=== This is the CP2K Performance-Test ===
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Current branch master is up to date.
GIT Revision: 1501a5cde42d9e664f251d02093fe2fc81c3abfc
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10,
# COSMA 2.6.6, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
# SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 21.06.2023
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.2
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
HDF5_VER := $(strip $(HDF5_VER))
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__HDF5
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/01
job id: 47541074
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/02
job id: 47541076
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/03
job id: 47541078
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/04
job id: 47541081
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/05
job id: 47541083
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/06
job id: 47541085
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/07
job id: 47541087
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/08
job id: 47541089
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/09
job id: 47541090
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/10
job id: 47541091
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/11
job id: 47541092
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/12
job id: 47541094
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/13
job id: 47541095
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/14
job id: 47541097
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/15
job id: 47541099
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/16
job id: 47541100
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/17
job id: 47541101
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/18
job id: 47541104
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/19
job id: 47541105
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/20
job id: 47541106
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/21
job id: 47541108
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/22
job id: 47541109
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/23
job id: 47541111
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/24
job id: 47541114
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/25
job id: 47541117
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/26
job id: 47541118
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/27
job id: 47541122
--- 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/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 0.021 0.036 134.533 134.534
farming_run 1 2.0 133.933 133.935 134.503 134.507
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.466986E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.025 115.285 115.286
qs_energies 1 2.0 0.000 0.000 115.019 115.019
mp2_main 1 3.0 0.000 0.000 112.854 112.854
mp2_gpw_main 1 4.0 0.019 0.023 111.857 111.858
mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 92.858 93.205
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 54.868 55.215
mp2_eri_3c_integrate_gpw 272 7.0 0.154 0.169 41.317 46.420
get_2c_integrals 1 6.0 0.008 0.009 37.179 37.816
integrate_v_rspace 273 8.0 0.436 0.450 24.736 29.659
pw_transfer 6555 10.6 0.373 0.389 27.456 28.012
fft_wrap_pw1pw2 5465 11.4 0.046 0.048 26.088 26.480
grid_integrate_task_list 273 9.0 20.549 25.938 20.549 25.938
fft_wrap_pw1pw2_100 2178 12.4 1.231 1.445 23.607 24.026
compute_2c_integrals 1 7.0 0.002 0.002 19.732 19.733
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.976 19.457
mp2_eri_2c_integrate_gpw 1 9.0 2.371 2.446 18.974 19.454
rpa_ri_compute_en 1 5.0 0.019 0.019 18.893 19.025
cp_fm_cholesky_decompose 12 8.2 17.378 18.001 17.378 18.001
cholesky_decomp 1 7.0 0.000 0.000 16.282 16.912
fft3d_s 5443 13.4 16.144 16.492 16.166 16.514
ao_to_mo_and_store_B_mult_1 272 7.0 10.718 15.293 10.718 15.293
calculate_wavefunction 272 8.0 5.401 5.543 12.512 13.142
rpa_num_int 1 6.0 0.000 0.000 10.634 10.635
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.594 10.627
calc_mat_Q 8 8.0 0.000 0.000 9.467 9.571
contract_S_to_Q 8 9.0 0.000 0.000 8.887 8.990
calc_potential_gpw 544 9.5 0.005 0.005 8.278 8.681
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.275 8.579
parallel_gemm_fm 14 9.1 0.000 0.000 8.483 8.569
parallel_gemm_fm_cosma 14 10.1 8.483 8.569 8.483 8.569
potential_pw2rs 545 10.0 0.108 0.109 7.716 8.348
create_integ_mat 1 6.0 0.006 0.008 7.816 7.816
collocate_single_gaussian 272 10.0 0.039 0.042 7.516 7.777
array2fm 1 7.0 0.000 0.000 6.912 7.245
pw_scatter_s 2720 13.7 4.420 4.567 4.420 4.567
pw_gather_s 2722 13.2 3.882 4.266 3.882 4.266
array2fm_buffer_send 1 8.0 2.988 3.146 2.988 3.146
pw_poisson_solve 545 10.5 1.103 1.146 2.179 2.377
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.857932, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2809.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.030 0.039 401.026 401.027
farming_run 1 2.0 399.672 399.685 400.975 400.980
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.227526E+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 28402590.
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 0.011 0.031 209.809 209.810
qs_energies 1 2.0 0.000 0.000 209.551 209.573
scf_env_do_scf 1 3.0 0.000 0.000 106.505 106.505
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.464 105.473
rebuild_ks_matrix 4 6.0 0.000 0.000 105.463 105.472
qs_ks_build_kohn_sham_matrix 4 7.0 0.059 0.068 105.463 105.472
hfx_ks_matrix 4 8.0 0.001 0.001 105.014 105.018
integrate_four_center 4 9.0 0.144 0.461 105.013 105.018
mp2_main 1 3.0 0.000 0.000 102.717 102.739
mp2_gpw_main 1 4.0 0.031 0.044 101.681 101.704
integrate_four_center_main 4 10.0 0.095 0.512 96.574 99.164
integrate_four_center_bin 265 11.0 96.480 99.159 96.480 99.159
init_scf_loop 1 4.0 0.000 0.000 92.304 92.305
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 74.575 75.706
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.099 55.230
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.159 41.652 46.809
integrate_v_rspace 95 8.0 0.398 0.570 28.087 33.089
pw_transfer 2240 10.6 0.144 0.173 29.982 30.443
fft_wrap_pw1pw2 1868 11.4 0.018 0.022 28.985 29.386
ao_to_mo_and_store_B_mult_1 91 7.0 10.773 28.995 10.773 28.995
mp2_ri_gpw_compute_en 1 5.0 0.057 0.075 26.958 28.797
grid_integrate_task_list 95 9.0 23.313 28.506 23.313 28.506
fft_wrap_pw1pw2_100 730 12.4 1.289 1.474 26.672 27.038
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.834 1.907 25.184 25.193
get_2c_integrals 1 6.0 0.000 0.000 20.389 20.413
compute_2c_integrals 1 7.0 0.002 0.003 19.377 19.379
compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.917 19.216
mp2_eri_2c_integrate_gpw 1 9.0 1.738 1.893 18.916 19.215
fft3d_s 1823 13.4 18.426 18.930 18.439 18.943
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.199 14.199
calculate_wavefunction 91 8.0 2.013 2.042 9.745 10.002
mp2_ri_gpw_compute_en_expansio 172 7.0 0.558 0.594 8.823 9.463
potential_pw2rs 186 10.0 0.033 0.035 8.711 9.325
local_gemm 172 8.0 8.265 8.890 8.265 8.890
mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.516 8.133 8.838
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.274 8.631
calc_potential_gpw 182 9.5 0.002 0.002 7.931 8.155
collocate_single_gaussian 91 10.0 0.017 0.022 7.902 8.102
mp_sendrecv_dm3 2068 8.0 6.173 6.850 6.173 6.850
mp2_ri_gpw_compute_en_ener 172 7.0 6.349 6.433 6.349 6.433
pw_gather_s 912 13.2 4.928 5.568 4.928 5.568
mp_sync 37 10.5 3.073 5.158 3.073 5.158
pw_scatter_s 910 13.7 3.935 4.287 3.935 4.287
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.676428, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1514.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 451.518464E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62379.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083
MP_SendRecv 22610 5520.
MP_ISendRecv 22610 5520.
MP_Wait 37876
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.040 57.673 57.674
qs_mol_dyn_low 1 2.0 0.004 0.012 56.895 57.188
qs_forces 11 3.9 0.003 0.004 56.463 56.464
qs_energies 11 4.9 0.001 0.002 54.856 54.871
scf_env_do_scf 11 5.9 0.001 0.004 48.083 48.083
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 45.685 45.685
qs_scf_new_mos 108 7.5 0.000 0.001 34.504 34.812
qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.503 34.812
dbcsr_multiply_generic 2286 12.5 0.094 0.098 34.156 34.564
ot_scf_mini 108 9.5 0.002 0.002 32.774 32.964
velocity_verlet 10 3.0 0.003 0.010 28.133 28.143
multiply_cannon 2286 13.5 0.186 0.195 26.271 28.021
multiply_cannon_loop 2286 14.5 1.480 1.567 25.372 27.104
ot_mini 108 10.5 0.001 0.001 19.535 19.781
qs_ot_get_derivative 108 11.5 0.001 0.001 16.516 16.692
mp_waitall_1 245248 16.5 8.780 14.952 8.780 14.952
multiply_cannon_metrocomm3 54864 15.5 0.068 0.073 5.984 12.962
multiply_cannon_multrec 54864 15.5 4.238 6.537 7.764 11.216
qs_ot_get_p 119 10.4 0.001 0.001 8.539 8.817
rebuild_ks_matrix 119 8.3 0.000 0.000 8.497 8.620
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.032 8.497 8.620
qs_ks_update_qs_env 119 7.6 0.001 0.001 7.468 7.584
mp_sum_l 7287 12.8 5.345 7.157 5.345 7.157
multiply_cannon_sync_h2d 54864 15.5 5.869 6.905 5.869 6.905
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.832 6.261
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.625 5.662
init_scf_run 11 5.9 0.000 0.001 5.409 5.410
scf_env_initial_rho_setup 11 6.9 0.000 0.000 5.409 5.410
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.316 5.402
sum_up_and_integrate 119 10.3 0.012 0.014 4.976 4.996
integrate_v_rspace 119 11.3 0.002 0.003 4.964 4.985
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.866 4.981
calculate_rho_elec 119 8.7 0.012 0.017 4.866 4.980
dbcsr_mm_accdrv_process 76910 16.1 1.129 1.788 3.447 4.806
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.790 4.790
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.501 4.503
cp_fm_redistribute_end 50 14.0 2.292 4.464 2.304 4.470
cp_fm_diag_elpa_base 50 14.0 2.155 4.334 2.162 4.345
rs_pw_transfer 974 11.9 0.012 0.013 3.276 3.404
calculate_dm_sparse 119 9.5 0.000 0.001 3.114 3.276
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.935 3.140
apply_single 119 13.6 0.000 0.000 2.934 3.140
calculate_first_density_matrix 1 7.0 0.000 0.001 2.967 2.974
jit_kernel_multiply 13 15.8 2.259 2.931 2.259 2.931
density_rs2pw 119 9.7 0.004 0.004 2.754 2.861
multiply_cannon_metrocomm1 54864 15.5 0.053 0.058 1.777 2.790
ot_diis_step 108 11.5 0.006 0.006 2.742 2.743
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.638 2.640
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.469 2.536
init_scf_loop 11 6.9 0.000 0.000 2.369 2.370
wfi_extrapolate 11 7.9 0.001 0.001 2.360 2.361
pw_transfer 1439 11.6 0.052 0.057 2.241 2.347
potential_pw2rs 119 12.3 0.004 0.004 2.276 2.325
make_m2s 4572 13.5 0.053 0.055 2.234 2.321
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.262 2.313
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 2.166 2.273
make_images 4572 14.5 0.133 0.138 2.152 2.238
acc_transpose_blocks 54864 15.5 0.228 0.250 1.749 2.207
grid_integrate_task_list 119 12.3 2.016 2.138 2.016 2.138
mp_sum_d 4135 12.0 1.393 1.976 1.393 1.976
fft3d_ps 1201 14.6 0.373 0.484 1.808 1.919
fft_wrap_pw1pw2_140 487 13.2 0.185 0.203 1.646 1.753
mp_alltoall_d11v 2130 13.8 1.556 1.689 1.556 1.689
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.567 1.591
grid_collocate_task_list 119 9.7 1.351 1.440 1.351 1.440
mp_waitany 12084 13.8 1.298 1.426 1.298 1.426
prepare_preconditioner 11 7.9 0.000 0.000 1.199 1.241
make_preconditioner 11 8.9 0.000 0.000 1.199 1.241
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.139 1.189
dbcsr_dot_sd 1205 11.9 0.049 0.060 0.786 1.188
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=57.674000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=430.545455, yerr=0.655555
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/04/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 57.173320E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3066240 0.0% 0.0% 100.0%
average stack size 0.0 0.0 47.9
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 487.514112E+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 913371.
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 0.019 0.060 44.341 44.343
qs_mol_dyn_low 1 2.0 0.003 0.004 43.600 43.642
qs_forces 11 3.9 0.002 0.003 43.299 43.299
qs_energies 11 4.9 0.009 0.059 41.507 41.517
scf_env_do_scf 11 5.9 0.001 0.002 35.409 35.412
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 32.547 32.547
dbcsr_multiply_generic 2286 12.5 0.102 0.105 23.529 24.125
qs_scf_new_mos 108 7.5 0.001 0.001 22.219 22.477
qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.218 22.477
ot_scf_mini 108 9.5 0.003 0.004 21.265 21.440
velocity_verlet 10 3.0 0.001 0.001 20.365 20.371
multiply_cannon 2286 13.5 0.212 0.227 17.434 19.359
multiply_cannon_loop 2286 14.5 0.901 0.975 16.112 18.245
ot_mini 108 10.5 0.001 0.001 13.079 13.319
mp_waitall_1 200699 16.5 6.793 12.381 6.793 12.381
qs_ot_get_derivative 108 11.5 0.001 0.001 10.501 10.675
multiply_cannon_metrocomm3 27432 15.5 0.067 0.069 4.616 10.490
multiply_cannon_multrec 27432 15.5 1.980 4.440 6.287 9.367
rebuild_ks_matrix 119 8.3 0.000 0.000 7.883 8.064
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.883 8.063
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.973 7.137
dbcsr_mm_accdrv_process 47894 16.0 3.165 5.504 4.237 6.319
qs_ot_get_p 119 10.4 0.001 0.001 5.126 5.373
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.934 5.118
sum_up_and_integrate 119 10.3 0.024 0.028 4.816 4.823
mp_sum_l 7287 12.8 2.732 4.815 2.732 4.815
integrate_v_rspace 119 11.3 0.002 0.003 4.791 4.800
init_scf_run 11 5.9 0.000 0.001 4.781 4.781
scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.781 4.781
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.448 4.654
apply_single 119 13.6 0.000 0.000 3.448 4.654
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.428 4.481
calculate_rho_elec 119 8.7 0.021 0.024 4.428 4.481
rs_pw_transfer 974 11.9 0.010 0.011 3.558 4.065
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.464 3.492
make_m2s 4572 13.5 0.052 0.054 2.949 3.277
density_rs2pw 119 9.7 0.004 0.004 2.689 3.225
make_images 4572 14.5 0.201 0.238 2.860 3.186
calculate_first_density_matrix 1 7.0 0.004 0.032 3.103 3.105
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.981 2.982
init_scf_loop 11 6.9 0.001 0.004 2.836 2.839
multiply_cannon_sync_h2d 27432 15.5 2.145 2.729 2.145 2.729
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.587 2.589
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.564 2.565
jit_kernel_multiply 11 16.0 1.021 2.555 1.021 2.555
cp_fm_redistribute_end 50 14.0 1.297 2.525 1.302 2.528
potential_pw2rs 119 12.3 0.006 0.006 2.492 2.518
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.408 2.498
ot_diis_step 108 11.5 0.011 0.011 2.496 2.497
cp_fm_diag_elpa_base 50 14.0 1.187 2.411 1.218 2.450
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.310 2.358
calculate_dm_sparse 119 9.5 0.000 0.001 2.156 2.240
pw_transfer 1439 11.6 0.066 0.069 2.159 2.195
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.067 2.105
acc_transpose_blocks 27432 15.5 0.110 0.114 1.242 1.929
make_images_data 4572 15.5 0.045 0.051 1.314 1.921
grid_integrate_task_list 119 12.3 1.840 1.917 1.840 1.917
prepare_preconditioner 11 7.9 0.000 0.000 1.830 1.858
make_preconditioner 11 8.9 0.000 0.001 1.830 1.858
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.714 1.770
hybrid_alltoall_any 4725 16.4 0.051 0.111 1.137 1.687
fft3d_ps 1201 14.6 0.520 0.580 1.617 1.653
mp_allgather_i34 2286 14.5 0.756 1.621 0.756 1.621
wfi_extrapolate 11 7.9 0.001 0.001 1.614 1.614
fft_wrap_pw1pw2_140 487 13.2 0.203 0.214 1.507 1.547
mp_alltoall_d11v 2130 13.8 1.387 1.515 1.387 1.515
grid_collocate_task_list 119 9.7 1.270 1.396 1.270 1.396
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.295 1.340
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.318 1.332
acc_transpose_blocks_kernels 27432 16.5 0.182 0.269 0.694 1.294
mp_sum_d 4135 12.0 0.709 1.143 0.709 1.143
rs_pw_transfer_RS2PW_140 130 11.5 0.169 0.190 0.596 1.125
rs_pw_transfer_PW2RS_50 119 14.3 0.583 0.602 0.970 1.118
make_images_sizes 4572 15.5 0.005 0.005 0.802 1.112
mp_alltoall_i44 4572 16.5 0.797 1.107 0.797 1.107
mp_waitany 5720 13.7 0.537 1.065 0.537 1.065
jit_kernel_transpose 5 15.5 0.512 1.025 0.512 1.025
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 0.994 0.994
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.969 0.985
mp_alltoall_z22v 1201 16.6 0.824 0.907 0.824 0.907
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=44.343000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.454545, yerr=1.157084
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 521.035776E+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 1607886.
