.654
mp_waitall_1 121746 16.5 4.300 6.346 4.300 6.346
sum_up_and_integrate 110 10.3 0.001 0.002 6.249 6.261
integrate_v_rspace 110 11.3 0.003 0.003 6.223 6.236
qs_ot_get_p 110 10.4 0.001 0.001 6.007 6.138
make_m2s 4110 13.4 0.059 0.061 5.433 5.885
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.865 5.879
calculate_rho_elec 110 8.6 0.078 0.081 5.864 5.878
make_images 4110 14.4 0.581 0.708 5.293 5.740
init_scf_run 11 5.9 0.000 0.001 5.547 5.548
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.547 5.548
cp_fm_upper_to_full 70 14.2 3.366 4.882 3.366 4.882
ot_diis_step 99 11.5 0.011 0.011 4.135 4.135
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.039 4.121
apply_single 110 13.6 0.000 0.000 4.039 4.121
qs_ot_p2m_diag 48 11.0 0.055 0.064 4.067 4.083
dbcsr_complete_redistribute 325 12.2 0.438 0.482 2.675 3.816
pw_transfer 1331 11.6 0.066 0.075 3.672 3.707
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.565 3.603
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.522 3.571
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.505 3.505
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.395 3.447
grid_integrate_task_list 110 12.3 3.288 3.403 3.288 3.403
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.152 3.280
hybrid_alltoall_any 4261 16.3 0.122 0.461 2.355 3.154
density_rs2pw 110 9.6 0.004 0.004 2.986 3.144
make_images_data 4110 15.4 0.048 0.052 2.655 3.126
fft_wrap_pw1pw2_140 451 13.1 0.611 0.635 3.047 3.085
wfi_extrapolate 11 7.9 0.001 0.001 3.057 3.057
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.464 3.045
calculate_dm_sparse 110 9.5 0.001 0.001 2.987 3.025
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.950 2.959
cp_fm_diag_elpa_base 48 14.0 2.798 2.859 2.948 2.957
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.765 2.878
mp_alltoall_i22 605 13.7 1.658 2.856 1.658 2.856
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.844 2.846
cp_fm_cholesky_invert 11 10.9 2.769 2.777 2.769 2.777
multiply_cannon_sync_h2d 24660 15.4 2.360 2.522 2.360 2.522
acc_transpose_blocks 24660 15.4 0.114 0.119 2.422 2.518
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.451 2.488
fft3d_ps 1111 14.6 1.085 1.119 2.445 2.461
grid_collocate_task_list 110 9.6 2.264 2.413 2.264 2.413
calculate_first_density_matrix 1 7.0 0.000 0.002 2.393 2.397
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.271 2.277
potential_pw2rs 110 12.3 0.012 0.013 2.044 2.051
mp_alltoall_d11v 2046 13.8 1.798 1.996 1.798 1.996
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.809 1.844
cp_fm_cholesky_decompose 22 10.9 1.704 1.747 1.704 1.747
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.610 1.715
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.631 1.644
mp_sum_l 6594 12.7 0.973 1.631 0.973 1.631
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.558
acc_transpose_blocks_sync 73980 16.4 1.410 1.501 1.410 1.501
multiply_cannon_metrocomm4 20550 15.4 0.063 0.066 0.868 1.497
jit_kernel_multiply 8 16.0 0.678 1.437 0.678 1.437
mp_irecv_dv 62702 16.1 0.763 1.412 0.763 1.412
transfer_rs2pw 451 10.6 0.005 0.006 1.231 1.397
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.895000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=702.636364, yerr=13.472347
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 858.898432E+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 0.028 0.045 57.464 57.466
qs_mol_dyn_low 1 2.0 0.036 0.037 56.839 56.849
qs_forces 11 3.9 0.062 0.063 55.467 55.468
qs_energies 11 4.9 0.003 0.004 51.759 51.765
scf_env_do_scf 11 5.9 0.000 0.001 43.502 43.502
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.637 35.638
velocity_verlet 10 3.0 0.020 0.029 32.665 32.747
dbcsr_multiply_generic 2055 12.4 0.106 0.111 23.441 23.614
qs_scf_new_mos 99 7.5 0.001 0.001 20.983 21.028
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.982 21.028
ot_scf_mini 99 9.5 0.002 0.002 19.715 19.735
multiply_cannon 2055 13.4 0.235 0.246 17.689 19.210
multiply_cannon_loop 2055 14.4 0.604 0.623 16.398 16.792
rebuild_ks_matrix 110 8.3 0.000 0.000 11.702 11.718
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 11.701 11.718
ot_mini 99 10.5 0.001 0.001 10.897 10.911
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.409 10.427
multiply_cannon_multrec 8220 15.4 3.167 4.318 7.553 8.493
init_scf_loop 11 6.9 0.000 0.001 7.816 7.818
mp_waitall_1 103326 16.6 6.013 7.543 6.013 7.543
qs_ot_get_derivative 99 11.5 0.001 0.001 7.196 7.215
sum_up_and_integrate 110 10.3 0.001 0.002 6.256 6.268
integrate_v_rspace 110 11.3 0.003 0.003 6.230 6.241
prepare_preconditioner 11 7.9 0.000 0.000 6.146 6.149
make_preconditioner 11 8.9 0.000 0.000 6.146 6.149
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.023 6.036
calculate_rho_elec 110 8.6 0.113 0.115 6.023 6.035
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.714 5.795
dbcsr_mm_accdrv_process 17442 15.9 3.071 3.984 4.247 5.176
init_scf_run 11 5.9 0.000 0.001 5.111 5.111
scf_env_initial_rho_setup 11 6.9 0.010 0.011 5.110 5.111
qs_ot_get_p 110 10.4 0.001 0.001 4.842 4.857
make_m2s 4110 13.4 0.038 0.039 4.357 4.651
make_images 4110 14.4 0.653 0.716 4.228 4.522
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.968 4.243
pw_transfer 1331 11.6 0.066 0.072 3.942 3.963
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.834 3.857
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.728 3.767
apply_single 110 13.6 0.000 0.000 3.728 3.767
ot_diis_step 99 11.5 0.012 0.012 3.672 3.672
grid_integrate_task_list 110 12.3 3.371 3.491 3.371 3.491
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.414 3.419
fft_wrap_pw1pw2_140 451 13.1 0.776 0.789 3.314 3.353
density_rs2pw 110 9.6 0.004 0.004 2.998 3.104
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.061 3.061
cp_fm_cholesky_invert 11 10.9 2.935 2.939 2.935 2.939
hybrid_alltoall_any 4261 16.3 0.200 0.855 2.289 2.829
make_images_data 4110 15.4 0.040 0.047 2.338 2.758
wfi_extrapolate 11 7.9 0.001 0.001 2.754 2.754
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.675 2.676
calculate_dm_sparse 110 9.5 0.001 0.001 2.501 2.537
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.534 2.535
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.526 2.534
cp_fm_diag_elpa_base 48 14.0 2.470 2.495 2.525 2.532
grid_collocate_task_list 110 9.6 2.372 2.532 2.372 2.532
fft3d_ps 1111 14.6 1.132 1.168 2.500 2.512
multiply_cannon_sync_h2d 8220 15.4 2.378 2.449 2.378 2.449
calculate_first_density_matrix 1 7.0 0.000 0.001 2.251 2.253
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.138 2.154
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.044 2.069
potential_pw2rs 110 12.3 0.015 0.015 2.027 2.030
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.974 1.990
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.785 1.988
mp_alltoall_d11v 2046 13.8 1.758 1.895 1.758 1.895
cp_fm_cholesky_decompose 22 10.9 1.738 1.753 1.738 1.753
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.625 1.632
qs_env_update_s_mstruct 11 6.9 0.001 0.003 1.504 1.618
dbcsr_complete_redistribute 325 12.2 0.562 0.598 1.490 1.596
mp_allgather_i34 2055 14.4 0.461 1.588 0.461 1.588
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.439 1.451
acc_transpose_blocks 8220 15.4 0.040 0.041 1.365 1.389
mp_sum_dm 438 4.9 1.248 1.341 1.248 1.341
md_write_output 11 3.9 0.080 1.274 0.084 1.324
qs_create_task_list 11 7.9 0.000 0.001 1.216 1.316
generate_qs_task_list 11 8.9 0.375 0.445 1.215 1.315
update_particle_set 20 4.0 0.000 0.000 1.220 1.309
transfer_rs2pw 451 10.6 0.005 0.005 1.151 1.283
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.196 1.219
mp_waitany 9240 13.8 1.078 1.217 1.078 1.217
mp_alltoall_z22v 1111 16.6 1.135 1.156 1.135 1.156
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.466000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.727273, yerr=10.913635
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 1.421431E+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 88.595 88.596
qs_mol_dyn_low 1 2.0 0.003 0.003 88.244 88.256
qs_forces 11 3.9 0.003 0.004 88.068 88.068
qs_energies 11 4.9 0.002 0.002 83.923 83.924
scf_env_do_scf 11 5.9 0.001 0.001 73.818 73.818
velocity_verlet 10 3.0 0.002 0.002 56.637 56.657
