=== This is the CP2K Performance-Test ===
Already up to date.
Current branch master is up to date.
Already up to date.
Current branch master is up to date.
GIT Revision: 7d51e9aba56ae0e0080ac2083bd6f96ee184da78
################# 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 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1,
# 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.
#
# Author: Matthias Krack (19.04.2023)
#
# \
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=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2022.11.001
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.1.0
USE_LIBXSMM := 1.17
USE_PLUMED := 2.8.1
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.4
HDF5_VER := 1.12.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/01
job id: 46329067
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/02
job id: 46329068
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/03
job id: 46329069
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/04
job id: 46329070
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/05
job id: 46329071
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/06
job id: 46329072
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/07
job id: 46329074
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/08
job id: 46329075
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/09
job id: 46329076
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/10
job id: 46329077
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/11
job id: 46329078
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/12
job id: 46329079
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/13
job id: 46329080
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/14
job id: 46329082
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/15
job id: 46329083
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/16
job id: 46329084
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/17
job id: 46329085
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/18
job id: 46329086
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/19
job id: 46329087
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/20
job id: 46329089
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/21
job id: 46329090
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/22
job id: 46329091
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/23
job id: 46329092
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/24
job id: 46329094
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/25
job id: 46329095
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/26
job id: 46329096
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/27
job id: 46329097
--- 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/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 344 9.
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 0.036 133.432 133.433
farming_run 1 2.0 132.926 132.928 133.401 133.404
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.448231E+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 1103589.
MP_Allreduce 491 2254389.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.027 115.142 115.143
qs_energies 1 2.0 0.000 0.000 114.952 114.953
mp2_main 1 3.0 0.000 0.000 112.923 112.925
mp2_gpw_main 1 4.0 0.019 0.025 111.941 111.943
mp2_ri_gpw_compute_in 1 5.0 0.172 0.174 92.870 93.383
mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 55.536 56.052
mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.166 41.887 47.297
get_2c_integrals 1 6.0 0.008 0.009 36.666 37.160
integrate_v_rspace 273 8.0 0.434 0.450 25.231 30.352
pw_transfer 6555 10.6 0.380 0.396 27.378 28.070
fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.039 26.730
grid_integrate_task_list 273 9.0 21.033 26.665 21.033 26.665
fft_wrap_pw1pw2_100 2178 12.4 1.139 1.231 23.569 24.260
rpa_ri_compute_en 1 5.0 0.019 0.020 18.962 19.410
compute_2c_integrals 1 7.0 0.002 0.002 19.160 19.161
compute_2c_integrals_loop_lm 1 8.0 0.003 0.003 18.789 18.897
mp2_eri_2c_integrate_gpw 1 9.0 2.395 2.434 18.787 18.893
cp_fm_cholesky_decompose 12 8.2 17.429 17.979 17.429 17.979
cholesky_decomp 1 7.0 0.000 0.000 16.348 16.889
fft3d_s 5443 13.4 16.201 16.765 16.224 16.788
ao_to_mo_and_store_B_mult_1 272 7.0 10.843 15.567 10.843 15.567
calculate_wavefunction 272 8.0 5.425 5.586 12.567 13.198
rpa_num_int 1 6.0 0.000 0.001 10.608 10.608
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.586 10.607
calc_mat_Q 8 8.0 0.000 0.000 9.460 9.558
contract_S_to_Q 8 9.0 0.000 0.000 8.882 8.981
parallel_gemm_fm 14 9.1 0.000 0.000 8.463 8.561
parallel_gemm_fm_cosma 14 10.1 8.463 8.561 8.463 8.561
calc_potential_gpw 544 9.5 0.005 0.005 8.236 8.552
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.155 8.387
potential_pw2rs 545 10.0 0.107 0.110 7.672 8.225
create_integ_mat 1 6.0 0.022 0.027 7.745 7.745
collocate_single_gaussian 272 10.0 0.039 0.042 7.420 7.629
array2fm 1 7.0 0.000 0.000 6.744 7.161
pw_scatter_s 2720 13.7 4.419 4.588 4.419 4.588
pw_gather_s 2722 13.2 3.879 4.080 3.879 4.080
array2fm_buffer_send 1 8.0 2.987 3.182 2.987 3.182
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.940227, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2794.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 344 10.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.037 395.955 395.958
farming_run 1 2.0 395.212 395.222 395.916 395.920
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788822 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.210466E+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 743 386399.