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 0.121 0.456 37.795 37.796
qs_mol_dyn_low 1 2.0 0.004 0.037 36.645 36.658
qs_forces 11 3.9 0.006 0.034 36.548 36.550
qs_energies 11 4.9 0.003 0.015 34.846 34.850
scf_env_do_scf 11 5.9 0.001 0.002 28.958 28.958
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.950 25.950
dbcsr_multiply_generic 2286 12.5 0.097 0.106 17.921 18.014
velocity_verlet 10 3.0 0.006 0.010 17.083 17.086
qs_scf_new_mos 108 7.5 0.001 0.001 16.501 16.523
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.500 16.522
ot_scf_mini 108 9.5 0.003 0.004 15.736 15.747
multiply_cannon 2286 13.5 0.196 0.202 13.860 14.600
multiply_cannon_loop 2286 14.5 0.636 0.665 12.963 13.747
ot_mini 108 10.5 0.001 0.001 9.377 9.397
qs_ot_get_derivative 108 11.5 0.001 0.001 7.828 7.838
multiply_cannon_multrec 18288 15.5 1.957 2.904 7.333 7.642
rebuild_ks_matrix 119 8.3 0.000 0.000 7.075 7.091
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.075 7.091
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.256 6.272
dbcsr_mm_accdrv_process 38222 16.0 4.131 6.086 5.291 6.143
mp_waitall_1 158411 16.6 3.402 4.630 3.402 4.630
sum_up_and_integrate 119 10.3 0.032 0.032 4.601 4.605
integrate_v_rspace 119 11.3 0.003 0.003 4.569 4.577
init_scf_run 11 5.9 0.000 0.001 4.475 4.475
scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.475 4.475
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.224 4.233
calculate_rho_elec 119 8.7 0.031 0.031 4.224 4.232
qs_ot_get_p 119 10.4 0.001 0.001 4.078 4.096
rs_pw_transfer 974 11.9 0.009 0.010 3.381 3.619
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.936 3.591
calculate_first_density_matrix 1 7.0 0.003 0.016 3.052 3.053
init_scf_loop 11 6.9 0.007 0.031 2.985 2.986
density_rs2pw 119 9.7 0.004 0.004 2.674 2.927
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.807 2.812
make_m2s 4572 13.5 0.044 0.045 2.389 2.556
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.507 2.507
make_images 4572 14.5 0.192 0.203 2.305 2.470
jit_kernel_multiply 10 15.8 1.109 2.458 1.109 2.458
multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.434 2.452
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.109 2.446
apply_single 119 13.6 0.000 0.000 2.109 2.446
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.350 2.354
potential_pw2rs 119 12.3 0.007 0.008 2.314 2.331
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.178 2.188
cp_fm_diag_elpa_base 50 14.0 2.148 2.164 2.175 2.185
pw_transfer 1439 11.6 0.066 0.070 2.153 2.167
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.109 2.121
prepare_preconditioner 11 7.9 0.000 0.000 2.088 2.090
make_preconditioner 11 8.9 0.000 0.001 2.088 2.090
mp_sum_l 7287 12.8 1.605 2.084 1.605 2.084
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.060 2.074
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.923 2.016
calculate_dm_sparse 119 9.5 0.000 0.001 1.981 2.003
grid_integrate_task_list 119 12.3 1.801 1.895 1.801 1.895
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.764 1.770
multiply_cannon_sync_h2d 18288 15.5 1.394 1.595 1.394 1.595
fft3d_ps 1201 14.6 0.528 0.544 1.548 1.571
ot_diis_step 108 11.5 0.011 0.011 1.522 1.522
fft_wrap_pw1pw2_140 487 13.2 0.253 0.261 1.505 1.519
grid_collocate_task_list 119 9.7 1.242 1.385 1.242 1.385
wfi_extrapolate 11 7.9 0.001 0.001 1.365 1.365
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.327 1.332
acc_transpose_blocks 18288 15.5 0.076 0.077 1.276 1.292
make_images_data 4572 15.5 0.045 0.049 1.043 1.286
hybrid_alltoall_any 4725 16.4 0.055 0.115 0.886 1.081
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.026 1.028
mp_alltoall_d11v 2130 13.8 0.865 1.006 0.865 1.006
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.946 0.971
cp_fm_cholesky_invert 11 10.9 0.912 0.916 0.912 0.916
mp_waitany 9880 13.7 0.631 0.905 0.631 0.905
mp_alltoall_z22v 1201 16.6 0.844 0.905 0.844 0.905
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.893 0.896
rs_pw_transfer_RS2PW_140 130 11.5 0.121 0.125 0.615 0.868
make_images_sizes 4572 15.5 0.005 0.005 0.608 0.859
mp_alltoall_i44 4572 16.5 0.603 0.854 0.603 0.854
acc_transpose_blocks_kernels 18288 16.5 0.210 0.217 0.825 0.835
mp_sendrecv_dv 11067 12.7 0.791 0.806 0.791 0.806
dbcsr_complete_redistribute 329 12.2 0.105 0.169 0.656 0.787
rs_pw_transfer_PW2RS_50 119 14.3 0.399 0.410 0.720 0.768
mp_allgather_i34 2286 14.5 0.356 0.760 0.356 0.760
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=37.796000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=495.636364, yerr=1.871933
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 562.028544E+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 0.018 0.027 38.893 38.894
qs_mol_dyn_low 1 2.0 0.003 0.004 38.645 38.653
qs_forces 11 3.9 0.002 0.003 38.587 38.587
qs_energies 11 4.9 0.001 0.001 36.776 36.782
scf_env_do_scf 11 5.9 0.000 0.001 30.974 30.976
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 27.176 27.177
dbcsr_multiply_generic 2286 12.5 0.100 0.104 19.438 19.584
velocity_verlet 10 3.0 0.002 0.002 19.374 19.376
qs_scf_new_mos 108 7.5 0.001 0.001 17.688 17.747
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.687 17.746
ot_scf_mini 108 9.5 0.002 0.003 16.723 16.774
multiply_cannon 2286 13.5 0.222 0.255 15.263 15.756
multiply_cannon_loop 2286 14.5 0.942 0.975 14.234 14.599
ot_mini 108 10.5 0.001 0.001 9.921 9.985
multiply_cannon_multrec 27432 15.5 2.475 3.203 9.075 9.538
qs_ot_get_derivative 108 11.5 0.001 0.001 8.057 8.110
dbcsr_mm_accdrv_process 47916 15.9 5.675 7.727 6.510 7.781
rebuild_ks_matrix 119 8.3 0.000 0.000 7.220 7.287
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 7.220 7.286
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.418 6.476
init_scf_run 11 5.9 0.000 0.001 4.421 4.421
scf_env_initial_rho_setup 11 6.9 0.000 0.000 4.421 4.421
sum_up_and_integrate 119 10.3 0.036 0.039 4.349 4.358
integrate_v_rspace 119 11.3 0.003 0.003 4.313 4.322
qs_ot_get_p 119 10.4 0.001 0.001 4.081 4.156
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.109 4.137
calculate_rho_elec 119 8.7 0.040 0.046 4.108 4.137
init_scf_loop 11 6.9 0.000 0.000 3.776 3.776
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.920 3.316
mp_waitall_1 137007 16.6 2.497 3.048 2.497 3.048
rs_pw_transfer 974 11.9 0.009 0.010 2.813 3.011
prepare_preconditioner 11 7.9 0.000 0.000 2.863 2.872
make_preconditioner 11 8.9 0.000 0.000 2.863 2.872
calculate_first_density_matrix 1 7.0 0.000 0.000 2.868 2.870
make_m2s 4572 13.5 0.054 0.055 2.667 2.802
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.460 2.792
make_images 4572 14.5 0.270 0.333 2.561 2.696
density_rs2pw 119 9.7 0.004 0.004 2.466 2.659
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.594 2.603
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.317 2.318
pw_transfer 1439 11.6 0.066 0.070 2.235 2.276
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.252 2.252
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.070 2.204
apply_single 119 13.6 0.000 0.000 2.070 2.203
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.143 2.187
calculate_dm_sparse 119 9.5 0.000 0.000 2.065 2.140
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.118 2.136
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.097 2.124
potential_pw2rs 119 12.3 0.008 0.009 2.053 2.065
jit_kernel_multiply 9 16.1 0.775 1.971 0.775 1.971
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.923 1.932
grid_integrate_task_list 119 12.3 1.833 1.930 1.833 1.930
cp_fm_diag_elpa_base 50 14.0 1.879 1.896 1.920 1.929
ot_diis_step 108 11.5 0.012 0.012 1.821 1.822
fft_wrap_pw1pw2_140 487 13.2 0.288 0.302 1.696 1.742
acc_transpose_blocks 27432 15.5 0.111 0.113 1.640 1.735
fft3d_ps 1201 14.6 0.558 0.605 1.581 1.610
wfi_extrapolate 11 7.9 0.001 0.001 1.485 1.485
mp_sum_l 7287 12.8 1.078 1.397 1.078 1.397
grid_collocate_task_list 119 9.7 1.248 1.382 1.248 1.382
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.804 1.285
make_images_data 4572 15.5 0.044 0.048 1.073 1.273
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.235 1.246
cp_fm_upper_to_full 72 14.2 0.830 1.184 0.830 1.184
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.157 1.173
hybrid_alltoall_any 4725 16.4 0.062 0.151 0.883 1.157
dbcsr_complete_redistribute 329 12.2 0.120 0.145 0.877 1.154
acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 1.000 1.102
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.091 1.092
multiply_cannon_sync_h2d 27432 15.5 0.991 1.042 0.991 1.042
mp_alltoall_d11v 2130 13.8 0.889 1.016 0.889 1.016
cp_fm_cholesky_invert 11 10.9 0.967 0.971 0.967 0.971
mp_alltoall_z22v 1201 16.6 0.907 0.944 0.907 0.944
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.893 0.899
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.628 0.899
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.874
jit_kernel_transpose 5 15.6 0.732 0.839 0.732 0.839
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.894000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=533.363636, yerr=4.333227
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 608.817152E+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 0.012 0.031 31.542 31.542
qs_mol_dyn_low 1 2.0 0.003 0.003 31.321 31.329
qs_forces 11 3.9 0.002 0.002 31.263 31.264
qs_energies 11 4.9 0.001 0.001 29.483 29.486
scf_env_do_scf 11 5.9 0.000 0.001 24.121 24.121
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 21.282 21.283
velocity_verlet 10 3.0 0.002 0.002 15.883 15.886
dbcsr_multiply_generic 2286 12.5 0.100 0.105 13.595 13.691
qs_scf_new_mos 108 7.5 0.001 0.001 12.440 12.473
qs_scf_loop_do_ot 108 8.5 0.001 0.001 12.439 12.472
ot_scf_mini 108 9.5 0.002 0.002 11.705 11.731
multiply_cannon 2286 13.5 0.231 0.240 10.419 11.146
multiply_cannon_loop 2286 14.5 0.330 0.341 9.429 9.641
rebuild_ks_matrix 119 8.3 0.000 0.000 6.472 6.497
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.472 6.497
ot_mini 108 10.5 0.001 0.001 6.443 6.474
multiply_cannon_multrec 9144 15.5 1.604 1.858 6.086 6.358
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.778 5.801
qs_ot_get_derivative 108 11.5 0.001 0.001 5.072 5.098
dbcsr_mm_accdrv_process 12550 15.8 3.161 4.093 4.381 4.457
sum_up_and_integrate 119 10.3 0.037 0.042 4.048 4.053
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.019 4.026
calculate_rho_elec 119 8.7 0.060 0.061 4.018 4.025
integrate_v_rspace 119 11.3 0.003 0.003 4.011 4.016
init_scf_run 11 5.9 0.000 0.001 3.849 3.849
scf_env_initial_rho_setup 11 6.9 0.000 0.000 3.849 3.849
qs_ot_get_p 119 10.4 0.001 0.001 3.353 3.394
init_scf_loop 11 6.9 0.000 0.000 2.815 2.817
mp_waitall_1 115863 16.7 2.242 2.803 2.242 2.803
calculate_first_density_matrix 1 7.0 0.000 0.000 2.543 2.544
density_rs2pw 119 9.7 0.004 0.004 2.290 2.439
rs_pw_transfer 974 11.9 0.008 0.009 2.272 2.420
make_m2s 4572 13.5 0.034 0.035 2.198 2.383
make_images 4572 14.5 0.268 0.302 2.109 2.294
pw_transfer 1439 11.6 0.066 0.069 2.270 2.288
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.244 2.248
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.176 2.194
jit_kernel_multiply 10 15.6 1.183 2.142 1.183 2.142
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.013 2.014
prepare_preconditioner 11 7.9 0.000 0.000 1.995 2.001
make_preconditioner 11 8.9 0.000 0.000 1.995 2.001
grid_integrate_task_list 119 12.3 1.862 1.940 1.862 1.940
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.911 1.913
calculate_dm_sparse 119 9.5 0.000 0.000 1.885 1.906
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.865 1.900
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.780 1.795
fft_wrap_pw1pw2_140 487 13.2 0.366 0.377 1.729 1.748
potential_pw2rs 119 12.3 0.010 0.011 1.728 1.737
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.721 1.731
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.657 1.664
cp_fm_diag_elpa_base 50 14.0 1.625 1.645 1.655 1.662
fft3d_ps 1201 14.6 0.563 0.575 1.508 1.528
grid_collocate_task_list 119 9.7 1.305 1.428 1.305 1.428
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.362 1.374
ot_diis_step 108 11.5 0.012 0.013 1.345 1.346
hybrid_alltoall_any 4725 16.4 0.063 0.177 0.964 1.325
make_images_data 4572 15.5 0.039 0.042 1.015 1.319
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.261
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.250 1.250
wfi_extrapolate 11 7.9 0.001 0.001 1.243 1.243
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.239
apply_single 119 13.6 0.000 0.000 1.210 1.238
mp_alltoall_d11v 2130 13.8 0.926 1.059 0.926 1.059
acc_transpose_blocks 9144 15.5 0.038 0.039 1.037 1.051
cp_fm_cholesky_invert 11 10.9 1.025 1.028 1.025 1.028
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.872 0.926
mp_alltoall_z22v 1201 16.6 0.819 0.858 0.819 0.858
mp_allgather_i34 2286 14.5 0.323 0.836 0.323 0.836
multiply_cannon_metrocomm1 9144 15.5 0.022 0.023 0.608 0.825
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.819 0.821
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.796 0.805
acc_transpose_blocks_kernels 9144 16.5 0.117 0.120 0.792 0.802
multiply_cannon_sync_h2d 9144 15.5 0.710 0.780 0.710 0.780
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.694 0.749
make_images_sizes 4572 15.5 0.005 0.005 0.498 0.725
mp_alltoall_i44 4572 16.5 0.494 0.720 0.494 0.720
mp_sum_l 7287 12.8 0.539 0.705 0.539 0.705
jit_kernel_transpose 5 15.6 0.675 0.685 0.675 0.685
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.372 0.676
dbcsr_complete_redistribute 329 12.2 0.170 0.183 0.626 0.656
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.542000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=574.909091, yerr=7.513074
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 750.735360E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 91440
MPI messages size (bytes):
total size 85.748679E+09
min size 0.000000E+00
max size 6.553600E+06
average size 937.758938E+03
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 21148 692256768
32768 < size <= 131072 19224 1259864064
131072 < size <= 4194304 41040 21941452800
4194304 < size <= 16777216 9456 61855174464
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63723.