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 45.179 45.180
dbcsr_multiply_generic 2055 12.4 0.119 0.125 30.214 30.311
init_scf_loop 11 6.9 0.001 0.001 28.565 28.568
qs_scf_new_mos 99 7.5 0.001 0.001 27.679 27.758
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.678 27.757
prepare_preconditioner 11 7.9 0.000 0.000 26.548 26.558
make_preconditioner 11 8.9 0.000 0.000 26.548 26.558
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.812 26.024
ot_scf_mini 99 9.5 0.002 0.002 25.843 25.913
multiply_cannon 2055 13.4 0.334 0.348 22.792 23.583
multiply_cannon_loop 2055 14.4 0.824 0.838 20.923 21.210
cp_fm_upper_to_full 70 14.2 12.725 18.184 12.725 18.184
ot_mini 99 10.5 0.001 0.001 14.629 14.689
rebuild_ks_matrix 110 8.3 0.000 0.001 13.754 13.829
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.753 13.828
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.478 12.548
dbcsr_complete_redistribute 325 12.2 1.028 1.059 7.373 10.598
multiply_cannon_multrec 8220 15.4 4.060 4.184 9.740 9.866
qs_ot_get_derivative 99 11.5 0.001 0.001 9.762 9.829
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.311 9.532
mp_waitall_1 84994 16.7 7.991 8.972 7.991 8.972
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.720 8.921
mp_alltoall_i22 605 13.7 5.365 8.568 5.365 8.568
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.179 7.216
calculate_rho_elec 110 8.6 0.223 0.224 7.178 7.216
sum_up_and_integrate 110 10.3 0.002 0.002 6.839 6.855
integrate_v_rspace 110 11.3 0.003 0.004 6.811 6.827
make_m2s 4110 13.4 0.043 0.044 5.554 6.082
make_images 4110 14.4 0.887 0.939 5.365 5.892
qs_ot_get_p 110 10.4 0.001 0.001 5.820 5.891
init_scf_run 11 5.9 0.000 0.001 5.824 5.824
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.824 5.824
dbcsr_mm_accdrv_process 11614 15.7 3.845 4.151 5.533 5.755
cp_fm_cholesky_invert 11 10.9 5.454 5.459 5.454 5.459
multiply_cannon_metrocomm3 8220 15.4 0.019 0.020 5.149 5.446
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.955 5.436
apply_single 110 13.6 0.000 0.000 4.954 5.436
pw_transfer 1331 11.6 0.074 0.075 4.980 4.986
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 4.863 4.869
ot_diis_step 99 11.5 0.015 0.016 4.848 4.848
fft_wrap_pw1pw2_140 451 13.1 1.280 1.285 4.232 4.238
qs_ot_p2m_diag 48 11.0 0.151 0.156 4.143 4.151
grid_integrate_task_list 110 12.3 3.704 3.802 3.704 3.802
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.659 3.660
hybrid_alltoall_any 4261 16.3 0.262 0.562 2.917 3.658
density_rs2pw 110 9.6 0.004 0.004 3.605 3.649
make_images_data 4110 15.4 0.045 0.048 2.961 3.649
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.621 3.622
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.119 3.571
wfi_extrapolate 11 7.9 0.001 0.001 3.414 3.414
calculate_dm_sparse 110 9.5 0.001 0.001 3.200 3.231
multiply_cannon_sync_h2d 8220 15.4 3.129 3.139 3.129 3.139
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.027 3.027
cp_fm_diag_elpa_base 48 14.0 2.486 2.672 3.025 3.025
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.987 2.989
fft3d_ps 1111 14.6 1.293 1.300 2.915 2.927
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.755 2.794
grid_collocate_task_list 110 9.6 2.689 2.733 2.689 2.733
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.435 2.458
potential_pw2rs 110 12.3 0.021 0.021 2.295 2.302
calculate_first_density_matrix 1 7.0 0.000 0.000 2.286 2.286
qs_env_update_s_mstruct 11 6.9 0.002 0.002 2.181 2.240
mp_alltoall_d11v 2046 13.8 2.142 2.218 2.142 2.218
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.103 2.180
cp_fm_cholesky_decompose 22 10.9 2.099 2.121 2.099 2.121
qs_create_task_list 11 7.9 0.001 0.001 1.890 1.935
generate_qs_task_list 11 8.9 0.733 0.790 1.889 1.934
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.876 1.880
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.802 1.849
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.596000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1261.727273, yerr=68.093640
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 630.616064E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175954870160
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 57905.
MP_Allreduce 11059 797.
MP_Sync 87
MP_Alltoall 2226 2529110.
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 0.019 0.040 207.072 207.074
qs_mol_dyn_low 1 2.0 0.004 0.004 206.625 206.640
qs_forces 11 3.9 0.005 0.005 206.252 206.253
qs_energies 11 4.9 0.002 0.003 200.683 200.696
scf_env_do_scf 11 5.9 0.001 0.001 184.332 184.336
scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 163.894 163.896
dbcsr_multiply_generic 2507 12.6 0.180 0.183 125.884 126.430
qs_scf_new_mos 117 7.6 0.001 0.001 124.608 124.883
qs_scf_loop_do_ot 117 8.6 0.001 0.001 124.607 124.882
velocity_verlet 10 3.0 0.001 0.002 123.513 123.517
ot_scf_mini 117 9.6 0.003 0.003 117.933 118.196
multiply_cannon 2507 13.6 0.240 0.249 101.655 103.587
multiply_cannon_loop 2507 14.6 2.406 2.450 99.525 101.077
ot_mini 117 10.6 0.001 0.001 66.692 66.932
multiply_cannon_multrec 60168 15.6 31.803 33.809 41.535 43.589
qs_ot_get_derivative 117 11.6 0.001 0.001 41.802 42.047
rebuild_ks_matrix 128 8.3 0.001 0.001 33.491 33.823
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.490 33.823
mp_waitall_1 267128 16.5 28.953 32.218 28.953 32.218
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.076 30.373
qs_ot_get_p 128 10.4 0.001 0.001 28.995 29.312
multiply_cannon_sync_h2d 60168 15.6 26.309 28.355 26.309 28.355
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.353 25.216
apply_single 128 13.6 0.001 0.001 24.353 25.216
ot_diis_step 117 11.6 0.008 0.008 24.610 24.611
qs_ot_p2m_diag 83 11.4 0.079 0.092 22.396 22.480
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.257 20.449
init_scf_loop 11 6.9 0.001 0.002 20.365 20.366
cp_dbcsr_syevd 83 12.4 0.005 0.005 19.691 19.692
multiply_cannon_metrocomm3 60168 15.6 0.119 0.123 16.213 18.240
cp_fm_diag_elpa 83 13.4 0.000 0.000 16.724 16.754
cp_fm_diag_elpa_base 83 14.4 16.655 16.694 16.720 16.751
prepare_preconditioner 11 7.9 0.000 0.000 15.781 15.826
make_preconditioner 11 8.9 0.000 0.000 15.781 15.826
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.023 15.217
make_m2s 5014 13.6 0.104 0.112 13.844 14.290
make_images 5014 14.6 0.396 0.415 13.661 14.118
sum_up_and_integrate 128 10.3 0.002 0.004 13.909 13.924
integrate_v_rspace 128 11.3 0.004 0.004 13.851 13.870
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.041 13.197
calculate_rho_elec 128 8.7 0.045 0.064 13.041 13.196
init_scf_run 11 5.9 0.000 0.001 12.228 12.229
scf_env_initial_rho_setup 11 6.9 0.006 0.008 12.228 12.229
mp_sum_l 7950 12.9 9.124 10.552 9.124 10.552
dbcsr_mm_accdrv_process 124484 16.2 4.721 4.867 9.301 9.833
wfi_extrapolate 11 7.9 0.001 0.001 9.032 9.033
cp_fm_cholesky_invert 11 10.9 8.967 8.975 8.967 8.975
calculate_dm_sparse 128 9.5 0.001 0.001 8.482 8.585
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.127 8.265
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.148 8.257
multiply_cannon_metrocomm1 60168 15.6 0.097 0.101 6.329 8.048
pw_transfer 1547 11.6 0.074 0.091 7.543 7.718
make_images_data 5014 15.6 0.066 0.071 6.784 7.691
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 7.340 7.513
grid_integrate_task_list 128 12.3 7.056 7.415 7.056 7.415
density_rs2pw 128 9.7 0.006 0.007 6.671 7.249
hybrid_alltoall_any 5200 16.5 0.294 2.263 5.956 7.189
fft_wrap_pw1pw2_140 523 13.2 1.129 1.174 6.464 6.635
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.620 6.633
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.748 5.863
fft3d_ps 1291 14.7 2.189 2.848 5.343 5.680
mp_alltoall_d11v 2415 14.1 4.349 5.608 4.349 5.608
grid_collocate_task_list 128 9.7 4.837 5.208 4.837 5.208
cp_fm_cholesky_decompose 22 10.9 4.629 4.642 4.629 4.642
potential_pw2rs 128 12.3 0.009 0.010 4.382 4.398
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.074000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.636364, yerr=6.328474
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 839.946240E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100942E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834332048
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58357.