MP_Allreduce 1941 22272.
MP_Sync 37
MP_Alltoall 77
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 0.010 0.029 209.891 209.892
qs_energies 1 2.0 0.000 0.002 209.678 209.685
scf_env_do_scf 1 3.0 0.000 0.000 106.685 106.685
qs_ks_update_qs_env 5 5.0 0.000 0.000 105.811 105.819
rebuild_ks_matrix 4 6.0 0.000 0.000 105.810 105.818
qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.810 105.818
hfx_ks_matrix 4 8.0 0.001 0.001 105.427 105.432
integrate_four_center 4 9.0 0.144 0.461 105.427 105.431
mp2_main 1 3.0 0.000 0.003 102.703 102.709
mp2_gpw_main 1 4.0 0.037 0.088 101.847 101.856
integrate_four_center_main 4 10.0 0.096 0.637 96.419 100.034
integrate_four_center_bin 269 11.0 96.324 100.014 96.324 100.014
init_scf_loop 1 4.0 0.000 0.000 92.531 92.531
mp2_ri_gpw_compute_in 1 5.0 0.066 0.084 74.960 76.110
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.004 54.502 55.653
mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.158 42.255 47.244
integrate_v_rspace 95 8.0 0.395 0.568 28.638 33.456
pw_transfer 2240 10.6 0.144 0.164 29.947 30.491
fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.946 29.464
grid_integrate_task_list 95 9.0 23.929 28.969 23.929 28.969
ao_to_mo_and_store_B_mult_1 91 7.0 10.561 28.887 10.561 28.887
mp2_ri_gpw_compute_en 1 5.0 0.055 0.063 26.692 28.417
fft_wrap_pw1pw2_100 730 12.4 1.294 1.461 26.646 27.078
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.833 1.899 24.894 24.905
get_2c_integrals 1 6.0 0.000 0.000 20.368 20.393
compute_2c_integrals 1 7.0 0.003 0.004 19.349 19.355
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 18.921 19.224
mp2_eri_2c_integrate_gpw 1 9.0 1.731 1.854 18.920 19.222
fft3d_s 1823 13.4 18.447 18.717 18.460 18.731
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.152 14.152
calculate_wavefunction 91 8.0 2.008 2.049 9.733 9.960
mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.587 8.748 9.298
potential_pw2rs 186 10.0 0.033 0.036 8.653 9.179
local_gemm 172 8.0 8.190 8.730 8.190 8.730
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.287 8.603
mp2_ri_gpw_compute_en_comm 22 7.0 0.506 0.535 7.920 8.434
calc_potential_gpw 182 9.5 0.002 0.002 7.943 8.229
collocate_single_gaussian 91 10.0 0.017 0.021 7.897 8.168
mp_sync 37 10.5 3.652 7.454 3.652 7.454
mp_sendrecv_dm3 2068 8.0 5.942 6.475 5.942 6.475
mp2_ri_gpw_compute_en_ener 172 7.0 6.350 6.458 6.350 6.458
pw_gather_s 912 13.2 4.885 5.303 4.885 5.303
pw_scatter_s 910 13.7 3.930 4.255 3.930 4.255
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=101.845486, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1497.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 432.218112E+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 62385.
MP_Allreduce 10249 272.
MP_Sync 530
MP_Alltoall 2083 291651.