MP_Allreduce 10154 429.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.022 0.052 47.507 47.508
qs_mol_dyn_low 1 2.0 0.003 0.005 46.451 46.460
qs_forces 11 3.9 0.020 0.022 46.391 46.392
qs_energies 11 4.9 0.001 0.001 44.308 44.313
scf_env_do_scf 11 5.9 0.001 0.001 36.046 36.047
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 27.860 27.861
velocity_verlet 10 3.0 0.002 0.002 24.773 24.778
dbcsr_multiply_generic 2286 12.5 0.100 0.103 20.818 21.284
multiply_cannon 2286 13.5 0.300 0.308 16.150 17.571
qs_scf_new_mos 108 7.5 0.001 0.001 17.410 17.500
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.409 17.499
multiply_cannon_loop 2286 14.5 0.344 0.350 14.790 16.392
ot_scf_mini 108 9.5 0.002 0.002 16.264 16.367
multiply_cannon_multrec 9144 15.5 3.509 5.197 9.439 9.979
ot_mini 108 10.5 0.001 0.001 9.747 9.887
init_scf_loop 11 6.9 0.000 0.000 8.158 8.159
rebuild_ks_matrix 119 8.3 0.000 0.000 7.729 7.908
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.728 7.907
qs_ot_get_derivative 108 11.5 0.001 0.001 7.651 7.758
dbcsr_mm_accdrv_process 12550 15.8 4.775 6.505 5.806 7.611
prepare_preconditioner 11 7.9 0.000 0.000 7.145 7.160
make_preconditioner 11 8.9 0.000 0.000 7.145 7.160
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.955 7.119
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.725 7.028
init_scf_run 11 5.9 0.000 0.001 6.182 6.182
scf_env_initial_rho_setup 11 6.9 0.000 0.000 6.182 6.182
mp_waitall_1 94719 16.7 3.963 6.027 3.963 6.027
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.635 4.770
calculate_rho_elec 119 8.7 0.118 0.121 4.634 4.769
calculate_first_density_matrix 1 7.0 0.000 0.000 4.566 4.586
cp_fm_upper_to_full 72 14.2 3.172 4.527 3.172 4.527
sum_up_and_integrate 119 10.3 0.064 0.066 4.371 4.377
integrate_v_rspace 119 11.3 0.003 0.003 4.306 4.313
multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 2.361 4.015
qs_ot_get_p 119 10.4 0.001 0.001 3.620 3.775
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.463 3.465
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.763 3.342
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.004 3.156
calculate_dm_sparse 119 9.5 0.000 0.000 3.056 3.109
pw_transfer 1439 11.6 0.069 0.069 2.972 2.982
dbcsr_complete_redistribute 329 12.2 0.358 0.367 2.103 2.908
make_m2s 4572 13.5 0.037 0.038 2.705 2.891
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.874 2.883
make_images 4572 14.5 0.353 0.385 2.585 2.772
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.376 2.683
apply_single 119 13.6 0.000 0.000 2.376 2.682
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.763 2.560
density_rs2pw 119 9.7 0.004 0.004 2.479 2.501
mp_sum_l 7287 12.8 1.434 2.392 1.434 2.392
fft_wrap_pw1pw2_140 487 13.2 0.616 0.622 2.366 2.379
qs_ot_p2m_diag 50 11.0 0.043 0.044 2.223 2.225
mp_alltoall_i22 627 13.8 1.507 2.213 1.507 2.213
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.414 2.209
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 2.074 2.103
grid_integrate_task_list 119 12.3 2.069 2.085 2.069 2.085
ot_diis_step 108 11.5 0.014 0.014 2.048 2.049
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.926 1.927
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.864 1.914
fft3d_ps 1201 14.6 0.596 0.606 1.891 1.898
rs_pw_transfer 974 11.9 0.009 0.009 1.862 1.885
jit_kernel_multiply 6 15.7 1.004 1.799 1.004 1.799
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.788 1.796
potential_pw2rs 119 12.3 0.014 0.015 1.709 1.713
cp_fm_cholesky_invert 11 10.9 1.694 1.697 1.694 1.697
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.602 1.602
cp_fm_diag_elpa_base 50 14.0 1.449 1.502 1.600 1.600
copy_dbcsr_to_fm 153 11.3 0.002 0.002 0.835 1.564
wfi_extrapolate 11 7.9 0.001 0.001 1.527 1.527
grid_collocate_task_list 119 9.7 1.515 1.523 1.515 1.523
hybrid_alltoall_any 4725 16.4 0.087 0.147 1.253 1.508
make_images_data 4572 15.5 0.043 0.045 1.217 1.490
mp_alltoall_d11v 2130 13.8 1.262 1.391 1.262 1.391
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.274 1.311
acc_transpose_blocks 9144 15.5 0.038 0.039 1.211 1.226
mp_alltoall_z22v 1201 16.6 1.159 1.185 1.159 1.185
dbcsr_desymmetrize_deep 153 12.3 0.044 0.047 0.438 1.171
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.116 1.133
multiply_cannon_sync_h2d 9144 15.5 1.044 1.053 1.044 1.053
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.986 1.035
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.986 1.001
acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.955 0.967
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=47.508000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=703.636364, yerr=14.398691
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/09/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 198.287135E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 8410880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 117.0
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 501.653504E+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 1702427.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.028 88.821 88.821
qs_mol_dyn_low 1 2.0 0.003 0.003 88.481 88.490
qs_forces 11 3.9 0.003 0.003 88.095 88.096
qs_energies 11 4.9 0.002 0.002 84.708 84.733
scf_env_do_scf 11 5.9 0.001 0.001 74.626 74.628
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 68.391 68.391
dbcsr_multiply_generic 2055 12.4 0.107 0.110 52.438 52.797
qs_scf_new_mos 99 7.5 0.000 0.001 49.560 49.648
qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.559 49.648
ot_scf_mini 99 9.5 0.002 0.002 47.111 47.192
velocity_verlet 10 3.0 0.030 0.219 46.217 46.246
multiply_cannon 2055 13.4 0.182 0.188 43.055 44.080
multiply_cannon_loop 2055 14.4 1.524 1.559 41.878 42.744
ot_mini 99 10.5 0.001 0.001 27.402 27.490
qs_ot_get_derivative 99 11.5 0.001 0.001 20.585 20.685
multiply_cannon_multrec 49320 15.4 12.393 13.013 17.392 18.279
rebuild_ks_matrix 110 8.3 0.000 0.000 15.778 15.900
qs_ks_build_kohn_sham_matrix 110 9.3 0.055 0.363 15.778 15.899
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.485 13.596
mp_waitall_1 220248 16.4 11.772 12.909 11.772 12.909
qs_ot_get_p 110 10.4 0.001 0.002 10.949 11.023
multiply_cannon_sync_h2d 49320 15.4 10.242 10.769 10.242 10.769
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 8.042 8.552
sum_up_and_integrate 110 10.3 0.036 0.043 7.894 8.159
integrate_v_rspace 110 11.3 0.003 0.003 7.857 8.129
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.230 7.879
apply_single 110 13.6 0.000 0.000 7.230 7.878
multiply_cannon_metrocomm3 49320 15.4 0.079 0.082 6.600 7.690
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.558 7.680
calculate_rho_elec 110 8.6 0.021 0.026 7.557 7.679
init_scf_run 11 5.9 0.000 0.001 7.557 7.557
scf_env_initial_rho_setup 11 6.9 0.000 0.001 7.556 7.557
qs_ot_p2m_diag 48 11.0 0.012 0.018 7.508 7.544
ot_diis_step 99 11.5 0.005 0.006 6.595 6.596
cp_dbcsr_syevd 48 12.0 0.003 0.003 6.568 6.568
init_scf_loop 11 6.9 0.000 0.000 6.192 6.193
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.883 5.911
cp_fm_diag_elpa_base 48 14.0 5.864 5.893 5.881 5.910
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.621 5.670
rs_pw_transfer 902 11.9 0.012 0.013 4.862 5.352
mp_sum_l 6594 12.7 4.510 5.231 4.510 5.231
dbcsr_mm_accdrv_process 87628 16.1 1.927 2.005 4.874 5.196
density_rs2pw 110 9.6 0.004 0.005 4.244 4.865
make_m2s 4110 13.4 0.060 0.064 4.412 4.535
make_images 4110 14.4 0.178 0.191 4.316 4.441
wfi_extrapolate 11 7.9 0.001 0.001 4.330 4.330
pw_transfer 1331 11.6 0.056 0.067 3.868 4.197
calculate_dm_sparse 110 9.5 0.001 0.001 4.034 4.128
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.779 4.109
multiply_cannon_metrocomm1 49320 15.4 0.062 0.065 2.740 4.106
prepare_preconditioner 11 7.9 0.000 0.000 3.933 3.949
make_preconditioner 11 8.9 0.000 0.000 3.933 3.949
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.793 3.798
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.685 3.741
potential_pw2rs 110 12.3 0.006 0.007 3.356 3.673
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.438 3.502
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.406 3.464
fft_wrap_pw1pw2_140 451 13.1 0.452 0.501 3.080 3.420
grid_integrate_task_list 110 12.3 3.232 3.401 3.232 3.401
fft3d_ps 1111 14.6 0.783 0.872 2.971 3.272
calculate_first_density_matrix 1 7.0 0.000 0.001 3.096 3.099
mp_alltoall_d11v 2046 13.8 2.337 2.814 2.337 2.814
jit_kernel_multiply 13 15.9 2.673 2.772 2.673 2.772
mp_waitany 14300 13.8 2.076 2.750 2.076 2.750
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.426 2.450
grid_collocate_task_list 110 9.6 2.155 2.448 2.155 2.448
acc_transpose_blocks 49320 15.4 0.212 0.219 2.247 2.403
cp_fm_cholesky_invert 11 10.9 2.223 2.227 2.223 2.227
mp_alltoall_z22v 1111 16.6 1.814 2.214 1.814 2.214
make_images_data 4110 15.4 0.043 0.046 1.918 2.124
hybrid_alltoall_any 4261 16.3 0.083 0.481 1.651 1.979
mp_sum_d 3889 11.9 1.410 1.960 1.410 1.960
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.894 1.929
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=88.821000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.181818, yerr=2.979267
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 587.923456E+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 3608167.