MP_Allreduce 11058 960.
MP_Sync 87
MP_Alltoall 1969 5046142.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.036 188.939 188.941
qs_mol_dyn_low 1 2.0 0.004 0.005 188.580 188.595
qs_forces 11 3.9 0.004 0.005 188.468 188.469
qs_energies 11 4.9 0.002 0.003 181.712 181.724
scf_env_do_scf 11 5.9 0.001 0.001 165.357 165.367
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.492 132.495
velocity_verlet 10 3.0 0.002 0.002 119.199 119.201
dbcsr_multiply_generic 2507 12.6 0.190 0.196 97.595 98.841
qs_scf_new_mos 117 7.6 0.001 0.001 93.934 94.536
qs_scf_loop_do_ot 117 8.6 0.001 0.001 93.933 94.535
ot_scf_mini 117 9.6 0.004 0.004 89.132 89.772
multiply_cannon 2507 13.6 0.504 0.556 77.392 81.637
multiply_cannon_loop 2507 14.6 1.575 1.649 73.908 76.817
ot_mini 117 10.6 0.001 0.001 50.147 50.731
mp_waitall_1 214728 16.6 23.838 39.304 23.838 39.304
multiply_cannon_multrec 30084 15.6 21.077 25.958 31.650 37.001
rebuild_ks_matrix 128 8.3 0.001 0.001 32.346 33.187
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 32.346 33.187
init_scf_loop 11 6.9 0.000 0.001 32.775 32.776
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.082 29.860
multiply_cannon_metrocomm3 30084 15.6 0.097 0.102 15.548 29.239
qs_ot_get_derivative 117 11.6 0.001 0.001 28.215 28.823
prepare_preconditioner 11 7.9 0.000 0.000 28.451 28.526
make_preconditioner 11 8.9 0.000 0.000 28.451 28.526
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.143 27.696
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.070 23.115
apply_single 128 13.6 0.001 0.001 22.070 23.115
ot_diis_step 117 11.6 0.014 0.015 21.762 21.764
qs_ot_get_p 128 10.4 0.001 0.001 20.921 21.640
multiply_cannon_sync_h2d 30084 15.6 18.073 21.525 18.073 21.525
cp_fm_cholesky_invert 11 10.9 16.633 16.645 16.633 16.645
qs_ot_p2m_diag 83 11.4 0.188 0.216 15.960 15.994
make_m2s 5014 13.6 0.089 0.096 14.143 15.915
make_images 5014 14.6 1.179 1.384 13.931 15.703
cp_dbcsr_syevd 83 12.4 0.006 0.006 14.763 14.764
sum_up_and_integrate 128 10.3 0.002 0.004 13.947 13.974
integrate_v_rspace 128 11.3 0.003 0.004 13.887 13.918
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.329 13.360
calculate_rho_elec 128 8.7 0.087 0.104 13.328 13.360
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.192 11.659
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.597 11.632
cp_fm_diag_elpa_base 83 14.4 11.342 11.438 11.591 11.622
init_scf_run 11 5.9 0.000 0.001 11.571 11.573
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.571 11.573
multiply_cannon_metrocomm4 27577 15.6 0.106 0.119 3.835 10.957
dbcsr_mm_accdrv_process 62242 16.2 5.415 6.369 10.022 10.599
mp_irecv_dv 69486 16.3 3.629 10.556 3.629 10.556
make_images_data 5014 15.6 0.066 0.076 8.303 10.401
hybrid_alltoall_any 5200 16.5 0.352 1.487 7.087 10.135
pw_transfer 1547 11.6 0.085 0.099 8.572 8.631
wfi_extrapolate 11 7.9 0.001 0.001 8.422 8.422
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.348 8.410
density_rs2pw 128 9.7 0.006 0.007 7.044 7.591
grid_integrate_task_list 128 12.3 7.201 7.558 7.201 7.558
fft_wrap_pw1pw2_140 523 13.2 1.212 1.234 7.383 7.459
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.281 7.094
cp_fm_cholesky_decompose 22 10.9 6.908 6.991 6.908 6.991
calculate_dm_sparse 128 9.5 0.001 0.001 6.459 6.600
mp_sum_l 7950 12.9 4.259 6.199 4.259 6.199
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.181 6.192
fft3d_ps 1291 14.7 2.835 3.016 5.910 5.949
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.255 5.474
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.347 5.415
grid_collocate_task_list 128 9.7 5.003 5.328 5.003 5.328
mp_allgather_i34 2507 14.6 1.999 5.137 1.999 5.137
mp_alltoall_d11v 2415 14.1 4.091 4.610 4.091 4.610
potential_pw2rs 128 12.3 0.016 0.019 4.439 4.451
dbcsr_complete_redistribute 395 12.7 0.779 0.868 3.146 4.006
mp_sum_d 4465 12.1 2.603 3.957 2.603 3.957
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.941000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.454545, yerr=1.437399
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.232994E+12 0.0% 0.0% 100.0%
flops max/rank 2.951022E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806382528 0.0% 0.0% 100.0%
number of processed stacks 4017216 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1694.3
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 960.561152E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1052064
MPI messages size (bytes):
total size 2.737208E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.601750E+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 284544 37295751168
131072 < size <= 4194304 665856 1004519030784
4194304 < size <= 16777216 66080 937890532432
16777216 < size 28896 757491302400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57629.
MP_Allreduce 11184 996.
MP_Sync 88
MP_Alltoall 1724 9394234.
MP_SendRecv 7998 75008.
MP_ISendRecv 7998 75008.
MP_Wait 21986
MP_ISend 11836 275177.