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 0.012 0.029 52.740 52.741
qs_mol_dyn_low 1 2.0 0.003 0.004 52.534 52.542
qs_forces 11 3.9 0.002 0.003 52.466 52.467
qs_energies 11 4.9 0.001 0.002 51.006 51.022
scf_env_do_scf 11 5.9 0.001 0.001 45.057 45.058
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.063 43.064
dbcsr_multiply_generic 2286 12.5 0.093 0.100 33.039 33.460
qs_scf_new_mos 108 7.5 0.000 0.001 33.125 33.425
qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.124 33.424
ot_scf_mini 108 9.5 0.002 0.002 31.458 31.656
multiply_cannon 2286 13.5 0.183 0.189 25.760 27.135
multiply_cannon_loop 2286 14.5 1.471 1.563 25.114 26.482
velocity_verlet 10 3.0 0.001 0.002 25.035 25.035
ot_mini 108 10.5 0.001 0.001 18.760 19.011
qs_ot_get_derivative 108 11.5 0.001 0.005 15.842 16.008
mp_waitall_1 245248 16.5 8.133 14.443 8.133 14.443
multiply_cannon_metrocomm3 54864 15.5 0.067 0.072 5.855 12.658
multiply_cannon_multrec 54864 15.5 4.277 6.708 7.721 11.191
qs_ot_get_p 119 10.4 0.001 0.001 8.097 8.400
rebuild_ks_matrix 119 8.3 0.000 0.000 7.777 7.930
qs_ks_build_kohn_sham_matrix 119 9.3 0.011 0.012 7.777 7.929
mp_sum_l 7207 12.9 5.436 7.127 5.436 7.127
multiply_cannon_sync_h2d 54864 15.5 5.954 7.095 5.954 7.095
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.857 6.993
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.198 5.650
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.409 5.516
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.374 5.435
init_scf_run 11 5.9 0.000 0.001 4.746 4.746
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.746 4.746
dbcsr_mm_accdrv_process 76910 16.1 1.142 1.815 3.365 4.731
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.551 4.551
sum_up_and_integrate 119 10.3 0.012 0.015 4.419 4.426
integrate_v_rspace 119 11.3 0.002 0.003 4.407 4.415
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.363 4.363
cp_fm_redistribute_end 50 14.0 2.225 4.339 2.230 4.342
cp_fm_diag_elpa_base 50 14.0 2.106 4.233 2.110 4.241
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.064 4.215
calculate_rho_elec 119 8.7 0.012 0.017 4.064 4.215
calculate_dm_sparse 119 9.5 0.000 0.001 2.936 3.109
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.891 3.082
apply_single 119 13.6 0.000 0.000 2.891 3.082
jit_kernel_multiply 13 15.8 2.163 2.829 2.163 2.829
rs_pw_transfer 974 11.9 0.012 0.013 2.616 2.715
multiply_cannon_metrocomm1 54864 15.5 0.052 0.056 1.670 2.682
calculate_first_density_matrix 1 7.0 0.000 0.001 2.646 2.650
ot_diis_step 108 11.5 0.006 0.006 2.637 2.637
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.440 2.504
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.343 2.345
density_rs2pw 119 9.7 0.004 0.004 2.110 2.231
acc_transpose_blocks 54864 15.5 0.223 0.243 1.733 2.194
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.128 2.173
grid_integrate_task_list 119 12.3 2.015 2.119 2.015 2.119
wfi_extrapolate 11 7.9 0.001 0.001 2.042 2.042
init_scf_loop 11 6.9 0.000 0.000 1.977 1.978
mp_sum_d 4135 12.0 1.265 1.956 1.265 1.956
potential_pw2rs 119 12.3 0.004 0.004 1.790 1.797
pw_transfer 1439 11.6 0.052 0.056 1.663 1.728
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.588 1.654
make_m2s 4572 13.5 0.054 0.056 1.528 1.573
make_images 4572 14.5 0.132 0.138 1.446 1.491
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.433 1.457
mp_waitany 12084 13.8 1.213 1.407 1.213 1.407
grid_collocate_task_list 119 9.7 1.291 1.385 1.291 1.385
mp_alltoall_d11v 2130 13.8 1.199 1.383 1.199 1.383
fft3d_ps 1201 14.6 0.371 0.479 1.232 1.295
fft_wrap_pw1pw2_140 487 13.2 0.183 0.199 1.224 1.290
dbcsr_dot_sd 1205 11.9 0.049 0.059 0.696 1.102
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=52.741000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=412.272727, yerr=0.962091
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 468.393984E+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 62664.
MP_Allreduce 10226 305.
MP_Sync 54
MP_Alltoall 2060 1029299.