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 0.012 0.031 73.747 73.748
qs_mol_dyn_low 1 2.0 0.003 0.004 73.353 73.503
qs_forces 11 3.9 0.003 0.003 73.271 73.272
qs_energies 11 4.9 0.001 0.002 69.844 69.847
scf_env_do_scf 11 5.9 0.000 0.001 60.728 60.731
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 52.367 52.368
dbcsr_multiply_generic 2055 12.4 0.117 0.120 39.257 39.414
velocity_verlet 10 3.0 0.001 0.002 38.106 38.108
qs_scf_new_mos 99 7.5 0.001 0.001 35.105 35.285
qs_scf_loop_do_ot 99 8.5 0.001 0.001 35.104 35.285
ot_scf_mini 99 9.5 0.003 0.003 33.410 33.601
multiply_cannon 2055 13.4 0.221 0.244 32.076 33.248
multiply_cannon_loop 2055 14.4 0.920 0.941 30.653 31.536
ot_mini 99 10.5 0.001 0.001 19.373 19.552
multiply_cannon_multrec 24660 15.4 7.676 9.360 14.478 16.329
rebuild_ks_matrix 110 8.3 0.000 0.000 14.334 14.488
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 14.334 14.487
qs_ot_get_derivative 99 11.5 0.001 0.001 13.488 13.675
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.618 12.759
mp_waitall_1 176588 16.5 8.356 10.930 8.356 10.930
init_scf_loop 11 6.9 0.000 0.000 8.319 8.320
multiply_cannon_sync_h2d 24660 15.4 7.042 8.296 7.042 8.296
multiply_cannon_metrocomm3 24660 15.4 0.067 0.070 5.406 8.244
qs_ot_get_p 110 10.4 0.001 0.001 7.295 7.525
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.620 7.242
apply_single 110 13.6 0.000 0.001 6.620 7.242
sum_up_and_integrate 110 10.3 0.052 0.058 7.087 7.098
integrate_v_rspace 110 11.3 0.002 0.003 7.035 7.048
dbcsr_mm_accdrv_process 52282 16.1 4.735 5.910 6.640 6.952
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.748 6.760
calculate_rho_elec 110 8.6 0.040 0.048 6.747 6.760
init_scf_run 11 5.9 0.000 0.001 6.669 6.669
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.668 6.669
prepare_preconditioner 11 7.9 0.000 0.000 6.227 6.245
make_preconditioner 11 8.9 0.000 0.000 6.227 6.245
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.793 5.961
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 5.087 5.898
ot_diis_step 99 11.5 0.010 0.010 5.834 5.834
qs_ot_p2m_diag 48 11.0 0.029 0.044 5.243 5.263
make_m2s 4110 13.4 0.057 0.060 4.678 5.190
make_images 4110 14.4 0.401 0.448 4.569 5.076
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.784 4.784
density_rs2pw 110 9.6 0.004 0.005 3.798 4.334
rs_pw_transfer 902 11.9 0.013 0.014 3.606 4.221
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.105 4.119
pw_transfer 1331 11.6 0.067 0.075 3.948 4.116
cp_fm_diag_elpa_base 48 14.0 4.049 4.071 4.102 4.115
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.841 4.010
wfi_extrapolate 11 7.9 0.001 0.001 3.732 3.732
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.586 3.588
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.350 3.440
grid_integrate_task_list 110 12.3 3.151 3.397 3.151 3.397
fft_wrap_pw1pw2_140 451 13.1 0.522 0.538 3.152 3.321
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.201 3.249
make_images_data 4110 15.4 0.046 0.051 2.552 3.120
hybrid_alltoall_any 4261 16.3 0.103 0.446 2.213 3.062
calculate_dm_sparse 110 9.5 0.001 0.001 3.018 3.053
cp_fm_cholesky_invert 11 10.9 3.018 3.025 3.018 3.025
fft3d_ps 1111 14.6 1.105 1.330 2.813 2.996
potential_pw2rs 110 12.3 0.008 0.009 2.820 2.851
calculate_first_density_matrix 1 7.0 0.000 0.000 2.822 2.825
jit_kernel_multiply 11 16.2 1.557 2.663 1.557 2.663
grid_collocate_task_list 110 9.6 2.096 2.544 2.096 2.544
mp_sum_l 6594 12.7 1.874 2.484 1.874 2.484
mp_alltoall_d11v 2046 13.8 1.947 2.358 1.947 2.358
qs_ot_get_orbitals 99 10.5 0.001 0.001 2.015 2.038
mp_waitany 10164 13.8 1.291 1.929 1.291 1.929
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.903 1.905
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.874 1.887
mp_allgather_i34 2055 14.4 0.752 1.849 0.752 1.849
multiply_cannon_metrocomm4 22605 15.4 0.078 0.081 0.784 1.706
acc_transpose_blocks 24660 15.4 0.112 0.115 1.548 1.624
mp_irecv_dv 57340 16.2 0.657 1.582 0.657 1.582
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.567 1.581
cp_fm_cholesky_decompose 22 10.9 1.560 1.565 1.560 1.565
rs_pw_transfer_RS2PW_140 121 11.5 0.208 0.219 0.993 1.564
mp_alltoall_z22v 1111 16.6 1.423 1.540 1.423 1.540
dbcsr_complete_redistribute 325 12.2 0.237 0.290 1.250 1.526
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.386 1.491
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=73.748000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=555.000000, yerr=7.298817
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 662.528000E+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 0.067 0.398 65.099 65.100
qs_mol_dyn_low 1 2.0 0.003 0.004 64.354 64.365
qs_forces 11 3.9 0.003 0.003 64.286 64.288
qs_energies 11 4.9 0.015 0.015 60.998 61.002
scf_env_do_scf 11 5.9 0.000 0.001 52.136 52.137
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.571 42.572
velocity_verlet 10 3.0 0.001 0.002 34.105 34.107
dbcsr_multiply_generic 2055 12.4 0.117 0.124 30.103 30.379
qs_scf_new_mos 99 7.5 0.001 0.001 26.756 26.837
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.756 26.836
ot_scf_mini 99 9.5 0.002 0.003 25.507 25.612
multiply_cannon 2055 13.4 0.213 0.222 23.084 24.328
multiply_cannon_loop 2055 14.4 0.616 0.630 21.835 22.828
ot_mini 99 10.5 0.001 0.001 14.510 14.612
rebuild_ks_matrix 110 8.3 0.000 0.000 12.835 12.971
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.835 12.971
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.285 11.410
multiply_cannon_multrec 16440 15.4 4.019 4.995 10.399 11.318
qs_ot_get_derivative 99 11.5 0.001 0.001 10.104 10.207
mp_waitall_1 139946 16.5 7.475 10.169 7.475 10.169
init_scf_loop 11 6.9 0.000 0.000 9.526 9.527
prepare_preconditioner 11 7.9 0.000 0.000 7.394 7.410
make_preconditioner 11 8.9 0.000 0.001 7.394 7.410
multiply_cannon_metrocomm3 16440 15.4 0.042 0.046 4.331 7.134
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.667 7.048
sum_up_and_integrate 110 10.3 0.061 0.062 6.924 6.937
integrate_v_rspace 110 11.3 0.003 0.003 6.863 6.877
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.442 6.452
calculate_rho_elec 110 8.6 0.059 0.060 6.442 6.452
dbcsr_mm_accdrv_process 34862 16.1 4.992 5.890 6.233 6.423
init_scf_run 11 5.9 0.000 0.001 6.388 6.388
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.388 6.388
qs_ot_get_p 110 10.4 0.001 0.001 6.108 6.257
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.966 5.362
apply_single 110 13.6 0.000 0.000 4.966 5.361
make_m2s 4110 13.4 0.050 0.051 4.592 4.997
make_images 4110 14.4 0.395 0.514 4.477 4.882
density_rs2pw 110 9.6 0.004 0.005 3.461 4.626
qs_ot_p2m_diag 48 11.0 0.042 0.044 4.385 4.390
ot_diis_step 99 11.5 0.011 0.011 4.377 4.378
multiply_cannon_sync_h2d 16440 15.4 3.725 4.330 3.725 4.330
rs_pw_transfer 902 11.9 0.011 0.012 3.179 4.312
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.469 4.117
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.023 4.024
pw_transfer 1331 11.6 0.066 0.073 3.877 3.894
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.769 3.789
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.555 3.556
grid_integrate_task_list 110 12.3 3.160 3.424 3.160 3.424
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.392 3.403
cp_fm_diag_elpa_base 48 14.0 3.314 3.355 3.390 3.401
make_images_data 4110 15.4 0.043 0.047 2.602 3.227
fft_wrap_pw1pw2_140 451 13.1 0.640 0.648 3.166 3.185
calculate_first_density_matrix 1 7.0 0.000 0.000 3.174 3.176
hybrid_alltoall_any 4261 16.3 0.106 0.378 2.318 3.124
wfi_extrapolate 11 7.9 0.001 0.001 3.110 3.110
cp_fm_cholesky_invert 11 10.9 3.056 3.062 3.056 3.062
mp_sum_l 6594 12.7 2.125 2.869 2.125 2.869
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.750 2.789
potential_pw2rs 110 12.3 0.011 0.011 2.609 2.628
fft3d_ps 1111 14.6 1.092 1.104 2.587 2.601
calculate_dm_sparse 110 9.5 0.001 0.001 2.551 2.585
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.462 2.525
mp_alltoall_d11v 2046 13.8 1.951 2.512 1.951 2.512
grid_collocate_task_list 110 9.6 2.130 2.499 2.130 2.499
dbcsr_complete_redistribute 325 12.2 0.788 0.830 2.020 2.494
mp_waitany 17072 13.8 1.250 2.475 1.250 2.475
multiply_cannon_metrocomm4 14385 15.4 0.045 0.048 0.851 2.226
mp_irecv_dv 48980 15.7 0.782 2.106 0.782 2.106
rs_pw_transfer_RS2PW_140 121 11.5 0.179 0.183 0.934 2.089
jit_kernel_multiply 8 16.5 0.856 2.069 0.856 2.069
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.998 2.000
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.522 1.980
cp_fm_upper_to_full 70 14.2 1.403 1.815 1.403 1.815
cp_fm_cholesky_decompose 22 10.9 1.764 1.786 1.764 1.786
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.746 1.759
mp_allgather_i34 2055 14.4 0.569 1.658 0.569 1.658
acc_transpose_blocks 16440 15.4 0.073 0.076 1.307 1.540
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.488 1.500
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 1.365 1.482
rs_gather_matrices 110 12.3 0.232 0.260 1.015 1.481
mp_alltoall_z22v 1111 16.6 1.284 1.303 1.284 1.303
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=65.100000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=627.272727, yerr=8.853257
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 736.563200E+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 0.017 0.031 69.666 69.668
qs_mol_dyn_low 1 2.0 0.003 0.004 69.330 69.339
qs_forces 11 3.9 0.003 0.004 69.134 69.135
qs_energies 11 4.9 0.016 0.064 65.280 65.283
scf_env_do_scf 11 5.9 0.011 0.055 56.235 56.250
scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 43.757 43.757
velocity_verlet 10 3.0 0.001 0.002 38.660 38.667
dbcsr_multiply_generic 2055 12.4 0.113 0.118 30.381 30.576
qs_scf_new_mos 99 7.5 0.001 0.001 28.012 28.157
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.011 28.157
ot_scf_mini 99 9.5 0.003 0.004 26.365 26.478
multiply_cannon 2055 13.4 0.244 0.258 22.877 23.982
multiply_cannon_loop 2055 14.4 0.888 0.913 21.477 22.019
ot_mini 99 10.5 0.001 0.001 14.683 14.821
multiply_cannon_multrec 24660 15.4 4.247 6.910 12.834 14.116
rebuild_ks_matrix 110 8.3 0.000 0.000 13.025 13.129
qs_ks_build_kohn_sham_matrix 110 9.3 0.060 0.375 13.025 13.129
init_scf_loop 11 6.9 0.002 0.006 12.425 12.448
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.179 11.270
prepare_preconditioner 11 7.9 0.000 0.000 10.553 10.570
make_preconditioner 11 8.9 0.001 0.004 10.553 10.570
qs_ot_get_derivative 99 11.5 0.001 0.001 10.251 10.372
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.753 10.238
dbcsr_mm_accdrv_process 52304 16.0 7.258 8.633 8.431 9.397
sum_up_and_integrate 110 10.3 0.068 0.071 6.879 6.895
integrate_v_rspace 110 11.3 0.003 0.004 6.811 6.825
qs_ot_get_p 110 10.4 0.001 0.001 6.588 6.728
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.547 6.566
calculate_rho_elec 110 8.6 0.078 0.082 6.546 6.565
mp_waitall_1 121746 16.5 4.721 6.498 4.721 6.498
make_m2s 4110 13.4 0.059 0.060 5.862 6.166
init_scf_run 11 5.9 0.000 0.001 6.164 6.165
scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.164 6.165
make_images 4110 14.4 0.575 0.694 5.722 6.022
cp_fm_upper_to_full 70 14.2 3.357 4.890 3.357 4.890
qs_ot_p2m_diag 48 11.0 0.055 0.066 4.690 4.705
ot_diis_step 99 11.5 0.011 0.011 4.393 4.393
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.186 4.187
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.033 4.115
apply_single 110 13.6 0.000 0.000 4.033 4.115
pw_transfer 1331 11.6 0.066 0.076 3.975 4.017
dbcsr_complete_redistribute 325 12.2 0.416 0.452 2.755 3.931
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.869 3.915
density_rs2pw 110 9.6 0.004 0.004 3.381 3.905
rs_pw_transfer 902 11.9 0.010 0.011 3.186 3.763
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.531 3.541
cp_fm_diag_elpa_base 48 14.0 3.371 3.432 3.529 3.539
grid_integrate_task_list 110 12.3 3.282 3.515 3.282 3.515
calculate_dm_sparse 110 9.5 0.001 0.001 3.418 3.476
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.401 3.450
make_images_data 4110 15.4 0.045 0.049 2.971 3.385
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.173 3.328
multiply_cannon_sync_h2d 24660 15.4 3.194 3.328 3.194 3.328
fft_wrap_pw1pw2_140 451 13.1 0.668 0.692 3.238 3.289
qs_ot_get_derivative_diag 47 12.0 0.001 0.002 3.174 3.242
hybrid_alltoall_any 4261 16.3 0.121 0.460 2.468 3.227
cp_fm_cholesky_invert 11 10.9 3.138 3.147 3.138 3.147
wfi_extrapolate 11 7.9 0.001 0.001 3.134 3.134
multiply_cannon_metrocomm3 24660 15.4 0.036 0.038 1.362 3.132
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.791 2.934
calculate_first_density_matrix 1 7.0 0.001 0.002 2.895 2.918
mp_alltoall_i22 605 13.7 1.715 2.880 1.715 2.880
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.812 2.814
fft3d_ps 1111 14.6 1.086 1.117 2.630 2.652
potential_pw2rs 110 12.3 0.013 0.013 2.471 2.494
grid_collocate_task_list 110 9.6 2.224 2.490 2.224 2.490
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.439 2.473
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.309 2.310
mp_alltoall_d11v 2046 13.8 1.903 2.130 1.903 2.130
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.092 2.104
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 2.013 2.054
mp_waitany 13376 13.8 1.471 2.023 1.471 2.023
cp_fm_cholesky_decompose 22 10.9 1.837 1.877 1.837 1.877
acc_transpose_blocks 24660 15.4 0.104 0.107 1.781 1.802
jit_kernel_multiply 9 16.0 0.842 1.801 0.842 1.801
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.746 1.776
build_core_hamiltonian_matrix_ 11 4.9 0.002 0.011 1.615 1.708
mp_sum_l 6594 12.7 0.965 1.599 0.965 1.599
multiply_cannon_metrocomm4 20550 15.4 0.060 0.062 0.840 1.574
mp_allgather_i34 2055 14.4 0.500 1.553 0.500 1.553
mp_irecv_dv 62702 16.1 0.739 1.492 0.739 1.492
rs_pw_transfer_RS2PW_140 121 11.5 0.172 0.178 0.869 1.413
mp_alltoall_z22v 1111 16.6 1.328 1.400 1.328 1.400
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.668000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=698.090909, yerr=9.404588
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 830.341120E+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 0.012 0.028 59.972 59.973
qs_mol_dyn_low 1 2.0 0.003 0.003 59.680 59.696
qs_forces 11 3.9 0.003 0.003 59.593 59.593
qs_energies 11 4.9 0.001 0.001 55.813 55.821
scf_env_do_scf 11 5.9 0.000 0.001 46.663 46.663
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 37.988 37.989
velocity_verlet 10 3.0 0.006 0.007 33.130 33.135
dbcsr_multiply_generic 2055 12.4 0.104 0.108 23.830 23.971
qs_scf_new_mos 99 7.5 0.001 0.001 22.197 22.237
qs_scf_loop_do_ot 99 8.5 0.001 0.001 22.196 22.236
ot_scf_mini 99 9.5 0.002 0.002 20.914 20.930
multiply_cannon 2055 13.4 0.243 0.255 17.842 19.382
multiply_cannon_loop 2055 14.4 0.322 0.336 16.417 16.823
rebuild_ks_matrix 110 8.3 0.000 0.000 12.360 12.384
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.360 12.383
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.947 10.964
ot_mini 99 10.5 0.001 0.001 10.952 10.959
init_scf_loop 11 6.9 0.000 0.000 8.621 8.623
multiply_cannon_multrec 8220 15.4 3.251 4.546 7.614 8.589
mp_waitall_1 103326 16.6 6.578 8.364 6.578 8.364
qs_ot_get_derivative 99 11.5 0.001 0.001 7.131 7.146
prepare_preconditioner 11 7.9 0.000 0.000 6.924 6.926
make_preconditioner 11 8.9 0.000 0.000 6.924 6.926
sum_up_and_integrate 110 10.3 0.079 0.081 6.856 6.872
integrate_v_rspace 110 11.3 0.003 0.003 6.776 6.792
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.738 6.750
calculate_rho_elec 110 8.6 0.114 0.115 6.737 6.750
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.478 6.568
qs_ot_get_p 110 10.4 0.001 0.001 5.923 5.936
init_scf_run 11 5.9 0.000 0.001 5.926 5.926
scf_env_initial_rho_setup 11 6.9 0.000 0.001 5.926 5.926
dbcsr_mm_accdrv_process 17442 15.9 2.944 3.957 4.233 5.122
make_m2s 4110 13.4 0.039 0.040 4.594 4.844
make_images 4110 14.4 0.637 0.699 4.464 4.711
qs_ot_p2m_diag 48 11.0 0.081 0.084 4.402 4.409
pw_transfer 1331 11.6 0.066 0.072 4.235 4.257
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 4.127 4.155
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 2.903 4.120
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.063 4.063