MP_IRecv 11836 275177.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.034 0.062 175.105 175.105
qs_mol_dyn_low 1 2.0 0.003 0.004 174.695 174.708
qs_forces 11 3.9 0.004 0.005 174.606 174.606
qs_energies 11 4.9 0.002 0.002 168.076 168.087
scf_env_do_scf 11 5.9 0.001 0.001 152.620 152.621
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 117.958 117.958
velocity_verlet 10 3.0 0.001 0.002 112.861 112.863
dbcsr_multiply_generic 2529 12.6 0.186 0.195 82.301 83.599
qs_scf_new_mos 118 7.6 0.001 0.001 80.692 81.016
qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.691 81.015
ot_scf_mini 118 9.6 0.003 0.004 76.419 76.847
multiply_cannon 2529 13.6 0.512 0.532 62.414 67.479
multiply_cannon_loop 2529 14.6 1.135 1.199 59.481 62.439
ot_mini 118 10.6 0.001 0.001 42.886 43.271
mp_waitall_1 172006 16.6 24.692 34.987 24.692 34.987
init_scf_loop 11 6.9 0.000 0.001 34.565 34.565
rebuild_ks_matrix 129 8.3 0.001 0.001 30.358 30.846
qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.018 30.358 30.846
prepare_preconditioner 11 7.9 0.000 0.000 30.565 30.611
make_preconditioner 11 8.9 0.000 0.000 30.565 30.611
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.203 29.639
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.384 27.827
multiply_cannon_multrec 20232 15.6 13.311 16.611 22.672 26.021
multiply_cannon_metrocomm3 20232 15.6 0.063 0.066 15.146 24.807
qs_ot_get_derivative 118 11.6 0.002 0.002 23.221 23.619
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.651 20.827
apply_single 129 13.6 0.001 0.001 19.651 20.827
ot_diis_step 118 11.6 0.018 0.018 19.559 19.559
qs_ot_get_p 129 10.4 0.001 0.001 18.861 19.361
make_m2s 5058 13.6 0.080 0.088 14.795 15.987
make_images 5058 14.6 1.162 1.252 14.560 15.749
multiply_cannon_sync_h2d 20232 15.6 13.711 15.631 13.711 15.631
qs_ot_p2m_diag 84 11.4 0.268 0.274 14.494 14.504
cp_fm_cholesky_invert 11 10.9 14.140 14.149 14.140 14.149
sum_up_and_integrate 129 10.3 0.002 0.003 14.048 14.073
integrate_v_rspace 129 11.3 0.003 0.004 13.988 14.013
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.581 13.627
calculate_rho_elec 129 8.7 0.131 0.145 13.581 13.627
cp_dbcsr_syevd 84 12.4 0.005 0.006 13.426 13.427
make_images_data 5058 15.6 0.063 0.074 8.860 10.510
init_scf_run 11 5.9 0.000 0.001 10.454 10.454
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.454 10.454
cp_fm_diag_elpa 84 13.4 0.000 0.000 10.226 10.242
cp_fm_diag_elpa_base 84 14.4 9.813 9.973 10.222 10.239
hybrid_alltoall_any 5245 16.5 0.451 2.039 7.683 10.042
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.223 9.538
multiply_cannon_metrocomm4 17703 15.6 0.068 0.077 3.455 9.401
mp_irecv_dv 50659 16.2 3.325 9.138 3.325 9.138
dbcsr_mm_accdrv_process 41846 16.2 5.609 5.963 8.812 8.946
pw_transfer 1559 11.6 0.086 0.104 8.723 8.831
fft_wrap_pw1pw2 1301 12.7 0.010 0.012 8.498 8.611
grid_integrate_task_list 129 12.3 7.368 7.778 7.368 7.778
fft_wrap_pw1pw2_140 527 13.2 1.313 1.342 7.540 7.663
wfi_extrapolate 11 7.9 0.001 0.001 7.416 7.416
density_rs2pw 129 9.7 0.006 0.006 6.894 7.299
cp_fm_upper_to_full 106 14.8 5.778 7.284 5.778 7.284
cp_fm_cholesky_decompose 22 10.9 7.226 7.248 7.226 7.248
dbcsr_complete_redistribute 397 12.7 1.172 1.199 4.562 6.313
calculate_dm_sparse 129 9.5 0.001 0.001 5.867 5.986
fft3d_ps 1301 14.7 2.781 3.010 5.852 5.946
grid_collocate_task_list 129 9.7 5.189 5.717 5.189 5.717
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.436 5.440
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.651 5.288
copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.410 5.157
mp_alltoall_d11v 2429 14.1 4.328 4.938 4.328 4.938
mp_sum_l 8016 12.9 3.236 4.714 3.236 4.714
mp_allgather_i34 2529 14.6 1.413 4.693 1.413 4.693
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.533 4.688
potential_pw2rs 129 12.3 0.020 0.022 4.393 4.403
transfer_fm_to_dbcsr 11 9.9 0.019 0.024 2.342 4.050
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.927 3.970
mp_alltoall_i22 720 14.1 1.965 3.877 1.965 3.877
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.728 3.729
mp_sum_d 4507 12.2 2.277 3.538 2.277 3.538
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.472 3.518
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.105000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=912.181818, yerr=15.236429
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 1.153782E+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 12503084.
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 0.010 0.029 189.141 189.141
qs_mol_dyn_low 1 2.0 0.003 0.003 188.776 188.791
qs_forces 11 3.9 0.004 0.004 188.650 188.659
qs_energies 11 4.9 0.002 0.003 181.599 181.614
scf_env_do_scf 11 5.9 0.001 0.001 164.823 164.834
velocity_verlet 10 3.0 0.002 0.002 125.567 125.570
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 118.202 118.206
dbcsr_multiply_generic 2507 12.6 0.187 0.193 81.477 82.304
qs_scf_new_mos 117 7.6 0.001 0.001 81.827 82.182
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.826 82.181
ot_scf_mini 117 9.6 0.003 0.004 77.071 77.421
multiply_cannon 2507 13.6 0.556 0.592 56.605 59.521
multiply_cannon_loop 2507 14.6 1.823 1.913 52.196 54.051
init_scf_loop 11 6.9 0.001 0.001 46.493 46.501
ot_mini 117 10.6 0.001 0.001 43.598 43.946
prepare_preconditioner 11 7.9 0.000 0.000 42.394 42.416
make_preconditioner 11 8.9 0.000 0.000 42.394 42.416
make_full_inverse_cholesky 11 9.9 0.012 0.022 35.935 40.921
multiply_cannon_multrec 30084 15.6 13.499 19.109 26.381 31.672
rebuild_ks_matrix 128 8.3 0.001 0.001 29.189 29.550
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 29.189 29.549
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.348 26.674
mp_waitall_1 147882 16.7 17.179 26.117 17.179 26.117
qs_ot_get_derivative 117 11.6 0.002 0.002 23.886 24.241
make_m2s 5014 13.6 0.097 0.101 20.354 21.157
make_images 5014 14.6 1.981 2.498 20.044 20.848
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.078 19.702
apply_single 128 13.6 0.001 0.001 19.078 19.702
qs_ot_get_p 128 10.4 0.001 0.001 19.334 19.702
ot_diis_step 117 11.6 0.018 0.019 19.581 19.582
cp_fm_upper_to_full 105 14.8 11.426 16.813 11.426 16.813
cp_fm_cholesky_invert 11 10.9 16.153 16.163 16.153 16.163
multiply_cannon_metrocomm3 30084 15.6 0.050 0.052 6.426 15.109
qs_ot_p2m_diag 83 11.4 0.342 0.390 15.027 15.079
sum_up_and_integrate 128 10.3 0.002 0.003 13.990 14.019
integrate_v_rspace 128 11.3 0.003 0.004 13.930 13.960
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.924 13.955
calculate_rho_elec 128 8.7 0.172 0.189 13.923 13.955
cp_dbcsr_syevd 83 12.4 0.005 0.006 13.616 13.617
dbcsr_mm_accdrv_process 62264 16.2 8.483 9.255 12.455 12.954
dbcsr_complete_redistribute 395 12.7 1.498 1.628 9.210 12.929
make_images_data 5014 15.6 0.066 0.073 10.845 12.593
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.840 11.555
multiply_cannon_sync_h2d 30084 15.6 10.473 11.290 10.473 11.290
hybrid_alltoall_any 5200 16.5 0.536 2.222 9.740 11.109
init_scf_run 11 5.9 0.000 0.001 10.813 10.814
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.813 10.814
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.179 10.433
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.366 10.381
cp_fm_diag_elpa_base 83 14.4 9.407 9.729 10.359 10.373
transfer_fm_to_dbcsr 11 9.9 0.002 0.008 6.437 10.024
mp_alltoall_i22 716 14.1 5.606 9.329 5.606 9.329
pw_transfer 1547 11.6 0.085 0.102 9.030 9.106
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.805 8.886
grid_integrate_task_list 128 12.3 7.567 7.939 7.567 7.939
fft_wrap_pw1pw2_140 523 13.2 1.444 1.481 7.834 7.925
cp_fm_cholesky_decompose 22 10.9 7.606 7.709 7.606 7.709
wfi_extrapolate 11 7.9 0.001 0.001 7.679 7.679
multiply_cannon_metrocomm4 25070 15.6 0.086 0.096 2.888 7.206
density_rs2pw 128 9.7 0.006 0.006 6.794 7.181
mp_irecv_dv 76098 16.2 2.731 6.935 2.731 6.935
calculate_dm_sparse 128 9.5 0.001 0.001 6.450 6.543
fft3d_ps 1291 14.7 2.857 2.924 5.984 6.042
grid_collocate_task_list 128 9.7 5.287 5.852 5.287 5.852
mp_alltoall_d11v 2415 14.1 5.387 5.754 5.387 5.754
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.458 5.511
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.604 4.707
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.592 4.642
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.358 4.439
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.434 4.434
potential_pw2rs 128 12.3 0.023 0.023 4.243 4.251
mp_sum_l 7950 12.9 2.583 3.858 2.583 3.858
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.141000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1092.272727, yerr=12.628186
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.232994E+12 0.0% 0.0% 100.0%
flops max/rank 5.910120E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806382528 0.0% 0.0% 100.0%
number of processed stacks 1976928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.9
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.527411E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242784
MPI messages size (bytes):
total size 1.341806E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.526746E+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 115008 60297314304
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726592214928
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9010 51.
MP_Alltoall 9724 794507.
MP_ISend 40420 2100460.
MP_IRecv 40420 2099564.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57624.