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 0.013 0.034 38.166 38.166
qs_mol_dyn_low 1 2.0 0.003 0.005 37.983 37.992
qs_forces 11 3.9 0.004 0.010 37.906 37.907
qs_energies 11 4.9 0.002 0.007 36.224 36.227
scf_env_do_scf 11 5.9 0.001 0.001 31.068 31.068
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.679 28.680
dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.196 21.547
qs_scf_new_mos 108 7.5 0.001 0.001 19.689 19.931
qs_scf_loop_do_ot 108 8.5 0.001 0.001 19.688 19.931
ot_scf_mini 108 9.5 0.003 0.003 18.802 18.975
multiply_cannon 2286 13.5 0.207 0.218 16.366 17.962
velocity_verlet 10 3.0 0.004 0.005 17.910 17.911
multiply_cannon_loop 2286 14.5 0.892 0.959 15.291 16.653
ot_mini 108 10.5 0.001 0.002 11.547 11.785
mp_waitall_1 200699 16.5 5.519 10.760 5.519 10.760
multiply_cannon_metrocomm3 27432 15.5 0.066 0.069 4.121 9.525
qs_ot_get_derivative 108 11.5 0.001 0.002 9.107 9.285
multiply_cannon_multrec 27432 15.5 1.971 4.341 5.996 8.737
rebuild_ks_matrix 119 8.3 0.000 0.000 7.084 7.220
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.018 7.083 7.220
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.256 6.380
dbcsr_mm_accdrv_process 47894 16.0 3.156 5.337 3.956 5.813
qs_ot_get_p 119 10.4 0.001 0.001 4.369 4.606
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.518 4.368
apply_preconditioner_dbcsr 119 12.6 0.000 0.001 3.037 4.112
apply_single 119 13.6 0.000 0.000 3.037 4.112
sum_up_and_integrate 119 10.3 0.025 0.030 4.100 4.106
integrate_v_rspace 119 11.3 0.002 0.003 4.075 4.083
mp_sum_l 7207 12.9 1.996 3.947 1.996 3.947
init_scf_run 11 5.9 0.000 0.001 3.945 3.946
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.945 3.945
qs_rho_update_rho_low 119 7.7 0.001 0.002 3.690 3.721
calculate_rho_elec 119 8.7 0.021 0.024 3.689 3.720
qs_ot_p2m_diag 50 11.0 0.009 0.013 2.980 2.998
rs_pw_transfer 974 11.9 0.010 0.011 2.457 2.881
multiply_cannon_sync_h2d 27432 15.5 2.209 2.837 2.209 2.837
make_m2s 4572 13.5 0.052 0.054 2.381 2.592
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.550 2.551
make_images 4572 14.5 0.200 0.237 2.294 2.503
calculate_first_density_matrix 1 7.0 0.001 0.001 2.466 2.469
density_rs2pw 119 9.7 0.004 0.004 2.021 2.456
ot_diis_step 108 11.5 0.011 0.013 2.391 2.391
init_scf_loop 11 6.9 0.000 0.000 2.369 2.369
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.235 2.235
cp_fm_redistribute_end 50 14.0 1.133 2.210 1.136 2.213
calculate_dm_sparse 119 9.5 0.001 0.001 2.125 2.200
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.074 2.166
cp_fm_diag_elpa_base 50 14.0 1.045 2.119 1.073 2.159
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.926 1.928
grid_integrate_task_list 119 12.3 1.836 1.916 1.836 1.916
pw_transfer 1439 11.6 0.065 0.069 1.883 1.913
jit_kernel_multiply 9 16.2 0.748 1.853 0.748 1.853
potential_pw2rs 119 12.3 0.006 0.006 1.835 1.845
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.791 1.822
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.746 1.784
make_images_data 4572 15.5 0.045 0.051 1.112 1.531
prepare_preconditioner 11 7.9 0.000 0.000 1.480 1.508
make_preconditioner 11 8.9 0.000 0.000 1.480 1.508
acc_transpose_blocks 27432 15.5 0.109 0.114 1.205 1.500
fft_wrap_pw1pw2_140 487 13.2 0.202 0.211 1.430 1.460
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.384 1.441
wfi_extrapolate 11 7.9 0.001 0.002 1.428 1.428
hybrid_alltoall_any 4725 16.4 0.050 0.111 0.959 1.399
grid_collocate_task_list 119 9.7 1.227 1.369 1.227 1.369
fft3d_ps 1201 14.6 0.523 0.582 1.341 1.367
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.343 1.351
mp_allgather_i34 2286 14.5 0.517 1.257 0.517 1.257
mp_alltoall_d11v 2130 13.8 1.124 1.226 1.124 1.226
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.171 1.219
mp_sum_d 4135 12.0 0.554 0.994 0.554 0.994
mp_waitany 5720 13.7 0.514 0.979 0.514 0.979
rs_pw_transfer_RS2PW_140 130 11.5 0.138 0.147 0.539 0.959
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.943 0.945
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.885 0.899
acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.672 0.884
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.166000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=445.272727, yerr=1.863082
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 503.832576E+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 63497.