ot_diis_step 99 11.5 0.012 0.012 3.794 3.794
density_rs2pw 110 9.6 0.004 0.004 3.389 3.762
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.699 3.723
apply_single 110 13.6 0.000 0.000 3.699 3.723
grid_integrate_task_list 110 12.3 3.352 3.535 3.352 3.535
fft_wrap_pw1pw2_140 451 13.1 0.833 0.844 3.485 3.518
cp_fm_cholesky_invert 11 10.9 3.470 3.474 3.470 3.474
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.410 3.417
cp_fm_diag_elpa_base 48 14.0 3.346 3.374 3.408 3.415
multiply_cannon_sync_h2d 8220 15.4 2.908 3.067 2.908 3.067
hybrid_alltoall_any 4261 16.3 0.201 0.870 2.492 3.043
make_images_data 4110 15.4 0.038 0.043 2.573 3.030
rs_pw_transfer 902 11.9 0.010 0.010 2.591 2.972
wfi_extrapolate 11 7.9 0.001 0.001 2.922 2.922
calculate_first_density_matrix 1 7.0 0.000 0.000 2.895 2.896
calculate_dm_sparse 110 9.5 0.001 0.001 2.690 2.725
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.702 2.702
fft3d_ps 1111 14.6 1.140 1.166 2.673 2.695
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.619 2.620
grid_collocate_task_list 110 9.6 2.319 2.574 2.319 2.574
potential_pw2rs 110 12.3 0.015 0.016 2.342 2.353
mp_alltoall_d11v 2046 13.8 1.862 2.270 1.862 2.270
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.239 2.246
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.058 2.071
cp_fm_cholesky_decompose 22 10.9 1.986 2.008 1.986 2.008
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.778 1.986
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.969 1.978
mp_allgather_i34 2055 14.4 0.610 1.749 0.610 1.749
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.743 1.749
dbcsr_complete_redistribute 325 12.2 0.554 0.578 1.551 1.653
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.523 1.646
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.628 1.639
multiply_cannon_metrocomm1 8220 15.4 0.021 0.022 1.100 1.612
jit_kernel_multiply 8 15.8 0.979 1.572 0.979 1.572
mp_waitany 9240 13.8 1.124 1.548 1.124 1.548
qs_create_task_list 11 7.9 0.000 0.001 1.225 1.332
generate_qs_task_list 11 8.9 0.375 0.441 1.225 1.331
rs_gather_matrices 110 12.3 0.324 0.370 0.985 1.318
mp_alltoall_z22v 1111 16.6 1.298 1.310 1.298 1.310
rs_pw_transfer_RS2PW_140 121 11.5 0.171 0.179 0.832 1.240
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.216 1.238
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=59.973000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=783.909091, yerr=8.596559
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 1.390391E+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 0.016 0.033 94.654 94.654
qs_mol_dyn_low 1 2.0 0.003 0.003 94.280 94.290
qs_forces 11 3.9 0.004 0.006 94.210 94.211
qs_energies 11 4.9 0.002 0.002 89.886 89.890
scf_env_do_scf 11 5.9 0.000 0.001 78.454 78.454
velocity_verlet 10 3.0 0.002 0.002 59.177 59.184
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 48.462 48.464
dbcsr_multiply_generic 2055 12.4 0.119 0.123 31.110 31.239
init_scf_loop 11 6.9 0.000 0.000 29.908 29.910
qs_scf_new_mos 99 7.5 0.001 0.001 29.148 29.165
qs_scf_loop_do_ot 99 8.5 0.001 0.001 29.147 29.164
prepare_preconditioner 11 7.9 0.000 0.000 27.811 27.815
make_preconditioner 11 8.9 0.000 0.000 27.811 27.815
ot_scf_mini 99 9.5 0.002 0.002 27.321 27.337
make_full_inverse_cholesky 11 9.9 0.000 0.000 21.878 27.266
multiply_cannon 2055 13.4 0.340 0.364 23.383 24.572
multiply_cannon_loop 2055 14.4 0.341 0.343 21.421 22.198
cp_fm_upper_to_full 70 14.2 12.861 18.501 12.861 18.501
ot_mini 99 10.5 0.001 0.001 14.933 14.961
rebuild_ks_matrix 110 8.3 0.000 0.000 14.726 14.758
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 14.726 14.758
qs_ks_update_qs_env 110 7.6 0.001 0.001 13.299 13.328
dbcsr_complete_redistribute 325 12.2 1.103 1.145 7.754 11.120
multiply_cannon_multrec 8220 15.4 4.789 5.023 10.308 10.538
qs_ot_get_derivative 99 11.5 0.001 0.001 10.275 10.287
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.652 10.026
mp_waitall_1 84994 16.7 8.585 9.574 8.585 9.574
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.918 9.265
mp_alltoall_i22 605 13.7 5.551 8.902 5.551 8.902
qs_rho_update_rho_low 110 7.6 0.001 0.001 8.355 8.392
calculate_rho_elec 110 8.6 0.224 0.224 8.354 8.391
sum_up_and_integrate 110 10.3 0.150 0.152 7.780 7.792
integrate_v_rspace 110 11.3 0.004 0.004 7.629 7.640
init_scf_run 11 5.9 0.000 0.001 7.063 7.064
scf_env_initial_rho_setup 11 6.9 0.000 0.000 7.063 7.063
qs_ot_get_p 110 10.4 0.001 0.001 6.933 6.957
make_m2s 4110 13.4 0.042 0.043 5.722 6.191
cp_fm_cholesky_invert 11 10.9 6.130 6.135 6.130 6.135
multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.409 6.102
make_images 4110 14.4 0.879 0.931 5.533 6.000
dbcsr_mm_accdrv_process 11614 15.7 3.290 3.614 5.374 5.781
pw_transfer 1331 11.6 0.075 0.076 5.503 5.514
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.385 5.396
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.764 5.211
apply_single 110 13.6 0.000 0.000 4.764 5.210
qs_ot_p2m_diag 48 11.0 0.151 0.156 5.108 5.112
fft_wrap_pw1pw2_140 451 13.1 1.336 1.341 4.607 4.618
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.618 4.618
ot_diis_step 99 11.5 0.015 0.016 4.611 4.611
density_rs2pw 110 9.6 0.004 0.004 4.258 4.293
multiply_cannon_sync_h2d 8220 15.4 3.951 3.952 3.951 3.952
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.903 3.903
cp_fm_diag_elpa_base 48 14.0 3.340 3.546 3.900 3.900
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.847 3.849
make_images_data 4110 15.4 0.041 0.044 3.081 3.767
hybrid_alltoall_any 4261 16.3 0.256 0.552 3.095 3.762
grid_integrate_task_list 110 12.3 3.694 3.758 3.694 3.758
qs_energies_init_hamiltonians 11 5.9 0.005 0.012 3.720 3.721
wfi_extrapolate 11 7.9 0.001 0.001 3.642 3.642
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.115 3.566
fft3d_ps 1111 14.6 1.300 1.307 3.317 3.335
calculate_first_density_matrix 1 7.0 0.000 0.000 3.285 3.286
calculate_dm_sparse 110 9.5 0.001 0.001 3.221 3.246
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.186 3.194
rs_pw_transfer 902 11.9 0.010 0.011 2.794 2.821
potential_pw2rs 110 12.3 0.021 0.022 2.769 2.779
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.711 2.716
grid_collocate_task_list 110 9.6 2.682 2.693 2.682 2.693
cp_fm_cholesky_decompose 22 10.9 2.410 2.436 2.410 2.436
mp_alltoall_d11v 2046 13.8 2.301 2.425 2.301 2.425
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.218 2.277
jit_kernel_multiply 10 15.3 1.880 2.180 1.880 2.180
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.120 2.178
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 2.033 2.035
qs_create_task_list 11 7.9 0.001 0.002 1.903 1.952
generate_qs_task_list 11 8.9 0.731 0.784 1.903 1.950
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=94.654000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1238.363636, yerr=66.870666
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 1.103326E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 12044928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.1
marketing flops 145.647559E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 632.860672E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10431456
MPI messages size (bytes):
total size 4.526012E+12
min size 0.000000E+00
max size 4.537280E+06
average size 433.881156E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3605352 96403587072
32768 < size <= 131072 1305088 74666999808
131072 < size <= 4194304 5190114 3200148350408
4194304 < size <= 16777216 263934 1154745839544
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57450.
MP_Allreduce 11139 794.
MP_Sync 87
MP_Alltoall 2242 1884503.
MP_SendRecv 24510 18752.
MP_ISendRecv 24510 18752.
MP_Wait 42802
MP_ISend 16140 108019.
MP_IRecv 16140 108019.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.032 220.136 220.137
qs_mol_dyn_low 1 2.0 0.003 0.004 219.609 219.622
qs_forces 11 3.9 0.005 0.005 219.434 219.435
qs_energies 11 4.9 0.001 0.002 213.690 213.709
scf_env_do_scf 11 5.9 0.001 0.001 194.568 194.572
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 172.235 172.237
velocity_verlet 10 3.0 0.001 0.002 130.101 130.103
qs_scf_new_mos 118 7.6 0.001 0.001 129.810 129.995
qs_scf_loop_do_ot 118 8.6 0.001 0.001 129.810 129.994
dbcsr_multiply_generic 2527 12.6 0.180 0.186 127.374 128.101
ot_scf_mini 118 9.6 0.003 0.003 123.131 123.338
multiply_cannon 2527 13.6 0.241 0.248 103.054 104.532
multiply_cannon_loop 2527 14.6 2.111 2.159 100.632 101.802
ot_mini 118 10.6 0.001 0.001 67.469 67.677
multiply_cannon_multrec 60648 15.6 33.404 35.117 42.241 43.561
qs_ot_get_derivative 118 11.6 0.001 0.001 42.605 42.787
rebuild_ks_matrix 129 8.3 0.001 0.001 35.011 35.334
qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.016 35.010 35.333
qs_ot_get_p 129 10.4 0.001 0.001 33.468 33.701
mp_waitall_1 269254 16.5 29.743 33.497 29.743 33.497
qs_ks_update_qs_env 129 7.6 0.001 0.001 31.469 31.715
multiply_cannon_sync_h2d 60648 15.6 27.510 29.137 27.510 29.137
qs_ot_p2m_diag 83 11.4 0.079 0.092 26.438 26.502
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.515 25.281
apply_single 129 13.6 0.001 0.001 24.515 25.281
ot_diis_step 118 11.6 0.008 0.008 24.639 24.640
cp_dbcsr_syevd 83 12.4 0.005 0.005 23.887 23.889
init_scf_loop 11 6.9 0.000 0.001 22.248 22.250
cp_fm_diag_elpa 83 13.4 0.000 0.001 20.462 20.490
cp_fm_diag_elpa_base 83 14.4 20.358 20.397 20.457 20.486
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.949 20.125
multiply_cannon_metrocomm3 60648 15.6 0.113 0.117 15.929 18.185
prepare_preconditioner 11 7.9 0.000 0.000 17.532 17.579
make_preconditioner 11 8.9 0.000 0.000 17.532 17.579
make_full_inverse_cholesky 11 9.9 0.000 0.000 16.760 16.970
sum_up_and_integrate 129 10.3 0.090 0.110 15.350 15.366
integrate_v_rspace 129 11.3 0.004 0.005 15.260 15.278
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.113 15.262
calculate_rho_elec 129 8.7 0.046 0.065 15.113 15.262
make_m2s 5054 13.6 0.105 0.113 14.673 15.052
make_images 5054 14.6 0.409 0.429 14.495 14.885
init_scf_run 11 5.9 0.000 0.001 14.809 14.810
scf_env_initial_rho_setup 11 6.9 0.000 0.001 14.809 14.809
density_rs2pw 129 9.7 0.006 0.007 8.235 11.568
rs_pw_transfer 1054 12.0 0.017 0.020 7.137 10.554
cp_fm_cholesky_invert 11 10.9 10.148 10.156 10.148 10.156
wfi_extrapolate 11 7.9 0.001 0.001 9.347 9.347
mp_sum_l 8010 12.9 8.371 9.270 8.371 9.270
calculate_dm_sparse 129 9.5 0.001 0.001 8.958 9.066
dbcsr_mm_accdrv_process 125468 16.2 3.184 3.316 8.398 8.991
pw_transfer 1559 11.6 0.076 0.097 8.527 8.799
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.611 8.714
fft_wrap_pw1pw2 1301 12.7 0.011 0.013 8.322 8.597
make_images_data 5054 15.6 0.067 0.072 7.161 8.216
qs_ot_get_orbitals 118 10.6 0.001 0.001 8.081 8.155
multiply_cannon_metrocomm1 60648 15.6 0.090 0.093 6.289 8.059
grid_integrate_task_list 129 12.3 7.123 7.720 7.123 7.720
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 7.674 7.688
hybrid_alltoall_any 5240 16.5 0.294 2.292 6.216 7.567
fft_wrap_pw1pw2_140 527 13.2 1.277 1.334 6.920 7.192
fft3d_ps 1301 14.7 2.157 2.793 6.073 6.470
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.275 6.364
mp_alltoall_d11v 2423 14.1 4.600 6.168 4.600 6.168
mp_waitany 16140 13.9 2.712 6.080 2.712 6.080
grid_collocate_task_list 129 9.7 4.716 6.008 4.716 6.008
potential_pw2rs 129 12.3 0.009 0.011 5.533 5.650
rs_pw_transfer_RS2PW_140 140 11.5 0.284 0.310 2.172 5.542
calculate_first_density_matrix 1 7.0 0.000 0.000 5.269 5.279
cp_fm_cholesky_decompose 22 10.9 5.176 5.189 5.176 5.189
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=220.137000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.181818, yerr=6.833317
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 833.294336E+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 6106579.
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 0.030 0.075 199.404 199.405
qs_mol_dyn_low 1 2.0 0.003 0.004 198.790 198.823
qs_forces 11 3.9 0.053 0.207 198.258 198.260
qs_energies 11 4.9 0.006 0.028 191.074 191.086
scf_env_do_scf 11 5.9 0.001 0.003 174.274 174.285
scf_env_do_scf_inner_loop 117 6.6 0.006 0.020 139.513 139.516
velocity_verlet 10 3.0 0.001 0.002 124.706 124.717
dbcsr_multiply_generic 2507 12.6 0.188 0.193 98.167 99.409
qs_scf_new_mos 117 7.6 0.001 0.001 98.237 98.629
qs_scf_loop_do_ot 117 8.6 0.001 0.001 98.236 98.629
ot_scf_mini 117 9.6 0.004 0.005 93.409 93.861
multiply_cannon 2507 13.6 0.476 0.523 77.484 81.990
multiply_cannon_loop 2507 14.6 1.240 1.284 74.160 76.570
ot_mini 117 10.6 0.001 0.001 50.485 50.893
mp_waitall_1 214728 16.6 24.986 38.908 24.986 38.908
multiply_cannon_multrec 30084 15.6 22.116 26.979 31.733 37.114
init_scf_loop 11 6.9 0.002 0.005 34.659 34.661
rebuild_ks_matrix 128 8.3 0.001 0.001 34.025 34.487
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 34.025 34.486
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.537 30.963
prepare_preconditioner 11 7.9 0.000 0.001 30.176 30.256
make_preconditioner 11 8.9 0.000 0.001 30.176 30.256
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.828 29.448
qs_ot_get_derivative 117 11.6 0.001 0.002 28.510 28.954
multiply_cannon_metrocomm3 30084 15.6 0.091 0.097 15.556 28.183
qs_ot_get_p 128 10.4 0.001 0.001 24.553 25.051
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.049 23.253
apply_single 128 13.6 0.001 0.001 22.048 23.253
multiply_cannon_sync_h2d 30084 15.6 19.352 22.413 19.352 22.413
ot_diis_step 117 11.6 0.014 0.015 21.802 21.805
qs_ot_p2m_diag 83 11.4 0.190 0.224 19.561 19.603
cp_dbcsr_syevd 83 12.4 0.006 0.006 18.340 18.344
cp_fm_cholesky_invert 11 10.9 17.780 17.793 17.780 17.793
make_m2s 5014 13.6 0.091 0.097 14.845 16.390
make_images 5014 14.6 1.164 1.351 14.633 16.180
sum_up_and_integrate 128 10.3 0.116 0.131 15.278 15.308
integrate_v_rspace 128 11.3 0.004 0.004 15.162 15.194
qs_rho_update_rho_low 128 7.7 0.001 0.001 14.838 14.869
calculate_rho_elec 128 8.7 0.089 0.106 14.837 14.869
cp_fm_diag_elpa 83 13.4 0.000 0.001 14.762 14.798
cp_fm_diag_elpa_base 83 14.4 14.472 14.607 14.756 14.786
init_scf_run 11 5.9 0.000 0.001 11.857 11.859
scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.857 11.859
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.300 11.628
make_images_data 5014 15.6 0.064 0.073 8.906 10.696
multiply_cannon_metrocomm4 27577 15.6 0.104 0.117 3.754 10.615
density_rs2pw 128 9.7 0.006 0.007 8.064 10.500
mp_irecv_dv 69486 16.3 3.554 10.227 3.554 10.227
hybrid_alltoall_any 5200 16.5 0.345 1.535 7.610 10.191
dbcsr_mm_accdrv_process 62242 16.2 4.628 5.308 9.073 9.671
pw_transfer 1547 11.6 0.087 0.099 9.058 9.116
rs_pw_transfer 1046 11.9 0.015 0.017 6.657 9.075
fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.833 8.897
wfi_extrapolate 11 7.9 0.001 0.001 8.665 8.665
grid_integrate_task_list 128 12.3 7.187 7.792 7.187 7.792
fft_wrap_pw1pw2_140 523 13.2 1.337 1.359 7.618 7.703
cp_fm_cholesky_decompose 22 10.9 7.447 7.523 7.447 7.523
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.325 7.081
calculate_dm_sparse 128 9.5 0.001 0.001 6.518 6.661
fft3d_ps 1291 14.7 2.810 2.977 6.137 6.203
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.194 6.202
mp_sum_l 7950 12.9 4.084 5.924 4.084 5.924
grid_collocate_task_list 128 9.7 4.784 5.918 4.784 5.918
potential_pw2rs 128 12.3 0.015 0.017 5.517 5.552
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.414 5.477
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.313 5.437
mp_alltoall_d11v 2415 14.1 4.533 5.275 4.533 5.275
mp_allgather_i34 2507 14.6 1.888 5.078 1.888 5.078
mp_waitany 11748 13.9 2.554 5.006 2.554 5.006
rs_pw_transfer_RS2PW_140 139 11.5 0.355 0.377 2.120 4.527
dbcsr_complete_redistribute 395 12.7 0.773 0.855 3.311 4.196
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=199.405000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=795.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514772E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755942624 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 950.857728E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931531401248
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57952.