MP_Allreduce 11184 1163.
MP_Sync 88
MP_Alltoall 1724 18848081.
MP_SendRecv 3870 122880.
MP_ISendRecv 3870 122880.
MP_Wait 16244
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.046 172.584 172.587
qs_mol_dyn_low 1 2.0 0.007 0.012 172.097 172.111
qs_forces 11 3.9 0.004 0.004 171.553 171.558
qs_energies 11 4.9 0.002 0.002 164.127 164.136
scf_env_do_scf 11 5.9 0.001 0.001 146.800 146.818
velocity_verlet 10 3.0 0.002 0.003 113.839 113.870
scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 110.630 110.632
dbcsr_multiply_generic 2529 12.6 0.183 0.195 73.168 73.647
qs_scf_new_mos 118 7.6 0.001 0.001 73.466 73.589
qs_scf_loop_do_ot 118 8.6 0.001 0.001 73.465 73.588
ot_scf_mini 118 9.6 0.003 0.004 68.962 69.102
multiply_cannon 2529 13.6 0.567 0.589 54.225 57.456
multiply_cannon_loop 2529 14.6 0.818 0.854 51.046 52.187
ot_mini 118 10.6 0.001 0.001 38.381 38.489
init_scf_loop 11 6.9 0.001 0.001 36.017 36.019
mp_waitall_1 126876 16.7 25.399 32.201 25.399 32.201
prepare_preconditioner 11 7.9 0.000 0.000 32.141 32.167
make_preconditioner 11 8.9 0.000 0.000 32.141 32.167
make_full_inverse_cholesky 11 9.9 0.015 0.025 30.119 30.390
rebuild_ks_matrix 129 8.3 0.001 0.001 29.295 29.470
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 29.295 29.470
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.750 26.910
multiply_cannon_multrec 10116 15.6 10.438 16.200 18.017 22.628
qs_ot_get_derivative 118 11.6 0.001 0.002 20.870 20.992
multiply_cannon_metrocomm3 10116 15.6 0.026 0.027 13.159 20.847
cp_fm_cholesky_invert 11 10.9 18.524 18.530 18.524 18.530
qs_ot_get_p 129 10.4 0.001 0.001 17.689 17.847
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.526 17.696
apply_single 129 13.6 0.001 0.001 17.526 17.696
ot_diis_step 118 11.6 0.020 0.021 17.438 17.439
make_m2s 5058 13.6 0.066 0.070 14.975 15.926
make_images 5058 14.6 2.200 2.641 14.665 15.607
sum_up_and_integrate 129 10.3 0.002 0.002 14.298 14.340
integrate_v_rspace 129 11.3 0.004 0.004 14.237 14.280
qs_rho_update_rho_low 129 7.7 0.001 0.001 14.194 14.225
calculate_rho_elec 129 8.7 0.257 0.268 14.194 14.224
qs_ot_p2m_diag 84 11.4 0.501 0.507 13.844 13.861
cp_dbcsr_syevd 84 12.4 0.005 0.006 12.643 12.644
multiply_cannon_sync_h2d 10116 15.6 10.784 11.263 10.784 11.263
init_scf_run 11 5.9 0.000 0.001 10.435 10.435
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.435 10.435
make_images_data 5058 15.6 0.056 0.065 8.598 10.047
cp_fm_diag_elpa 84 13.4 0.000 0.000 9.699 9.710
cp_fm_diag_elpa_base 84 14.4 9.456 9.542 9.695 9.706
hybrid_alltoall_any 5245 16.5 0.849 3.797 8.409 9.556
pw_transfer 1559 11.6 0.086 0.094 9.414 9.438
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.190 9.219
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 8.278 8.370
grid_integrate_task_list 129 12.3 7.825 8.181 7.825 8.181
fft_wrap_pw1pw2_140 527 13.2 1.823 1.850 8.121 8.155
cp_fm_cholesky_decompose 22 10.9 8.004 8.155 8.004 8.155
multiply_cannon_metrocomm1 10116 15.6 0.030 0.031 4.397 7.961
dbcsr_mm_accdrv_process 20934 16.1 3.414 4.337 7.227 7.878
wfi_extrapolate 11 7.9 0.001 0.001 7.409 7.409
density_rs2pw 129 9.7 0.006 0.006 6.816 7.120
calculate_dm_sparse 129 9.5 0.001 0.001 6.166 6.248
fft3d_ps 1301 14.7 2.795 2.873 5.886 5.927
multiply_cannon_metrocomm4 7587 15.6 0.027 0.031 1.890 5.911
grid_collocate_task_list 129 9.7 5.617 5.893 5.617 5.893
mp_irecv_dv 29102 15.9 1.848 5.817 1.848 5.817
dbcsr_complete_redistribute 397 12.7 2.117 2.179 5.193 5.472
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.273 5.278
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.154 5.178
mp_alltoall_d11v 2429 14.1 4.720 5.152 4.720 5.152
mp_allgather_i34 2529 14.6 1.351 4.777 1.351 4.777
potential_pw2rs 129 12.3 0.026 0.027 4.332 4.339
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.043 4.094
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.579 3.920
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.706 3.764
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.635 3.716
copy_fm_to_dbcsr 210 11.7 0.001 0.002 3.331 3.645
copy_dbcsr_to_fm 187 11.8 0.004 0.004 3.477 3.633
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.452 3.467
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.587000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1443.363636, yerr=15.709133
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 11.786061E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 1980288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3437.1
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 3.235643E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101160
MPI messages size (bytes):
total size 1.144970E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.318403E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 45648 35433480192
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592466352
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4045 58530.
MP_Allreduce 11189 1500.
MP_Sync 88
MP_Alltoall 1724 36993632.
MP_SendRecv 1806 218624.
MP_ISendRecv 1806 218624.
MP_Wait 9876
MP_ISend 6456 1080169.
MP_IRecv 6456 1080169.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.036 0.056 292.210 292.211
qs_mol_dyn_low 1 2.0 0.003 0.004 291.661 291.677
qs_forces 11 3.9 0.005 0.005 291.565 291.566
qs_energies 11 4.9 0.002 0.002 282.740 282.748
scf_env_do_scf 11 5.9 0.001 0.001 260.108 260.117
velocity_verlet 10 3.0 0.002 0.002 211.653 211.661
scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 135.654 135.655
init_scf_loop 11 6.9 0.001 0.001 124.178 124.180
prepare_preconditioner 11 7.9 0.000 0.000 119.346 119.366
make_preconditioner 11 8.9 0.000 0.000 119.345 119.366
make_full_inverse_cholesky 11 9.9 0.036 0.039 95.542 116.490
qs_scf_new_mos 118 7.6 0.001 0.001 91.752 91.860
qs_scf_loop_do_ot 118 8.6 0.001 0.001 91.751 91.859
ot_scf_mini 118 9.6 0.004 0.004 86.791 86.838
dbcsr_multiply_generic 2529 12.6 0.215 0.228 83.309 83.920
cp_fm_upper_to_full 106 14.8 52.605 75.366 52.605 75.366
multiply_cannon 2529 13.6 0.685 0.738 59.609 60.907
multiply_cannon_loop 2529 14.6 1.048 1.063 55.498 57.013
ot_mini 118 10.6 0.001 0.001 45.302 45.379
dbcsr_complete_redistribute 397 12.7 4.012 4.053 29.879 42.714
copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.285 39.045
transfer_fm_to_dbcsr 11 9.9 0.030 0.031 23.760 36.260
mp_alltoall_i22 720 14.1 21.524 34.388 21.524 34.388
rebuild_ks_matrix 129 8.3 0.001 0.001 34.282 34.335
qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 34.281 34.334
cp_fm_cholesky_invert 11 10.9 33.751 33.758 33.751 33.758
mp_waitall_1 104580 16.8 28.621 32.770 28.621 32.770
qs_ks_update_qs_env 129 7.6 0.001 0.001 31.817 31.879
qs_ot_get_p 129 10.4 0.001 0.001 26.380 26.514
qs_ot_get_derivative 118 11.6 0.002 0.002 25.033 25.080
qs_ot_p2m_diag 84 11.4 0.890 0.896 22.219 22.251
multiply_cannon_metrocomm3 10116 15.6 0.025 0.027 19.104 20.578
make_m2s 5058 13.6 0.076 0.079 18.994 20.514
cp_dbcsr_syevd 84 12.4 0.006 0.006 20.382 20.383
ot_diis_step 118 11.6 0.022 0.023 20.227 20.228
make_images 5058 14.6 3.099 3.314 18.509 20.026
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.520 19.687
apply_single 129 13.6 0.001 0.001 19.519 19.686
multiply_cannon_multrec 10116 15.6 10.417 12.268 18.320 18.386
cp_fm_diag_elpa 84 13.4 0.000 0.000 17.134 17.135
cp_fm_diag_elpa_base 84 14.4 12.690 14.304 17.130 17.130
qs_rho_update_rho_low 129 7.7 0.001 0.001 16.703 16.719
calculate_rho_elec 129 8.7 0.484 0.485 16.702 16.718
sum_up_and_integrate 129 10.3 0.002 0.002 16.172 16.261
integrate_v_rspace 129 11.3 0.004 0.004 16.109 16.197
multiply_cannon_sync_h2d 10116 15.6 14.427 14.457 14.427 14.457
hybrid_alltoall_any 5245 16.5 1.319 3.071 10.959 13.114
make_images_data 5058 15.6 0.065 0.069 10.796 13.027
init_scf_run 11 5.9 0.000 0.001 12.306 12.308
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.306 12.308
pw_transfer 1559 11.6 0.096 0.098 11.532 11.540
fft_wrap_pw1pw2 1301 12.7 0.012 0.012 11.292 11.300
fft_wrap_pw1pw2_140 527 13.2 3.084 3.148 10.058 10.082
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.949 9.987
dbcsr_mm_accdrv_process 20934 16.1 4.224 6.044 7.651 9.560
cp_fm_cholesky_decompose 22 10.9 9.076 9.161 9.076 9.161
wfi_extrapolate 11 7.9 0.001 0.001 9.081 9.081
grid_integrate_task_list 129 12.3 8.617 8.811 8.617 8.811
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.126 8.126
density_rs2pw 129 9.7 0.005 0.006 7.613 7.664
mp_alltoall_d11v 2429 14.1 7.057 7.178 7.057 7.178
calculate_dm_sparse 129 9.5 0.001 0.001 6.928 6.967
grid_collocate_task_list 129 9.7 6.468 6.541 6.468 6.541
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.439 6.524
fft3d_ps 1301 14.7 2.879 2.919 6.485 6.523
copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.277 6.371
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=292.211000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2960.454545, yerr=153.307987
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 1.260028E+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 29859882.