MP_Allreduce 10075 307.
MP_Sync 54
MP_Alltoall 1821 2533805.
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 0.017 0.031 31.924 31.925
qs_mol_dyn_low 1 2.0 0.003 0.005 31.617 31.624
qs_forces 11 3.9 0.003 0.003 31.387 31.388
qs_energies 11 4.9 0.003 0.006 29.816 29.819
scf_env_do_scf 11 5.9 0.001 0.001 25.213 25.213
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 22.732 22.733
dbcsr_multiply_generic 2286 12.5 0.096 0.098 16.135 16.222
velocity_verlet 10 3.0 0.001 0.002 15.183 15.189
qs_scf_new_mos 108 7.5 0.001 0.001 14.627 14.657
qs_scf_loop_do_ot 108 8.5 0.001 0.001 14.626 14.657
ot_scf_mini 108 9.5 0.002 0.003 13.915 13.938
multiply_cannon 2286 13.5 0.196 0.207 12.947 13.793
multiply_cannon_loop 2286 14.5 0.630 0.657 12.176 13.054
ot_mini 108 10.5 0.001 0.001 8.598 8.623
multiply_cannon_multrec 18288 15.5 1.947 2.942 6.737 7.130
qs_ot_get_derivative 108 11.5 0.001 0.005 7.099 7.121
rebuild_ks_matrix 119 8.3 0.000 0.000 6.336 6.357
qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.018 6.335 6.356
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.597 5.615
dbcsr_mm_accdrv_process 38222 16.0 4.231 5.263 4.706 5.502
sum_up_and_integrate 119 10.3 0.030 0.031 3.923 3.929
integrate_v_rspace 119 11.3 0.003 0.003 3.893 3.902
mp_waitall_1 158411 16.6 2.533 3.554 2.533 3.554
init_scf_run 11 5.9 0.000 0.001 3.420 3.420
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.420 3.420
qs_rho_update_rho_low 119 7.7 0.001 0.002 3.407 3.415
calculate_rho_elec 119 8.7 0.031 0.032 3.407 3.415
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.620 3.251
qs_ot_get_p 119 10.4 0.001 0.001 3.165 3.187
init_scf_loop 11 6.9 0.001 0.003 2.463 2.465
rs_pw_transfer 974 11.9 0.009 0.010 2.206 2.452
multiply_cannon_metrocomm3 18288 15.5 0.044 0.045 1.449 2.450
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.057 2.356
apply_single 119 13.6 0.000 0.000 2.057 2.356
calculate_first_density_matrix 1 7.0 0.001 0.002 2.213 2.214
density_rs2pw 119 9.7 0.004 0.005 1.925 2.185
qs_ot_p2m_diag 50 11.0 0.013 0.017 2.151 2.156
pw_transfer 1439 11.6 0.065 0.069 1.888 1.898
grid_integrate_task_list 119 12.3 1.801 1.895 1.801 1.895
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.892 1.893
make_m2s 4572 13.5 0.044 0.046 1.731 1.889
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.796 1.808
calculate_dm_sparse 119 9.5 0.000 0.001 1.796 1.806
make_images 4572 14.5 0.190 0.204 1.647 1.803
potential_pw2rs 119 12.3 0.007 0.008 1.689 1.693
prepare_preconditioner 11 7.9 0.000 0.000 1.673 1.676
make_preconditioner 11 8.9 0.000 0.001 1.673 1.676
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.654 1.655
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.646 1.655
cp_fm_diag_elpa_base 50 14.0 1.623 1.633 1.644 1.653
multiply_cannon_sync_h2d 18288 15.5 1.399 1.615 1.399 1.615
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.526 1.610
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.520 1.527
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.516 1.526
ot_diis_step 108 11.5 0.011 0.011 1.480 1.480
fft_wrap_pw1pw2_140 487 13.2 0.254 0.261 1.448 1.458
mp_sum_l 7207 12.9 1.069 1.404 1.069 1.404
grid_collocate_task_list 119 9.7 1.215 1.366 1.215 1.366
fft3d_ps 1201 14.6 0.529 0.545 1.282 1.294
acc_transpose_blocks 18288 15.5 0.075 0.077 1.233 1.250
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.175 1.180
wfi_extrapolate 11 7.9 0.001 0.001 1.152 1.152
jit_kernel_multiply 6 16.3 0.424 1.093 0.424 1.093
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.954 0.956
make_images_data 4572 15.5 0.044 0.048 0.784 0.950
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.863 0.885
hybrid_alltoall_any 4725 16.4 0.055 0.113 0.675 0.877
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.808 0.811
acc_transpose_blocks_kernels 18288 16.5 0.210 0.217 0.794 0.805
mp_alltoall_d11v 2130 13.8 0.646 0.776 0.646 0.776
mp_waitany 9880 13.7 0.509 0.757 0.509 0.757
rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.127 0.501 0.741
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.661 0.738
cp_fm_cholesky_invert 11 10.9 0.700 0.703 0.700 0.703
mp_alltoall_z22v 1201 16.6 0.609 0.681 0.609 0.681
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.925000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=478.181818, yerr=2.166614
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 536.616960E+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 63496.