MP_Allreduce 11127 998.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.036 187.031 187.032
qs_mol_dyn_low 1 2.0 0.003 0.004 186.292 186.565
qs_forces 11 3.9 0.004 0.004 185.731 185.736
qs_energies 11 4.9 0.002 0.005 178.968 178.980
scf_env_do_scf 11 5.9 0.001 0.002 162.408 162.409
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 124.370 124.371
velocity_verlet 10 3.0 0.155 0.180 119.987 119.998
qs_scf_new_mos 117 7.6 0.001 0.001 84.773 85.106
qs_scf_loop_do_ot 117 8.6 0.001 0.001 84.772 85.105
dbcsr_multiply_generic 2507 12.6 0.179 0.185 83.493 84.661
ot_scf_mini 117 9.6 0.004 0.008 80.555 80.923
multiply_cannon 2507 13.6 0.502 0.521 62.323 67.485
multiply_cannon_loop 2507 14.6 0.852 0.883 58.995 61.955
ot_mini 117 10.6 0.001 0.001 43.855 44.210
init_scf_loop 11 6.9 0.001 0.004 37.935 37.935
mp_waitall_1 170520 16.6 26.529 36.237 26.529 36.237
prepare_preconditioner 11 7.9 0.000 0.000 33.790 33.834
make_preconditioner 11 8.9 0.000 0.001 33.790 33.834
make_full_inverse_cholesky 11 9.9 0.000 0.000 31.259 32.772
rebuild_ks_matrix 128 8.3 0.001 0.001 31.620 32.100
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.019 31.620 32.099
qs_ks_update_qs_env 128 7.6 0.001 0.001 28.448 28.893
multiply_cannon_metrocomm3 20056 15.6 0.057 0.061 15.590 25.263
multiply_cannon_multrec 20056 15.6 13.453 16.459 22.168 25.101
qs_ot_get_derivative 117 11.6 0.001 0.002 23.979 24.333
qs_ot_get_p 128 10.4 0.001 0.001 21.751 22.170
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.923 20.833
apply_single 128 13.6 0.001 0.001 19.922 20.833
ot_diis_step 117 11.6 0.018 0.020 19.739 19.740
qs_ot_p2m_diag 83 11.4 0.265 0.273 17.259 17.289
make_m2s 5014 13.6 0.081 0.085 15.662 16.681
make_images 5014 14.6 1.181 1.293 15.429 16.448
cp_fm_cholesky_invert 11 10.9 16.231 16.244 16.231 16.244
cp_dbcsr_syevd 83 12.4 0.005 0.006 16.137 16.139
multiply_cannon_sync_h2d 20056 15.6 14.137 15.512 14.137 15.512
sum_up_and_integrate 128 10.3 0.134 0.145 15.241 15.269
integrate_v_rspace 128 11.3 0.004 0.004 15.107 15.133
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.079 15.117
calculate_rho_elec 128 8.7 0.132 0.148 15.078 15.117
cp_fm_diag_elpa 83 13.4 0.000 0.001 12.576 12.595
cp_fm_diag_elpa_base 83 14.4 12.125 12.299 12.571 12.590
init_scf_run 11 5.9 0.000 0.001 11.471 11.471
scf_env_initial_rho_setup 11 6.9 0.000 0.001 11.471 11.471
make_images_data 5014 15.6 0.059 0.067 9.780 11.131
hybrid_alltoall_any 5200 16.5 0.437 1.997 8.382 10.427
density_rs2pw 128 9.7 0.006 0.007 7.827 9.868
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.536 9.792
multiply_cannon_metrocomm4 17549 15.6 0.062 0.074 3.462 9.302
pw_transfer 1547 11.6 0.087 0.105 9.158 9.269
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.933 9.048
mp_irecv_dv 50230 16.2 3.342 9.045 3.342 9.045
dbcsr_mm_accdrv_process 41502 16.2 4.983 5.301 8.187 8.299
cp_fm_cholesky_decompose 22 10.9 8.225 8.253 8.225 8.253
rs_pw_transfer 1046 11.9 0.014 0.015 6.085 8.070
fft_wrap_pw1pw2_140 523 13.2 1.413 1.441 7.746 7.874
wfi_extrapolate 11 7.9 0.001 0.001 7.793 7.793
grid_integrate_task_list 128 12.3 7.257 7.767 7.257 7.767
cp_fm_upper_to_full 105 14.8 5.795 7.481 5.795 7.481
dbcsr_complete_redistribute 395 12.7 1.177 1.212 4.928 6.733
fft3d_ps 1291 14.7 2.738 2.971 6.054 6.136
calculate_dm_sparse 128 9.5 0.001 0.001 5.878 5.991
grid_collocate_task_list 128 9.7 4.997 5.818 4.997 5.818
mp_alltoall_d11v 2415 14.1 4.644 5.757 4.644 5.757
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.581 5.588
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.698 5.500
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.733 5.410
potential_pw2rs 128 12.3 0.021 0.023 5.275 5.303
mp_allgather_i34 2507 14.6 1.842 5.183 1.842 5.183
mp_sum_l 7950 12.9 3.699 5.164 3.699 5.164
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.613 4.740
mp_waitany 11748 13.9 2.416 4.537 2.416 4.537
transfer_fm_to_dbcsr 11 9.9 0.019 0.027 2.511 4.277
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.183 4.213
mp_alltoall_i22 716 14.1 2.137 4.122 2.137 4.122
rs_pw_transfer_RS2PW_140 139 11.5 0.336 0.357 1.946 3.962
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.777 3.779
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.032000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=904.000000, yerr=9.486833
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 4.353791E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.148412E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379475120
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58205.
MP_Allreduce 11082 1082.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.031 196.473 196.474
qs_mol_dyn_low 1 2.0 0.003 0.004 196.013 196.039
qs_forces 11 3.9 0.004 0.004 195.854 195.858
qs_energies 11 4.9 0.070 0.078 188.572 188.583
scf_env_do_scf 11 5.9 0.001 0.001 169.361 169.368
velocity_verlet 10 3.0 0.001 0.002 128.594 128.599
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 121.228 121.229
qs_scf_new_mos 117 7.6 0.001 0.001 82.786 83.048
qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.785 83.047
dbcsr_multiply_generic 2507 12.6 0.185 0.190 80.993 81.732
ot_scf_mini 117 9.6 0.003 0.003 78.276 78.571
multiply_cannon 2507 13.6 0.556 0.596 56.059 59.272
multiply_cannon_loop 2507 14.6 1.180 1.207 52.131 53.851
init_scf_loop 11 6.9 0.000 0.000 48.009 48.010
prepare_preconditioner 11 7.9 0.000 0.000 43.869 43.907
make_preconditioner 11 8.9 0.000 0.000 43.869 43.907
ot_mini 117 10.6 0.001 0.001 43.025 43.313
make_full_inverse_cholesky 11 9.9 0.011 0.023 37.563 42.595
multiply_cannon_multrec 30084 15.6 14.259 19.494 26.696 31.577
rebuild_ks_matrix 128 8.3 0.001 0.001 30.415 30.701
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 30.415 30.700
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.378 27.636
mp_waitall_1 147882 16.7 17.646 27.322 17.646 27.322
qs_ot_get_derivative 117 11.6 0.002 0.002 23.281 23.579
make_m2s 5014 13.6 0.096 0.100 20.561 21.868
qs_ot_get_p 128 10.4 0.001 0.001 21.422 21.735
make_images 5014 14.6 1.942 2.249 20.255 21.563
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.119 19.690
apply_single 128 13.6 0.001 0.001 19.119 19.690
ot_diis_step 117 11.6 0.018 0.018 19.613 19.614
qs_ot_p2m_diag 83 11.4 0.343 0.390 17.226 17.278
cp_fm_cholesky_invert 11 10.9 17.231 17.240 17.231 17.240
cp_fm_upper_to_full 105 14.8 11.548 17.005 11.548 17.005
cp_dbcsr_syevd 83 12.4 0.005 0.006 15.897 15.899
sum_up_and_integrate 128 10.3 0.140 0.152 15.238 15.265
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.184 15.214
calculate_rho_elec 128 8.7 0.175 0.192 15.183 15.214
integrate_v_rspace 128 11.3 0.004 0.004 15.098 15.129
multiply_cannon_metrocomm3 30084 15.6 0.048 0.050 6.369 14.893
init_scf_run 11 5.9 0.000 0.001 12.826 12.827
scf_env_initial_rho_setup 11 6.9 0.000 0.001 12.825 12.827
dbcsr_complete_redistribute 395 12.7 1.522 1.645 9.039 12.791
make_images_data 5014 15.6 0.061 0.066 11.041 12.621
cp_fm_diag_elpa 83 13.4 0.000 0.000 12.586 12.601
cp_fm_diag_elpa_base 83 14.4 11.583 11.915 12.578 12.591
multiply_cannon_sync_h2d 30084 15.6 11.647 12.550 11.647 12.550
dbcsr_mm_accdrv_process 62264 16.2 7.686 8.741 12.006 12.520
hybrid_alltoall_any 5200 16.5 0.527 2.215 9.922 11.987
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.609 11.391
transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.283 10.002
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.625 9.848
pw_transfer 1547 11.6 0.087 0.102 9.385 9.476
mp_alltoall_i22 716 14.1 5.529 9.269 5.529 9.269
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.158 9.256
density_rs2pw 128 9.7 0.006 0.006 7.469 8.806
cp_fm_cholesky_decompose 22 10.9 8.131 8.219 8.131 8.219
fft_wrap_pw1pw2_140 523 13.2 1.558 1.591 8.022 8.126
grid_integrate_task_list 128 12.3 7.460 8.002 7.460 8.002
wfi_extrapolate 11 7.9 0.001 0.001 7.875 7.875
multiply_cannon_metrocomm4 25070 15.6 0.080 0.090 2.766 6.992
calculate_dm_sparse 128 9.5 0.001 0.001 6.822 6.886
rs_pw_transfer 1046 11.9 0.013 0.014 5.351 6.744
mp_irecv_dv 76098 16.2 2.618 6.725 2.618 6.725
mp_alltoall_d11v 2415 14.1 5.126 6.241 5.126 6.241
fft3d_ps 1291 14.7 2.842 2.935 6.085 6.160
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.956 6.012
grid_collocate_task_list 128 9.7 5.153 5.868 5.153 5.868
potential_pw2rs 128 12.3 0.024 0.024 4.960 4.981
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.826 4.895
calculate_first_density_matrix 1 7.0 0.000 0.000 4.735 4.738
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.581 4.667
qs_energies_init_hamiltonians 11 5.9 0.028 0.031 4.495 4.496
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.285 4.342
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=196.474000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1079.090909, yerr=19.888117
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 5.865089E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 1960712 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3445.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.531679E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 240672
MPI messages size (bytes):
total size 1.331455E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.532238E+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 113904 59718500352
4194304 < size <= 16777216 104976 550376570880
16777216 < size 20208 721350232272
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8931 51.
MP_Alltoall 9654 799394.
MP_ISend 40068 2102573.
MP_IRecv 40068 2101676.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58203.
MP_Allreduce 11082 1166.
MP_Sync 87
MP_Alltoall 1712 18838222.
MP_SendRecv 3840 122880.
MP_ISendRecv 3840 122880.
MP_Wait 16122
MP_ISend 10680 423556.
MP_IRecv 10680 423556.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.021 0.033 174.049 174.050
qs_mol_dyn_low 1 2.0 0.003 0.003 173.610 173.623
qs_forces 11 3.9 0.004 0.004 173.468 173.473
qs_energies 11 4.9 0.004 0.005 165.863 165.869
scf_env_do_scf 11 5.9 0.001 0.001 148.054 148.059
velocity_verlet 10 3.0 0.002 0.002 113.951 113.957
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 112.113 112.114
dbcsr_multiply_generic 2507 12.6 0.179 0.191 73.805 74.266
qs_scf_new_mos 117 7.6 0.001 0.001 73.852 73.972
qs_scf_loop_do_ot 117 8.6 0.001 0.001 73.851 73.972
ot_scf_mini 117 9.6 0.003 0.004 69.450 69.505
multiply_cannon 2507 13.6 0.587 0.612 54.382 58.533
multiply_cannon_loop 2507 14.6 0.447 0.457 49.689 50.322
ot_mini 117 10.6 0.001 0.001 39.474 39.525
init_scf_loop 11 6.9 0.000 0.000 35.793 35.795
mp_waitall_1 125778 16.7 25.221 32.229 25.221 32.229
prepare_preconditioner 11 7.9 0.000 0.000 31.892 31.912
make_preconditioner 11 8.9 0.000 0.000 31.892 31.912
make_full_inverse_cholesky 11 9.9 0.018 0.028 29.801 30.072
rebuild_ks_matrix 128 8.3 0.001 0.001 29.632 29.673
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.632 29.672
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.832 26.869
multiply_cannon_multrec 10028 15.6 10.469 15.589 17.972 21.536
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.536 19.900
apply_single 128 13.6 0.001 0.001 19.536 19.900
ot_diis_step 117 11.6 0.020 0.021 19.899 19.899
qs_ot_get_derivative 117 11.6 0.002 0.002 19.506 19.562
multiply_cannon_metrocomm3 10028 15.6 0.023 0.025 12.146 19.004
make_m2s 5014 13.6 0.066 0.070 15.865 18.325
cp_fm_cholesky_invert 11 10.9 18.244 18.250 18.244 18.250
make_images 5014 14.6 2.321 2.792 15.558 18.016
qs_ot_get_p 128 10.4 0.001 0.001 17.163 17.231
qs_rho_update_rho_low 128 7.7 0.001 0.001 15.294 15.340
calculate_rho_elec 128 8.7 0.258 0.269 15.294 15.339
sum_up_and_integrate 128 10.3 0.179 0.189 14.931 14.971
integrate_v_rspace 128 11.3 0.004 0.004 14.752 14.801
qs_ot_p2m_diag 83 11.4 0.496 0.501 13.549 13.562
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.408 12.410
multiply_cannon_sync_h2d 10028 15.6 11.594 12.355 11.594 12.355
make_images_data 5014 15.6 0.051 0.060 9.508 11.970
hybrid_alltoall_any 5200 16.5 0.795 3.630 9.381 11.844
init_scf_run 11 5.9 0.000 0.001 10.666 10.666
scf_env_initial_rho_setup 11 6.9 0.000 0.001 10.666 10.666
cp_fm_diag_elpa 83 13.4 0.000 0.000 9.381 9.393
cp_fm_diag_elpa_base 83 14.4 9.143 9.223 9.378 9.390
pw_transfer 1547 11.6 0.086 0.095 9.348 9.370
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.124 9.152
grid_integrate_task_list 128 12.3 7.766 8.174 7.766 8.174
fft_wrap_pw1pw2_140 523 13.2 1.917 1.958 8.086 8.115
cp_fm_cholesky_decompose 22 10.9 7.954 8.088 7.954 8.088
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.832 7.873
dbcsr_mm_accdrv_process 20762 16.1 2.744 3.492 7.129 7.790
density_rs2pw 128 9.7 0.006 0.006 6.778 7.685
wfi_extrapolate 11 7.9 0.001 0.001 7.503 7.503
multiply_cannon_metrocomm1 10028 15.6 0.029 0.029 4.315 7.276
mp_allgather_i34 2507 14.6 2.879 7.084 2.879 7.084
calculate_dm_sparse 128 9.5 0.001 0.001 6.117 6.212
grid_collocate_task_list 128 9.7 5.468 6.122 5.468 6.122
fft3d_ps 1291 14.7 2.768 2.846 5.596 5.627
qs_energies_init_hamiltonians 11 5.9 0.208 0.272 5.553 5.555
mp_alltoall_d11v 2415 14.1 4.986 5.551 4.986 5.551
dbcsr_complete_redistribute 395 12.7 2.116 2.191 5.118 5.541
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.315 5.330
multiply_cannon_metrocomm4 7521 15.6 0.023 0.027 1.873 5.086
rs_pw_transfer 1046 11.9 0.013 0.013 4.101 5.022
mp_irecv_dv 28860 15.9 1.837 4.995 1.837 4.995
potential_pw2rs 128 12.3 0.027 0.027 4.371 4.383
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.258 4.290
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.573 3.857
qs_ot_get_orbitals 117 10.6 0.001 0.001 3.721 3.765
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.698 3.701
copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.332 3.640
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.541 3.611
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=174.050000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1434.818182, yerr=54.139245
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1975684956160 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 1992006770688 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 11613065416704 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239182565376 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 94.245913E+12 0.0% 0.0% 100.0%
flops max/rank 11.787674E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806580192 0.0% 0.0% 100.0%
number of processed stacks 1982496 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3433.3
marketing flops 145.663816E+12
-------------------------------------------------------------------------------
# multiplications 2535
max memory usage/rank 3.164959E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101400
MPI messages size (bytes):
total size 1.145171E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.293599E+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 45888 35634806784
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592540656
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4057 58363.