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 0.012 0.033 84.882 84.883
qs_energies 1 2.0 0.000 0.000 84.419 84.433
ls_scf 1 3.0 0.000 0.000 83.520 83.535
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.419 72.561
multiply_cannon 111 7.7 0.018 0.020 55.698 56.974
multiply_cannon_loop 111 8.7 0.227 0.245 52.332 53.734
ls_scf_main 1 4.0 0.000 0.000 52.258 52.269
density_matrix_trs4 2 5.0 0.002 0.003 46.682 46.759
ls_scf_init_scf 1 4.0 0.000 0.000 28.175 28.177
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.031 27.089
mp_waitall_1 11031 10.9 22.361 25.141 22.361 25.141
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 24.954 24.969
multiply_cannon_multrec 2664 9.7 8.150 8.910 15.512 17.243
multiply_cannon_sync_h2d 2664 9.7 13.483 15.303 13.483 15.303
make_m2s 222 7.7 0.009 0.011 13.017 13.438
make_images 222 8.7 0.098 0.108 12.995 13.414
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.654 12.453
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.457 8.323
make_images_data 222 9.7 0.004 0.005 7.588 8.118
dbcsr_mm_accdrv_process 4760 10.4 0.583 0.691 6.978 7.978
hybrid_alltoall_any 227 10.6 0.216 1.851 6.551 7.662
dbcsr_mm_accdrv_process_sort 4760 11.4 6.196 7.121 6.196 7.121
calculate_norms 4752 9.8 5.512 6.275 5.512 6.275
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.047 5.273
mp_sum_l 887 5.1 3.162 4.786 3.162 4.786
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.377 3.734
make_images_sizes 222 9.7 0.000 0.000 0.657 3.557
mp_alltoall_i44 222 10.7 0.657 3.557 0.657 3.557
arnoldi_extremal 4 6.8 0.000 0.000 3.286 3.313
arnoldi_normal_ev 4 7.8 0.001 0.002 3.286 3.313
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.063 3.252
mp_irecv_dv 6231 10.9 2.046 3.222 2.046 3.222
build_subspace 16 8.4 0.009 0.012 3.183 3.187
ls_scf_post 1 4.0 0.000 0.000 3.087 3.101
ls_scf_store_result 1 5.0 0.000 0.000 2.868 2.911
dbcsr_special_finalize 555 9.7 0.005 0.006 2.419 2.740
dbcsr_merge_single_wm 555 10.7 0.461 0.598 2.410 2.731
make_images_pack 222 9.7 2.207 2.635 2.209 2.637
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.335 2.581
dbcsr_sort_data 658 11.4 2.209 2.477 2.209 2.477
dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.460 2.066 2.462
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.328 2.416
buffer_matrices_ensure_size 222 8.7 1.750 2.061 1.750 2.061
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.795 1.796
rebuild_ks_matrix 3 7.3 0.000 0.000 1.785 1.787
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.021 1.785 1.787
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.883000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1140.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 2.172568E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.025 0.046 90.459 90.461
qs_energies 1 2.0 0.000 0.000 89.985 89.989
ls_scf 1 3.0 0.000 0.000 88.638 88.641
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.686 75.038
multiply_cannon 111 7.7 0.027 0.041 52.719 57.880
ls_scf_main 1 4.0 0.000 0.000 54.939 54.946
multiply_cannon_loop 111 8.7 0.136 0.148 49.914 53.593
density_matrix_trs4 2 5.0 0.002 0.003 49.190 49.418
mp_waitall_1 9105 10.9 20.963 30.081 20.963 30.081
ls_scf_init_scf 1 4.0 0.000 0.000 30.021 30.023
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.816 28.923
multiply_cannon_multrec 1332 9.7 13.265 17.148 22.520 27.476
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.460 26.468
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.567 20.868
make_m2s 222 7.7 0.006 0.007 15.226 15.772
make_images 222 8.7 1.368 1.704 15.195 15.742
dbcsr_mm_accdrv_process 4041 10.4 0.311 0.531 8.853 10.399
dbcsr_mm_accdrv_process_sort 4041 11.4 8.368 9.869 8.368 9.869
make_images_data 222 9.7 0.004 0.004 8.861 9.735
hybrid_alltoall_any 227 10.6 0.543 2.580 8.148 9.694
mp_sum_l 887 5.1 5.259 8.390 5.259 8.390
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.185 7.734
mp_irecv_dv 3311 11.0 3.165 7.679 3.165 7.679
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.019 6.711
calculate_norms 2376 9.8 6.071 6.648 6.071 6.648
multiply_cannon_sync_h2d 1332 9.7 4.884 6.308 4.884 6.308
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.965 5.187
arnoldi_extremal 4 6.8 0.000 0.000 4.690 4.714
arnoldi_normal_ev 4 7.8 0.001 0.005 4.689 4.714
build_subspace 16 8.4 0.014 0.021 4.440 4.443
ls_scf_post 1 4.0 0.000 0.000 3.677 3.682
ls_scf_store_result 1 5.0 0.000 0.000 3.388 3.502
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.180 3.404
dbcsr_matrix_vector_mult_local 304 10.0 2.760 3.256 2.762 3.257
mp_allgather_i34 111 8.7 0.791 3.082 0.791 3.082
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.180 2.727
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.630 2.712
dbcsr_data_new 4174 10.1 2.116 2.408 2.116 2.408
make_images_pack 222 9.7 1.820 2.135 1.822 2.137
dbcsr_sort_data 436 11.2 1.851 2.098 1.851 2.098
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.875 1.877
rebuild_ks_matrix 3 7.3 0.000 0.000 1.862 1.864
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.003 1.862 1.864
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.461000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 2.874262E+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 0.029 0.046 92.083 92.085
qs_energies 1 2.0 0.000 0.000 91.531 91.535
ls_scf 1 3.0 0.000 0.000 90.116 90.120
dbcsr_multiply_generic 111 6.7 0.016 0.016 74.702 75.028
ls_scf_main 1 4.0 0.000 0.000 56.010 56.015
multiply_cannon 111 7.7 0.030 0.066 51.770 55.696
multiply_cannon_loop 111 8.7 0.117 0.130 49.048 53.143
density_matrix_trs4 2 5.0 0.002 0.003 50.079 50.230
mp_waitall_1 7281 11.0 23.386 33.449 23.386 33.449
ls_scf_init_scf 1 4.0 0.000 0.000 30.403 30.406
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.193 29.274
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.840 26.854
multiply_cannon_multrec 888 9.7 12.603 15.478 21.143 24.649
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.006 22.834
make_m2s 222 7.7 0.006 0.007 16.298 17.045
make_images 222 8.7 1.584 1.857 16.260 17.005
make_images_data 222 9.7 0.004 0.004 9.493 10.583
hybrid_alltoall_any 227 10.6 0.639 2.933 9.109 10.335
dbcsr_mm_accdrv_process 3754 10.4 0.298 0.491 8.074 9.323
dbcsr_mm_accdrv_process_sort 3754 11.4 7.640 8.833 7.640 8.833
mp_sum_l 887 5.1 4.958 8.139 4.958 8.139
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.491 7.519
mp_irecv_dv 2335 11.1 2.475 7.458 2.475 7.458
multiply_cannon_sync_h2d 888 9.7 6.077 7.006 6.077 7.006
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.528 6.808
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.768 6.402
arnoldi_extremal 4 6.8 0.000 0.000 5.149 5.168
arnoldi_normal_ev 4 7.8 0.001 0.005 5.149 5.167
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.753 4.997