MP_Allreduce 10074 349.
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 0.010 0.026 34.333 34.333
qs_mol_dyn_low 1 2.0 0.003 0.003 34.151 34.172
qs_forces 11 3.9 0.002 0.003 34.087 34.089
qs_energies 11 4.9 0.002 0.002 32.373 32.380
scf_env_do_scf 11 5.9 0.001 0.002 27.483 27.484
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.148 24.149
dbcsr_multiply_generic 2286 12.5 0.100 0.104 17.720 17.841
velocity_verlet 10 3.0 0.001 0.002 17.510 17.511
qs_scf_new_mos 108 7.5 0.001 0.001 15.807 15.861
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.806 15.860
multiply_cannon 2286 13.5 0.226 0.259 14.377 15.185
ot_scf_mini 108 9.5 0.002 0.003 14.883 14.936
multiply_cannon_loop 2286 14.5 0.935 0.967 13.462 14.112
ot_mini 108 10.5 0.001 0.001 9.011 9.079
multiply_cannon_multrec 27432 15.5 2.320 2.992 8.562 8.966
dbcsr_mm_accdrv_process 47916 15.9 5.470 7.286 6.149 7.368
qs_ot_get_derivative 108 11.5 0.001 0.002 7.211 7.264
rebuild_ks_matrix 119 8.3 0.000 0.000 6.509 6.577
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.014 6.509 6.577
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.775 5.835
sum_up_and_integrate 119 10.3 0.035 0.038 3.758 3.766
integrate_v_rspace 119 11.3 0.003 0.003 3.722 3.731
init_scf_run 11 5.9 0.000 0.001 3.564 3.564
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.563 3.564
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.476 3.502
calculate_rho_elec 119 8.7 0.041 0.046 3.476 3.502
qs_ot_get_p 119 10.4 0.001 0.001 3.293 3.368
init_scf_loop 11 6.9 0.000 0.000 3.315 3.316
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.781 3.099
prepare_preconditioner 11 7.9 0.000 0.000 2.489 2.497
make_preconditioner 11 8.9 0.000 0.000 2.489 2.497
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.101 2.429
mp_waitall_1 137007 16.6 1.749 2.257 1.749 2.257
calculate_first_density_matrix 1 7.0 0.000 0.001 2.209 2.210
make_m2s 4572 13.5 0.054 0.056 2.070 2.189
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.951 2.145
apply_single 119 13.6 0.000 0.000 1.950 2.145
rs_pw_transfer 974 11.9 0.009 0.009 1.930 2.123
density_rs2pw 119 9.7 0.004 0.004 1.887 2.082
make_images 4572 14.5 0.271 0.332 1.963 2.080
qs_ot_p2m_diag 50 11.0 0.015 0.022 2.065 2.074
calculate_dm_sparse 119 9.5 0.000 0.000 2.013 2.068
pw_transfer 1439 11.6 0.065 0.070 1.975 2.012
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.882 1.922
grid_integrate_task_list 119 12.3 1.813 1.917 1.813 1.917
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.862 1.890
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.779 1.780
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.761 1.761
ot_diis_step 108 11.5 0.012 0.012 1.760 1.761
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.612 1.633
fft_wrap_pw1pw2_140 487 13.2 0.288 0.301 1.562 1.602
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.513 1.523
potential_pw2rs 119 12.3 0.008 0.009 1.517 1.521
cp_fm_diag_elpa_base 50 14.0 1.481 1.497 1.511 1.521
jit_kernel_multiply 8 16.0 0.619 1.486 0.619 1.486
acc_transpose_blocks 27432 15.5 0.109 0.111 1.441 1.475
multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.858 1.421
fft3d_ps 1201 14.6 0.556 0.607 1.320 1.345
grid_collocate_task_list 119 9.7 1.221 1.343 1.221 1.343
wfi_extrapolate 11 7.9 0.001 0.001 1.307 1.307
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.207 1.216
mp_sum_l 7207 12.9 0.842 1.194 0.842 1.194
cp_fm_upper_to_full 72 14.2 0.812 1.156 0.812 1.156