MP_Allreduce 11219 1499.
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 0.023 0.042 308.514 308.515
qs_mol_dyn_low 1 2.0 0.003 0.004 307.928 307.954
qs_forces 11 3.9 0.005 0.009 307.365 307.368
qs_energies 11 4.9 0.002 0.002 297.954 297.964
scf_env_do_scf 11 5.9 0.001 0.001 274.734 274.750
velocity_verlet 10 3.0 0.002 0.003 221.215 221.282
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 147.380 147.383
init_scf_loop 11 6.9 0.000 0.000 127.098 127.102
prepare_preconditioner 11 7.9 0.000 0.000 121.752 121.774
make_preconditioner 11 8.9 0.000 0.000 121.752 121.774
make_full_inverse_cholesky 11 9.9 0.037 0.039 97.609 118.852
qs_scf_new_mos 118 7.6 0.001 0.001 94.982 95.101
qs_scf_loop_do_ot 118 8.6 0.001 0.001 94.981 95.100
ot_scf_mini 118 9.6 0.004 0.004 90.115 90.133
dbcsr_multiply_generic 2535 12.6 0.212 0.222 85.643 86.168
cp_fm_upper_to_full 106 14.8 53.510 76.683 53.510 76.683
multiply_cannon 2535 13.6 0.716 0.798 59.704 61.015
multiply_cannon_loop 2535 14.6 0.476 0.484 55.558 56.816
ot_mini 118 10.6 0.001 0.001 46.130 46.148
dbcsr_complete_redistribute 397 12.7 3.975 4.029 29.896 42.784
rebuild_ks_matrix 129 8.3 0.001 0.001 39.526 39.557
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 39.525 39.557
copy_fm_to_dbcsr 210 11.7 0.001 0.002 26.496 39.412
transfer_fm_to_dbcsr 11 9.9 0.029 0.034 24.098 36.886
qs_ks_update_qs_env 129 7.6 0.001 0.001 36.466 36.489
mp_alltoall_i22 720 14.1 21.871 34.904 21.871 34.904
cp_fm_cholesky_invert 11 10.9 34.444 34.451 34.444 34.451
mp_waitall_1 104820 16.8 29.529 33.960 29.529 33.960
qs_ot_get_p 129 10.4 0.001 0.001 28.327 28.399
qs_ot_get_derivative 118 11.6 0.002 0.002 25.114 25.133
qs_ot_p2m_diag 84 11.4 0.889 0.894 24.097 24.125
make_m2s 5070 13.6 0.076 0.078 21.337 22.661
cp_dbcsr_syevd 84 12.4 0.006 0.006 22.286 22.288
make_images 5070 14.6 3.782 3.915 20.854 22.182
qs_rho_update_rho_low 129 7.7 0.001 0.001 21.314 21.331
calculate_rho_elec 129 8.7 0.483 0.484 21.313 21.330
ot_diis_step 118 11.6 0.022 0.024 20.981 20.982
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.207 20.432
apply_single 129 13.6 0.001 0.001 20.206 20.432
sum_up_and_integrate 129 10.3 0.324 0.328 20.278 20.362
multiply_cannon_metrocomm3 10140 15.6 0.023 0.026 18.844 20.078
integrate_v_rspace 129 11.3 0.004 0.004 19.953 20.038
cp_fm_diag_elpa 84 13.4 0.000 0.000 18.848 18.849
cp_fm_diag_elpa_base 84 14.4 14.245 15.944 18.844 18.844
multiply_cannon_multrec 10140 15.6 10.604 12.406 18.250 18.353
multiply_cannon_sync_h2d 10140 15.6 15.789 15.813 15.789 15.813
hybrid_alltoall_any 5257 16.5 1.314 3.081 11.744 14.116
make_images_data 5070 15.6 0.058 0.064 11.723 14.102
init_scf_run 11 5.9 0.000 0.001 12.668 12.668
scf_env_initial_rho_setup 11 6.9 0.000 0.000 12.668 12.668
pw_transfer 1559 11.6 0.094 0.095 12.134 12.141
fft_wrap_pw1pw2 1301 12.7 0.011 0.011 11.896 11.903
fft_wrap_pw1pw2_140 527 13.2 3.101 3.150 10.489 10.498
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.943 9.963
mp_alltoall_d11v 2429 14.1 8.877 9.847 8.877 9.847
cp_fm_cholesky_decompose 22 10.9 9.603 9.629 9.603 9.629
wfi_extrapolate 11 7.9 0.001 0.001 9.297 9.298
dbcsr_mm_accdrv_process 20958 16.1 3.883 5.820 7.405 9.295
grid_integrate_task_list 129 12.3 8.659 8.863 8.659 8.863
density_rs2pw 129 9.7 0.005 0.005 8.548 8.699
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.454 8.455
calculate_dm_sparse 129 9.5 0.001 0.001 6.907 7.024
fft3d_ps 1301 14.7 2.875 2.896 6.930 6.962
grid_collocate_task_list 129 9.7 6.493 6.573 6.493 6.573
rs_scatter_matrices 140 9.7 3.702 4.624 6.241 6.463
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.369 6.439
copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.104 6.187
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=308.515000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2881.909091, yerr=160.940675
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 1.259848E+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 9239733.
MP_SendRecv 285 19200.
MP_ISendRecv 285 19200.
MP_Wait 1017
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.043 86.004 86.005
qs_energies 1 2.0 0.000 0.000 84.939 84.946
ls_scf 1 3.0 0.000 0.000 83.883 83.890
dbcsr_multiply_generic 111 6.7 0.015 0.016 72.743 72.929
multiply_cannon 111 7.7 0.017 0.021 55.955 57.259
multiply_cannon_loop 111 8.7 0.208 0.220 52.505 53.812
ls_scf_main 1 4.0 0.000 0.000 52.534 52.534
density_matrix_trs4 2 5.0 0.002 0.003 46.931 47.008
ls_scf_init_scf 1 4.0 0.000 0.000 28.307 28.308
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.169 27.222
mp_waitall_1 11031 10.9 22.581 26.158 22.581 26.158
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.004 25.054 25.072
multiply_cannon_multrec 2664 9.7 8.216 8.850 15.604 17.212
multiply_cannon_sync_h2d 2664 9.7 13.574 15.195 13.574 15.195
make_m2s 222 7.7 0.009 0.012 13.174 13.695
make_images 222 8.7 0.101 0.112 13.153 13.676
multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.764 13.179
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.387 9.293
make_images_data 222 9.7 0.005 0.006 7.770 8.399
hybrid_alltoall_any 227 10.6 0.219 1.847 6.556 8.076
dbcsr_mm_accdrv_process 4760 10.4 0.510 0.641 7.007 7.980
dbcsr_mm_accdrv_process_sort 4760 11.4 6.298 7.175 6.298 7.175
calculate_norms 4752 9.8 5.517 6.167 5.517 6.167
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.030 5.141
mp_sum_l 887 5.1 3.084 4.626 3.084 4.626
multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.041 3.895
mp_irecv_dv 6231 10.9 2.025 3.865 2.025 3.865
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.319 3.572
make_images_sizes 222 9.7 0.000 0.000 0.796 3.459
mp_alltoall_i44 222 10.7 0.796 3.458 0.796 3.458
arnoldi_extremal 4 6.8 0.000 0.000 3.235 3.264
arnoldi_normal_ev 4 7.8 0.002 0.012 3.235 3.264
build_subspace 16 8.4 0.009 0.012 3.131 3.133
ls_scf_post 1 4.0 0.000 0.000 3.042 3.049
ls_scf_store_result 1 5.0 0.000 0.000 2.861 2.905
dbcsr_special_finalize 555 9.7 0.005 0.006 2.244 2.774
dbcsr_merge_single_wm 555 10.7 0.452 0.575 2.236 2.765
make_images_pack 222 9.7 2.215 2.630 2.217 2.632
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.318 2.577
dbcsr_sort_data 658 11.4 2.042 2.531 2.042 2.531
dbcsr_matrix_vector_mult_local 304 10.0 2.067 2.476 2.069 2.478
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.371 2.453
buffer_matrices_ensure_size 222 8.7 1.746 2.089 1.746 2.089
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.803 1.805
rebuild_ks_matrix 3 7.3 0.000 0.000 1.794 1.795
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.794 1.795
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=86.005000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1139.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 2.090025E+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 0.033 0.054 91.957 91.958
qs_energies 1 2.0 0.000 0.000 91.335 91.339
ls_scf 1 3.0 0.000 0.000 89.935 89.938
dbcsr_multiply_generic 111 6.7 0.015 0.016 75.722 76.026
multiply_cannon 111 7.7 0.030 0.044 53.632 57.130
ls_scf_main 1 4.0 0.000 0.000 55.206 55.212
multiply_cannon_loop 111 8.7 0.116 0.123 50.320 53.137
density_matrix_trs4 2 5.0 0.002 0.003 49.424 49.631
ls_scf_init_scf 1 4.0 0.000 0.000 31.178 31.179
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.935 30.043
mp_waitall_1 9105 10.9 21.204 29.099 21.204 29.099
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.446 27.467
multiply_cannon_multrec 1332 9.7 13.304 16.794 22.629 27.216
multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 11.930 20.122
make_m2s 222 7.7 0.008 0.009 15.284 15.881
make_images 222 8.7 1.585 1.932 15.253 15.850
dbcsr_mm_accdrv_process 4041 10.4 0.286 0.447 8.917 10.516
dbcsr_mm_accdrv_process_sort 4041 11.4 8.512 10.077 8.512 10.077
make_images_data 222 9.7 0.004 0.005 8.717 9.686
hybrid_alltoall_any 227 10.6 0.522 2.428 8.152 9.054
mp_sum_l 887 5.1 5.514 8.098 5.514 8.098
multiply_cannon_metrocomm4 1221 9.7 0.006 0.009 3.253 7.713
mp_irecv_dv 3311 11.0 3.233 7.658 3.233 7.658
calculate_norms 2376 9.8 5.989 6.765 5.989 6.765
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.204 6.508
multiply_cannon_sync_h2d 1332 9.7 4.744 5.838 4.744 5.838
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.075 5.250
arnoldi_extremal 4 6.8 0.000 0.000 4.701 4.723
arnoldi_normal_ev 4 7.8 0.001 0.005 4.701 4.723
build_subspace 16 8.4 0.014 0.021 4.443 4.447
ls_scf_post 1 4.0 0.000 0.000 3.551 3.556
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.199 3.428
ls_scf_store_result 1 5.0 0.000 0.000 3.251 3.375
dbcsr_matrix_vector_mult_local 304 10.0 2.777 3.269 2.779 3.271
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.189 2.843
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.636 2.713
make_images_pack 222 9.7 2.026 2.464 2.029 2.466
mp_allgather_i34 111 8.7 1.004 2.305 1.004 2.305
dbcsr_sort_data 436 11.2 1.803 2.073 1.803 2.073
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.889 1.891
rebuild_ks_matrix 3 7.3 0.000 0.000 1.876 1.878
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.006 1.876 1.878
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.958000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1850.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 2.776252E+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 0.034 0.050 94.254 94.255
qs_energies 1 2.0 0.000 0.000 93.583 93.655
ls_scf 1 3.0 0.000 0.000 91.977 92.048
dbcsr_multiply_generic 111 6.7 0.016 0.016 76.227 76.481
ls_scf_main 1 4.0 0.000 0.000 57.384 57.389
multiply_cannon 111 7.7 0.037 0.074 52.690 56.864
multiply_cannon_loop 111 8.7 0.100 0.105 49.055 52.721
density_matrix_trs4 2 5.0 0.002 0.003 51.381 51.591
mp_waitall_1 7281 11.0 23.133 33.028 23.133 33.028
ls_scf_init_scf 1 4.0 0.000 0.000 30.835 30.838
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.628 29.710
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.076 27.092
multiply_cannon_multrec 888 9.7 12.697 15.107 21.331 24.532
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.709 22.168
make_m2s 222 7.7 0.007 0.008 16.884 18.214
make_images 222 8.7 1.986 2.303 16.845 18.174
hybrid_alltoall_any 227 10.6 0.625 2.867 9.138 10.548
make_images_data 222 9.7 0.004 0.005 9.518 10.536
dbcsr_mm_accdrv_process 3754 10.4 0.232 0.431 8.155 9.396
dbcsr_mm_accdrv_process_sort 3754 11.4 7.767 8.965 7.767 8.965
mp_sum_l 887 5.1 5.095 8.505 5.095 8.505
multiply_cannon_sync_h2d 888 9.7 6.002 7.722 6.002 7.722
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.481 7.174
mp_irecv_dv 2335 11.1 2.465 7.135 2.465 7.135
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.926 6.673
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.533 6.141
arnoldi_extremal 4 6.8 0.000 0.000 5.153 5.170
arnoldi_normal_ev 4 7.8 0.001 0.005 5.153 5.170
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.969 5.144
build_subspace 16 8.4 0.014 0.020 4.851 4.857
calculate_norms 1584 9.8 4.345 4.758 4.345 4.758
ls_scf_post 1 4.0 0.000 0.000 3.758 3.832
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.482 3.825
mp_allgather_i34 111 8.7 1.456 3.740 1.456 3.740
dbcsr_matrix_vector_mult_local 304 10.0 3.053 3.638 3.055 3.640
ls_scf_store_result 1 5.0 0.000 0.000 3.301 3.386
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.889 3.010
dbcsr_sort_data 325 11.1 1.909 2.181 1.909 2.181
make_images_pack 222 9.7 1.820 2.101 1.823 2.104
dbcsr_data_release 9322 10.9 1.331 1.977 1.331 1.977
make_images_sizes 222 9.7 0.000 0.000 0.982 1.958
mp_alltoall_i44 222 10.7 0.981 1.958 0.981 1.958
dbcsr_finalize 304 7.8 0.027 0.032 1.618 1.904
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.900 1.902
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.255000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2198.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 3.343626E+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 0.051 0.088 99.188 99.189
qs_energies 1 2.0 0.000 0.000 98.411 98.416
ls_scf 1 3.0 0.000 0.000 96.705 96.712
dbcsr_multiply_generic 111 6.7 0.018 0.020 79.083 79.330
ls_scf_main 1 4.0 0.001 0.013 59.260 59.263