build_subspace 16 8.4 0.014 0.020 4.843 4.849
calculate_norms 1584 9.8 4.337 4.761 4.337 4.761
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.474 3.801
ls_scf_post 1 4.0 0.000 0.000 3.703 3.707
mp_allgather_i34 111 8.7 0.845 3.689 0.845 3.689
dbcsr_matrix_vector_mult_local 304 10.0 3.040 3.629 3.043 3.631
ls_scf_store_result 1 5.0 0.000 0.000 3.442 3.531
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.869 2.982
dbcsr_data_new 4116 9.9 2.108 2.460 2.108 2.460
dbcsr_sort_data 325 11.1 1.880 2.094 1.880 2.094
make_images_sizes 222 9.7 0.000 0.000 0.972 2.035
mp_alltoall_i44 222 10.7 0.971 2.035 0.971 2.035
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.898 1.899
make_images_pack 222 9.7 1.621 1.884 1.624 1.887
dbcsr_finalize 304 7.8 0.026 0.032 1.603 1.885
rebuild_ks_matrix 3 7.3 0.000 0.000 1.879 1.881
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.879 1.881
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.085000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2246.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 3.327685E+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 0.044 97.266 97.267
qs_energies 1 2.0 0.000 0.000 96.672 96.700
ls_scf 1 3.0 0.000 0.000 95.018 95.048
dbcsr_multiply_generic 111 6.7 0.017 0.018 78.688 78.941
ls_scf_main 1 4.0 0.000 0.000 59.131 59.133
multiply_cannon 111 7.7 0.047 0.102 51.747 56.001
density_matrix_trs4 2 5.0 0.002 0.005 52.994 53.117
multiply_cannon_loop 111 8.7 0.153 0.169 46.652 49.550
ls_scf_init_scf 1 4.0 0.000 0.000 32.628 32.631
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.413 31.479
mp_waitall_1 6369 11.0 22.864 29.069 22.864 29.069
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.976 28.991
multiply_cannon_multrec 1332 9.7 14.139 17.294 22.010 24.636
make_m2s 222 7.7 0.006 0.008 21.130 22.615
make_images 222 8.7 3.142 3.608 21.080 22.568
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.376 17.647
make_images_data 222 9.7 0.004 0.004 11.822 13.464
hybrid_alltoall_any 227 10.6 0.797 3.762 11.173 12.994
dbcsr_mm_accdrv_process 3641 10.4 0.294 0.475 7.518 9.045
dbcsr_mm_accdrv_process_sort 3641 11.4 7.079 8.546 7.079 8.546
mp_sum_l 887 5.1 4.209 8.024 4.209 8.024
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.248 6.310
multiply_cannon_sync_h2d 1332 9.7 5.424 6.052 5.424 6.052
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.080 6.001
mp_irecv_dv 3229 10.9 2.056 5.932 2.056 5.932
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.497 5.403
arnoldi_extremal 4 6.8 0.000 0.000 5.300 5.323
arnoldi_normal_ev 4 7.8 0.001 0.005 5.300 5.323
build_subspace 16 8.4 0.014 0.021 4.966 4.972
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.576 4.757
mp_allgather_i34 111 8.7 2.210 4.727 2.210 4.727
calculate_norms 2376 9.8 4.161 4.426 4.161 4.426
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.630 3.963
dbcsr_matrix_vector_mult_local 304 10.0 3.223 3.732 3.225 3.734
dbcsr_sort_data 658 11.4 3.104 3.421 3.104 3.421
ls_scf_post 1 4.0 0.000 0.000 3.259 3.287
dbcsr_special_finalize 555 9.7 0.006 0.007 2.842 3.180
dbcsr_merge_single_wm 555 10.7 0.538 0.652 2.834 3.172
ls_scf_store_result 1 5.0 0.000 0.000 2.995 3.061
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.015 3.055
dbcsr_data_release 10477 10.7 1.572 2.398 1.572 2.398
dbcsr_finalize 304 7.8 0.049 0.061 1.811 1.989
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.267000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2729.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 4.760441E+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 0.035 0.047 92.415 92.416
qs_energies 1 2.0 0.000 0.000 91.688 91.693
ls_scf 1 3.0 0.000 0.000 89.751 89.755
dbcsr_multiply_generic 111 6.7 0.018 0.019 71.363 71.579
ls_scf_main 1 4.0 0.000 0.000 57.047 57.047
multiply_cannon 111 7.7 0.088 0.202 52.883 55.942
multiply_cannon_loop 111 8.7 0.088 0.093 50.242 51.850
density_matrix_trs4 2 5.0 0.002 0.003 50.094 50.184
ls_scf_init_scf 1 4.0 0.000 0.000 29.286 29.287
mp_waitall_1 5436 11.0 25.003 29.104 25.003 29.104
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.049 28.080
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.950 25.968
multiply_cannon_multrec 444 9.7 13.629 16.211 20.684 21.959
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.217 15.829
make_m2s 222 7.7 0.005 0.005 13.723 14.708
make_images 222 8.7 2.041 2.478 13.655 14.638
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.099 13.847
hybrid_alltoall_any 227 10.6 0.801 3.817 8.279 9.953
make_images_data 222 9.7 0.003 0.004 8.505 9.886
multiply_cannon_sync_h2d 444 9.7 6.749 8.420 6.749 8.420
dbcsr_mm_accdrv_process 3003 10.4 0.352 0.402 6.750 7.851
dbcsr_mm_accdrv_process_sort 3003 11.4 6.386 7.449 6.386 7.449
arnoldi_extremal 4 6.8 0.000 0.000 5.830 5.847
arnoldi_normal_ev 4 7.8 0.001 0.005 5.830 5.847
build_subspace 16 8.4 0.015 0.020 5.427 5.436
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.454 4.683
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.171 4.386
mp_sum_l 887 5.1 2.761 4.279 2.761 4.279
dbcsr_matrix_vector_mult_local 304 10.0 3.723 4.180 3.725 4.182
mp_allgather_i34 111 8.7 1.215 3.880 1.215 3.880
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.548 3.769
mp_irecv_dv 1241 11.2 1.532 3.720 1.532 3.720
calculate_norms 792 9.8 3.604 3.703 3.604 3.703
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.513 3.575
ls_scf_post 1 4.0 0.000 0.000 3.418 3.423
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.949 3.324
make_images_sizes 222 9.7 0.000 0.000 0.837 3.314
mp_alltoall_i44 222 10.7 0.837 3.314 0.837 3.314
ls_scf_store_result 1 5.0 0.000 0.000 3.209 3.243
dbcsr_finalize 304 7.8 0.062 0.076 2.193 2.263
dbcsr_data_new 4608 9.7 1.775 2.155 1.775 2.155
dbcsr_merge_all 275 8.9 0.478 0.521 2.051 2.110
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.010 2.011
rebuild_ks_matrix 3 7.3 0.000 0.000 1.978 1.978
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.978 1.978
qs_energies_init_hamiltonians 1 3.0 0.000 0.001 1.921 1.921
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.416000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3737.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_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 8.878617E+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 0.072 0.091 105.180 105.182
qs_energies 1 2.0 0.000 0.000 103.872 103.878
ls_scf 1 3.0 0.000 0.000 100.939 100.945
dbcsr_multiply_generic 111 6.7 0.024 0.027 74.637 74.774
ls_scf_main 1 4.0 0.000 0.000 63.537 63.538
density_matrix_trs4 2 5.0 0.002 0.003 54.555 54.607
multiply_cannon 111 7.7 0.122 0.235 48.474 50.556
multiply_cannon_loop 111 8.7 0.098 0.102 45.434 46.028
ls_scf_init_scf 1 4.0 0.000 0.000 33.624 33.628