multiply_cannon_sync_h2d 27432 15.5 1.003 1.097 1.003 1.097
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.079 1.096
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.079 1.081
dbcsr_complete_redistribute 329 12.2 0.119 0.142 0.735 1.008
make_images_data 4572 15.5 0.044 0.048 0.795 0.915
hybrid_alltoall_any 4725 16.4 0.062 0.151 0.706 0.894
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.793 0.873
mp_alltoall_d11v 2130 13.8 0.726 0.843 0.726 0.843
acc_transpose_blocks_kernels 27432 16.5 0.268 0.276 0.816 0.834
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.822 0.828
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.543 0.809
cp_fm_cholesky_invert 11 10.9 0.714 0.717 0.714 0.717
mp_alltoall_i22 627 13.8 0.426 0.717 0.426 0.717
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=34.333000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=509.727273, yerr=2.799055
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 594.022400E+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 63495.
MP_Allreduce 10074 348.
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 0.013 0.032 27.963 27.963
qs_mol_dyn_low 1 2.0 0.003 0.004 27.521 27.801
qs_forces 11 3.9 0.002 0.003 27.437 27.438
qs_energies 11 4.9 0.001 0.002 25.710 25.713
scf_env_do_scf 11 5.9 0.001 0.002 21.056 21.056
scf_env_do_scf_inner_loop 108 6.5 0.004 0.007 18.604 18.605
velocity_verlet 10 3.0 0.001 0.002 14.297 14.300
dbcsr_multiply_generic 2286 12.5 0.094 0.099 11.884 11.955
qs_scf_new_mos 108 7.5 0.001 0.001 10.651 10.678
qs_scf_loop_do_ot 108 8.5 0.001 0.001 10.651 10.677
ot_scf_mini 108 9.5 0.002 0.002 9.982 10.009
multiply_cannon 2286 13.5 0.230 0.241 9.414 9.864
multiply_cannon_loop 2286 14.5 0.329 0.339 8.515 8.692
multiply_cannon_multrec 9144 15.5 1.574 1.824 5.726 5.984
rebuild_ks_matrix 119 8.3 0.000 0.000 5.962 5.980
qs_ks_build_kohn_sham_matrix 119 9.3 0.015 0.018 5.961 5.979
ot_mini 108 10.5 0.001 0.001 5.510 5.543
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.304 5.320
qs_ot_get_derivative 108 11.5 0.001 0.002 4.214 4.241
dbcsr_mm_accdrv_process 12550 15.8 3.144 4.100 4.052 4.142
sum_up_and_integrate 119 10.3 0.038 0.041 3.644 3.648
integrate_v_rspace 119 11.3 0.003 0.003 3.606 3.611
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.515 3.521
calculate_rho_elec 119 8.7 0.060 0.061 3.514 3.521
init_scf_run 11 5.9 0.000 0.001 3.221 3.221
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.221 3.221
qs_ot_get_p 119 10.4 0.001 0.001 2.700 2.751
init_scf_loop 11 6.9 0.000 0.000 2.433 2.434
calculate_first_density_matrix 1 7.0 0.000 0.001 2.094 2.095
pw_transfer 1439 11.6 0.066 0.069 2.044 2.055
density_rs2pw 119 9.7 0.004 0.004 1.827 1.964
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.951 1.962
grid_integrate_task_list 119 12.3 1.851 1.948 1.851 1.948
mp_waitall_1 115863 16.7 1.362 1.869 1.362 1.869
make_m2s 4572 13.5 0.035 0.036 1.713 1.867
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.794 1.797
rs_pw_transfer 974 11.9 0.008 0.008 1.659 1.793
make_images 4572 14.5 0.269 0.300 1.623 1.775
jit_kernel_multiply 10 15.9 0.870 1.739 0.870 1.739
calculate_dm_sparse 119 9.5 0.000 0.000 1.697 1.718
prepare_preconditioner 11 7.9 0.000 0.000 1.700 1.704
make_preconditioner 11 8.9 0.000 0.000 1.700 1.704
fft_wrap_pw1pw2_140 487 13.2 0.366 0.376 1.608 1.621
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.592 1.618
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.603 1.603