multiply_cannon 111 7.7 0.068 0.180 52.084 56.867
density_matrix_trs4 2 5.0 0.015 0.161 53.049 53.216
multiply_cannon_loop 111 8.7 0.123 0.150 46.965 50.437
ls_scf_init_scf 1 4.0 0.000 0.001 34.141 34.143
ls_scf_init_matrix_S 1 5.0 0.000 0.001 32.343 32.424
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 29.800 29.825
mp_waitall_1 6369 11.0 22.659 28.921 22.659 28.921
multiply_cannon_multrec 1332 9.7 14.256 17.626 22.215 25.303
make_m2s 222 7.7 0.021 0.053 20.973 22.439
make_images 222 8.7 3.152 3.629 20.907 22.390
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.294 17.523
make_images_data 222 9.7 0.004 0.005 11.587 13.229
hybrid_alltoall_any 227 10.6 0.803 3.767 10.879 12.656
dbcsr_mm_accdrv_process 3641 10.4 0.229 0.409 7.586 9.104
dbcsr_mm_accdrv_process_sort 3641 11.4 7.212 8.692 7.212 8.692
mp_sum_l 887 5.1 4.435 8.207 4.435 8.207
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.363 6.440
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.092 6.140
mp_irecv_dv 3229 10.9 2.068 6.052 2.068 6.052
multiply_cannon_sync_h2d 1332 9.7 5.499 6.021 5.499 6.021
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.611 5.350
arnoldi_extremal 4 6.8 0.000 0.000 5.305 5.333
arnoldi_normal_ev 4 7.8 0.001 0.005 5.304 5.333
build_subspace 16 8.4 0.014 0.021 4.947 4.955
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.660 4.881
mp_allgather_i34 111 8.7 2.199 4.564 2.199 4.564
calculate_norms 2376 9.8 4.203 4.533 4.203 4.533
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.644 3.932
dbcsr_matrix_vector_mult_local 304 10.0 3.227 3.724 3.229 3.726
dbcsr_sort_data 658 11.4 3.060 3.469 3.060 3.469
ls_scf_post 1 4.0 0.000 0.001 3.304 3.309
dbcsr_special_finalize 555 9.7 0.006 0.007 2.800 3.277
dbcsr_merge_single_wm 555 10.7 0.533 0.656 2.792 3.269
ls_scf_store_result 1 5.0 0.000 0.000 3.014 3.106
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.048 3.095
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.442 2.443
dbcsr_data_release 10477 10.7 1.604 2.406 1.604 2.406
rebuild_ks_matrix 3 7.3 0.000 0.000 2.035 2.036
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.012 2.035 2.036
dbcsr_finalize 304 7.8 0.050 0.062 1.821 1.985
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.189000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2736.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 4.685431E+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 0.040 0.058 100.093 100.094
qs_energies 1 2.0 0.000 0.000 99.047 99.051
ls_scf 1 3.0 0.000 0.000 97.108 97.111
dbcsr_multiply_generic 111 6.7 0.018 0.018 78.166 78.361
ls_scf_main 1 4.0 0.000 0.000 62.430 62.431
multiply_cannon 111 7.7 0.101 0.184 55.713 60.551
density_matrix_trs4 2 5.0 0.002 0.003 55.242 55.350
multiply_cannon_loop 111 8.7 0.069 0.078 51.123 52.760
mp_waitall_1 5436 11.0 26.545 32.281 26.545 32.281
ls_scf_init_scf 1 4.0 0.000 0.000 30.926 30.926
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.660 29.694
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.372 27.384
multiply_cannon_multrec 444 9.7 14.085 16.085 21.214 24.318
make_m2s 222 7.7 0.006 0.006 17.557 20.119
make_images 222 8.7 3.738 4.450 17.494 20.058
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.754 16.798
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 5.777 14.867
make_images_data 222 9.7 0.003 0.004 9.813 12.241
hybrid_alltoall_any 227 10.6 0.790 3.771 9.612 12.035
multiply_cannon_sync_h2d 444 9.7 6.562 8.662 6.562 8.662
dbcsr_mm_accdrv_process 3003 10.4 0.160 0.401 6.834 7.933
dbcsr_mm_accdrv_process_sort 3003 11.4 6.491 7.577 6.491 7.577
mp_allgather_i34 111 8.7 2.809 7.061 2.809 7.061
arnoldi_extremal 4 6.8 0.000 0.000 6.008 6.020
arnoldi_normal_ev 4 7.8 0.001 0.005 6.007 6.020
build_subspace 16 8.4 0.015 0.019 5.616 5.629
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.663 4.824
mp_sum_l 887 5.1 2.936 4.655 2.936 4.655
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.262 4.474
dbcsr_matrix_vector_mult_local 304 10.0 3.733 4.217 3.735 4.219
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.573 3.961
mp_irecv_dv 1241 11.2 1.555 3.914 1.555 3.914
ls_scf_post 1 4.0 0.000 0.000 3.752 3.756
calculate_norms 792 9.8 3.561 3.753 3.561 3.753
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.606 3.684
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.965 3.637
ls_scf_store_result 1 5.0 0.000 0.000 3.398 3.448
make_images_sizes 222 9.7 0.000 0.000 1.031 3.309
mp_alltoall_i44 222 10.7 1.030 3.309 1.030 3.309
dbcsr_finalize 304 7.8 0.062 0.078 2.206 2.283
dbcsr_merge_all 275 8.9 0.475 0.527 2.053 2.119
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.084 2.085
rebuild_ks_matrix 3 7.3 0.000 0.000 2.050 2.051
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.050 2.051
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=100.094000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3723.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 8.715518E+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 0.087 0.102 110.820 110.820
qs_energies 1 2.0 0.000 0.000 109.327 109.337
ls_scf 1 3.0 0.000 0.000 106.373 106.383
dbcsr_multiply_generic 111 6.7 0.023 0.027 78.969 79.080
ls_scf_main 1 4.0 0.000 0.000 66.505 66.507
density_matrix_trs4 2 5.0 0.002 0.003 57.169 57.238
multiply_cannon 111 7.7 0.159 0.244 50.640 52.953
multiply_cannon_loop 111 8.7 0.068 0.070 46.970 48.150
ls_scf_init_scf 1 4.0 0.000 0.000 35.806 35.807
ls_scf_init_matrix_S 1 5.0 0.000 0.000 34.075 34.088
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 30.656 30.663
mp_waitall_1 4527 11.1 22.652 27.007 22.652 27.007
make_m2s 222 7.7 0.007 0.007 24.511 25.688
make_images 222 8.7 4.595 5.003 24.401 25.576
multiply_cannon_multrec 444 9.7 17.856 18.535 22.787 23.752
make_images_data 222 9.7 0.003 0.004 13.376 16.358
hybrid_alltoall_any 227 10.6 1.669 3.662 13.108 16.268
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.566 11.695
multiply_cannon_sync_h2d 444 9.7 8.845 8.891 8.845 8.891
arnoldi_extremal 4 6.8 0.000 0.000 7.655 7.663
arnoldi_normal_ev 4 7.8 0.003 0.009 7.655 7.663
build_subspace 16 8.4 0.025 0.035 7.084 7.094
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.653 5.923
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.629 5.826
dbcsr_matrix_vector_mult_local 304 10.0 5.082 5.410 5.084 5.412
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.242 5.333
dbcsr_mm_accdrv_process 1814 10.4 0.444 0.871 4.764 5.148
dbcsr_mm_accdrv_process_sort 1814 11.4 4.180 4.306 4.180 4.306
mp_allgather_i34 111 8.7 1.293 4.161 1.293 4.161
ls_scf_post 1 4.0 0.000 0.000 4.061 4.071
make_images_sizes 222 9.7 0.000 0.000 1.484 3.669
mp_alltoall_i44 222 10.7 1.484 3.669 1.484 3.669
ls_scf_store_result 1 5.0 0.000 0.000 3.434 3.444
calculate_norms 792 9.8 3.242 3.281 3.242 3.281
dbcsr_finalize 304 7.8 0.082 0.089 3.091 3.188
dbcsr_merge_all 275 8.9 0.893 0.922 2.876 2.967
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.924 2.924
dbcsr_complete_redistribute 5 7.6 1.443 1.495 2.775 2.898
dbcsr_data_release 12724 10.6 2.332 2.870 2.332 2.870
matrix_ls_to_qs 2 6.0 0.000 0.000 2.428 2.568
dbcsr_sort_data 325 11.1 2.444 2.515 2.444 2.515
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.490 2.491
mp_sum_l 887 5.1 1.518 2.473 1.518 2.473
rebuild_ks_matrix 3 7.3 0.000 0.000 2.423 2.425
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.423 2.425
dbcsr_new_transposed 4 7.5 0.277 0.320 2.387 2.410
dbcsr_frobenius_norm 74 6.6 2.056 2.135 2.196 2.244
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=110.820000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6831.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1501a5cde42d9e664f251d02093fe2fc81c3abfc_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 590.200832E+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 4037197.
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 0.113 0.281 268.384 268.386
qs_mol_dyn_low 1 2.0 0.004 0.034 266.729 266.750
qs_forces 5 3.8 0.006 0.046 266.549 266.552
qs_energies 5 4.8 0.004 0.037 262.815 262.843
scf_env_do_scf 5 5.8 0.001 0.019 244.791 244.794
scf_env_do_scf_inner_loop 105 6.6 0.006 0.092 213.000 213.020
qs_scf_new_mos 105 7.6 0.000 0.001 166.514 166.662
qs_scf_loop_do_ot 105 8.6 0.001 0.001 166.513 166.661
ot_scf_mini 105 9.6 0.003 0.010 156.717 156.852
dbcsr_multiply_generic 1445 12.2 0.125 0.135 136.296 136.924
multiply_cannon 1445 13.2 0.275 0.293 116.055 118.675
multiply_cannon_loop 1445 14.2 2.395 2.516 113.671 115.551
velocity_verlet 4 3.0 0.002 0.011 111.746 111.747
qs_ot_get_p 112 10.4 0.001 0.034 65.907 66.225
ot_mini 105 10.6 0.001 0.011 60.749 60.865
qs_ot_p2m_diag 40 11.0 0.020 0.031 54.233 54.303
cp_dbcsr_syevd 40 12.0 0.002 0.010 50.931 50.933
cp_fm_syevd 40 13.0 0.001 0.017 44.988 45.151
multiply_cannon_multrec 69360 15.2 31.607 36.888 39.420 45.016
mp_waitall_1 488190 16.1 35.022 42.090 35.022 42.090
cp_fm_redistribute_end 40 14.0 19.814 39.520 19.821 39.525
cp_fm_syevd_base 40 14.0 19.691 39.412 19.691 39.412
qs_ot_get_derivative 55 11.6 0.001 0.009 38.904 39.028
multiply_cannon_sync_h2d 69360 15.2 30.509 34.855 30.509 34.855
multiply_cannon_metrocomm3 69360 15.2 0.197 0.206 24.870 32.826
rebuild_ks_matrix 110 8.4 0.000 0.000 31.705 31.889
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.023 31.705 31.888
init_scf_loop 7 6.6 0.001 0.013 31.750 31.753
qs_ks_update_qs_env 112 7.6 0.001 0.001 28.664 28.832
prepare_preconditioner 7 7.6 0.000 0.000 26.391 26.420
make_preconditioner 7 8.6 0.000 0.002 26.391 26.420
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.137 23.380
apply_single 62 13.6 0.000 0.000 23.137 23.380
qs_rho_update_rho_low 110 7.6 0.002 0.121 21.872 22.178
calculate_rho_elec 110 8.6 0.030 0.033 21.870 22.177
ot_new_cg_direction 55 11.6 0.001 0.019 21.132 21.133
make_full_inverse_cholesky 7 9.6 0.000 0.000 17.883 17.964
rs_pw_transfer 690 11.5 0.011 0.012 16.674 17.907
density_rs2pw 110 9.6 0.006 0.008 15.434 16.731
init_scf_run 5 5.8 0.000 0.001 15.159 15.160
scf_env_initial_rho_setup 5 6.8 0.000 0.002 15.159 15.160
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.794 15.007
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.853 13.929
pw_transfer 1645 12.4 0.086 0.114 13.219 13.543
fft_wrap_pw1pw2 1425 13.5 0.014 0.018 13.073 13.402
mp_sum_l 4764 12.2 12.158 12.994 12.158 12.994
cp_fm_cholesky_invert 7 10.6 12.032 12.046 12.032 12.046
calculate_dm_sparse 110 9.5 0.000 0.001 11.425 11.629
fft_wrap_pw1pw2_240 915 15.0 1.252 1.353 11.020 11.340
sum_up_and_integrate 60 10.3 0.028 0.031 10.905 10.936
integrate_v_rspace 60 11.3 0.002 0.004 10.877 10.910
check_diag 80 13.5 8.587 8.859 10.643 10.802
qs_vxc_create 110 10.4 0.002 0.006 10.701 10.755
qs_ot_get_derivative_diag 18 12.0 0.000 0.002 10.551 10.609
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 10.237 10.253
calculate_first_density_matrix 1 7.0 0.000 0.004 9.912 10.026
acc_transpose_blocks 69360 15.2 0.364 0.385 9.391 9.811
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.642 9.715
fft3d_pb 915 16.0 2.389 2.761 9.013 9.455
dbcsr_mm_accdrv_process 154766 15.8 4.017 4.170 7.676 8.498
make_full_single_inverse 7 9.6 0.015 0.318 8.179 8.493
make_m2s 2890 13.2 0.082 0.091 7.697 8.405
make_images 2890 14.2 0.243 0.262 7.586 8.293
acc_transpose_blocks_kernels 69360 16.2 0.852 0.906 7.452 7.753
xc_rho_set_and_dset_create 110 12.4 0.077 0.097 7.409 7.664
xc_vxc_pw_create 60 11.3 0.039 0.050 7.205 7.258
multiply_cannon_metrocomm1 69360 15.2 0.093 0.099 4.232 7.113
potential_pw2rs 60 12.3 0.003 0.003 6.891 6.934
jit_kernel_transpose 5 15.0 6.600 6.858 6.600 6.858
xc_pw_derive 510 13.4 0.006 0.007 6.402 6.474
mp_alltoall_z22v 2340 17.7 6.057 6.438 6.057 6.438
rs_pw_transfer_RS2PW_30 110 11.6 1.605 1.708 5.643 5.792
mp_waitany 7680 13.5 4.392 5.731 4.392 5.731
mp_sendrecv_dv 168740 12.6 5.244 5.378 5.244 5.378
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=268.386000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.800000, yerr=2.993326
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 1501a5cde42d9e664f251d02093fe2fc81c3abfc
Summary: empty
Status: OK