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.124 32.148
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.410 29.418
mp_waitall_1 4527 11.1 21.605 25.518 21.605 25.518
make_m2s 222 7.7 0.005 0.005 22.480 23.592
make_images 222 8.7 3.583 3.888 22.372 23.483
multiply_cannon_multrec 444 9.7 17.894 18.429 22.532 23.096
hybrid_alltoall_any 227 10.6 1.656 3.609 12.598 15.429
make_images_data 222 9.7 0.003 0.004 12.841 15.017
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.176 10.575
multiply_cannon_sync_h2d 444 9.7 8.793 8.850 8.793 8.850
arnoldi_extremal 4 6.8 0.000 0.000 7.442 7.452
arnoldi_normal_ev 4 7.8 0.002 0.008 7.442 7.452
build_subspace 16 8.4 0.026 0.036 6.894 6.908
dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.531 5.664
dbcsr_matrix_vector_mult_local 304 10.0 5.099 5.361 5.101 5.363
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.086 5.178
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.915 5.162
dbcsr_mm_accdrv_process 1814 10.4 0.314 0.357 4.451 4.589
dbcsr_mm_accdrv_process_sort 1814 11.4 4.113 4.254 4.113 4.254
ls_scf_post 1 4.0 0.000 0.000 3.778 3.785
make_images_sizes 222 9.7 0.000 0.000 1.501 3.712
mp_alltoall_i44 222 10.7 1.501 3.711 1.501 3.711
mp_allgather_i34 111 8.7 1.131 3.563 1.131 3.563
ls_scf_store_result 1 5.0 0.000 0.000 3.501 3.536
calculate_norms 792 9.8 3.227 3.267 3.227 3.267
dbcsr_finalize 304 7.8 0.082 0.089 3.082 3.182
dbcsr_merge_all 275 8.9 0.884 0.914 2.868 2.962
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.900 2.900
dbcsr_complete_redistribute 5 7.6 1.440 1.498 2.745 2.868
matrix_ls_to_qs 2 6.0 0.000 0.000 2.399 2.524
dbcsr_sort_data 325 11.1 2.445 2.512 2.445 2.512
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.387 2.393
dbcsr_data_new 6591 9.6 1.889 2.386 1.889 2.386
rebuild_ks_matrix 3 7.3 0.000 0.000 2.321 2.327
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.006 2.321 2.327
dbcsr_new_transposed 4 7.5 0.241 0.252 2.293 2.309
dbcsr_frobenius_norm 74 6.6 2.056 2.139 2.203 2.234
dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.201
dbcsr_add_anytype 103 7.2 0.859 0.891 2.124 2.200
dbcsr_data_release 12724 10.6 1.976 2.176 1.976 2.176
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.182000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7009.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14576fcd0de922a1947a6e9f68f87a45f7ee4c54_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 589.877248E+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 1170800662.
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 0.039 0.113 232.735 232.736
qs_mol_dyn_low 1 2.0 0.004 0.004 231.405 231.429
qs_forces 5 3.8 0.006 0.007 231.336 231.338
qs_energies 5 4.8 0.004 0.065 228.316 228.349
scf_env_do_scf 5 5.8 0.000 0.002 213.112 213.114
scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 185.753 185.754
qs_scf_new_mos 105 7.6 0.000 0.001 144.804 144.953
qs_scf_loop_do_ot 105 8.6 0.001 0.001 144.804 144.953
ot_scf_mini 105 9.6 0.003 0.004 134.934 135.067
dbcsr_multiply_generic 1445 12.2 0.126 0.134 134.580 135.004
multiply_cannon 1445 13.2 0.276 0.288 115.395 117.475
multiply_cannon_loop 1445 14.2 2.842 2.980 113.658 115.422
velocity_verlet 4 3.0 0.004 0.017 107.746 107.746
ot_mini 105 10.6 0.001 0.001 60.533 60.652
multiply_cannon_multrec 69360 15.2 29.688 34.740 39.542 44.682
qs_ot_get_p 112 10.4 0.001 0.001 44.280 44.532
mp_waitall_1 488190 16.1 35.212 43.480 35.212 43.480
qs_ot_get_derivative 55 11.6 0.001 0.001 38.813 38.950
multiply_cannon_metrocomm3 69360 15.2 0.202 0.216 25.968 34.465
qs_ot_p2m_diag 40 11.0 0.020 0.030 33.233 33.337
multiply_cannon_sync_h2d 69360 15.2 29.202 33.073 29.202 33.073
cp_dbcsr_syevd 40 12.0 0.002 0.002 29.919 29.919
rebuild_ks_matrix 110 8.4 0.000 0.000 29.593 29.769
qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.013 29.593 29.769
qs_ks_update_qs_env 112 7.6 0.001 0.001 27.195 27.356
init_scf_loop 7 6.6 0.000 0.005 27.327 27.328
cp_fm_syevd 40 13.0 0.000 0.001 24.772 24.902
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.002 23.293
apply_single 62 13.6 0.000 0.000 23.002 23.293
prepare_preconditioner 7 7.6 0.000 0.000 22.469 22.503
make_preconditioner 7 8.6 0.000 0.003 22.468 22.503
ot_new_cg_direction 55 11.6 0.001 0.001 21.018 21.018
cp_fm_redistribute_end 40 14.0 10.029 20.014 10.034 20.015
cp_fm_syevd_base 40 14.0 9.974 19.962 9.974 19.962
qs_rho_update_rho_low 110 7.6 0.001 0.001 17.173 17.519
calculate_rho_elec 110 8.6 0.030 0.032 17.173 17.518
make_full_inverse_cholesky 7 9.6 0.000 0.000 15.094 15.172
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.914 15.054
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.995 14.070
mp_sum_l 4764 12.2 12.239 13.220 12.239 13.220
init_scf_run 5 5.8 0.000 0.001 12.586 12.586
scf_env_initial_rho_setup 5 6.8 0.001 0.003 12.585 12.586
pw_transfer 1645 12.4 0.079 0.095 12.370 12.565
fft_wrap_pw1pw2 1425 13.5 0.012 0.015 12.232 12.426
density_rs2pw 110 9.6 0.005 0.007 11.479 11.859
calculate_dm_sparse 110 9.5 0.000 0.001 11.484 11.688
fft_wrap_pw1pw2_240 915 15.0 1.150 1.222 10.729 10.920
qs_vxc_create 110 10.4 0.002 0.009 10.769 10.804
cp_fm_cholesky_invert 7 10.6 10.556 10.564 10.556 10.564
qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.474 10.548
dbcsr_mm_accdrv_process 154766 15.8 6.175 6.369 9.722 10.510
check_diag 80 13.5 8.686 8.950 9.512 9.666
fft3d_pb 915 16.0 2.377 2.563 8.934 9.125
sum_up_and_integrate 60 10.3 0.001 0.002 8.756 8.767
integrate_v_rspace 60 11.3 0.001 0.002 8.738 8.749
acc_transpose_blocks 69360 15.2 0.355 0.372 8.291 8.723
transfer_rs2pw 445 10.6 0.007 0.009 7.987 8.420
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 8.140 8.156
xc_rho_set_and_dset_create 110 12.4 0.078 0.106 7.524 7.772
calculate_first_density_matrix 1 7.0 0.000 0.003 7.700 7.716
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.665 7.715
xc_vxc_pw_create 60 11.3 0.039 0.051 7.264 7.298
multiply_cannon_metrocomm1 69360 15.2 0.099 0.106 4.719 7.294
make_full_single_inverse 7 9.6 0.001 0.004 7.084 7.119
make_m2s 2890 13.2 0.079 0.087 6.490 7.064
make_images 2890 14.2 0.239 0.259 6.383 6.955
xc_pw_derive 510 13.4 0.005 0.007 6.530 6.603
mp_alltoall_z22v 2340 17.7 5.979 6.305 5.979 6.305
acc_transpose_blocks_kernels 69360 16.2 0.847 0.892 5.535 5.860
multiply_cannon_metrocomm4 67915 15.2 0.186 0.205 2.018 4.995
jit_kernel_transpose 5 15.0 4.688 4.990 4.688 4.990
potential_pw2rs 60 12.3 0.003 0.003 4.933 4.965
mp_waitany 7680 13.5 4.378 4.918 4.378 4.918
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=232.736000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.400000, yerr=2.059126
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 14576fcd0de922a1947a6e9f68f87a45f7ee4c54
Summary: empty
Status: OK