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.528 1.529
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.493 1.520
grid_collocate_task_list 119 9.7 1.271 1.390 1.271 1.390
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.374 1.382
potential_pw2rs 119 12.3 0.010 0.011 1.376 1.381
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.310 1.318
cp_fm_diag_elpa_base 50 14.0 1.284 1.299 1.308 1.317
fft3d_ps 1201 14.6 0.560 0.571 1.283 1.291
ot_diis_step 108 11.5 0.012 0.013 1.285 1.285
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.226 1.227
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.171 1.198
apply_single 119 13.6 0.000 0.000 1.170 1.198
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.120 1.124
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.093 1.104
wfi_extrapolate 11 7.9 0.001 0.001 1.078 1.078
hybrid_alltoall_any 4725 16.4 0.063 0.176 0.788 1.031
make_images_data 4572 15.5 0.038 0.042 0.802 0.990
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.869 0.925
acc_transpose_blocks 9144 15.5 0.038 0.039 0.898 0.907
mp_alltoall_d11v 2130 13.8 0.770 0.899 0.770 0.899
cp_fm_cholesky_invert 11 10.9 0.850 0.852 0.850 0.852
multiply_cannon_sync_h2d 9144 15.5 0.713 0.798 0.713 0.798
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.779 0.787
qs_env_update_s_mstruct 11 6.9 0.002 0.007 0.680 0.730
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.704 0.712
multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.331 0.687
acc_transpose_blocks_kernels 9144 16.5 0.117 0.121 0.657 0.662
mp_allgather_i34 2286 14.5 0.230 0.647 0.230 0.647
mp_alltoall_z22v 1201 16.6 0.597 0.629 0.597 0.629
mp_waitany 5200 13.7 0.441 0.573 0.441 0.573
qs_create_task_list 11 7.9 0.000 0.001 0.541 0.568
generate_qs_task_list 11 8.9 0.187 0.209 0.541 0.568
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.963000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=562.000000, yerr=4.767313
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 732.737536E+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 63729.
MP_Allreduce 10074 433.
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 0.015 0.035 40.656 40.656
qs_mol_dyn_low 1 2.0 0.003 0.003 40.438 40.446
qs_forces 11 3.9 0.002 0.002 40.373 40.375
qs_energies 11 4.9 0.001 0.001 38.413 38.418
scf_env_do_scf 11 5.9 0.001 0.001 32.868 32.869
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.137 25.138
velocity_verlet 10 3.0 0.001 0.001 23.012 23.019
dbcsr_multiply_generic 2286 12.5 0.101 0.104 17.172 17.405
qs_scf_new_mos 108 7.5 0.001 0.001 15.538 15.636
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.537 15.635
ot_scf_mini 108 9.5 0.002 0.002 14.473 14.574
multiply_cannon 2286 13.5 0.303 0.310 13.369 14.322
multiply_cannon_loop 2286 14.5 0.344 0.349 12.137 13.091
ot_mini 108 10.5 0.001 0.001 8.702 8.817
multiply_cannon_multrec 9144 15.5 3.288 4.605 8.496 8.555
init_scf_loop 11 6.9 0.000 0.000 7.706 7.709
rebuild_ks_matrix 119 8.3 0.000 0.000 7.174 7.317
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.174 7.317
qs_ot_get_derivative 108 11.5 0.001 0.001 6.694 6.796
prepare_preconditioner 11 7.9 0.000 0.000 6.763 6.777
make_preconditioner 11 8.9 0.000 0.000 6.763 6.777
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.314 6.657
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.482 6.612
dbcsr_mm_accdrv_process 12550 15.8 4.602 6.282 5.086 6.320
cp_fm_upper_to_full 72 14.2 3.170 4.563 3.170 4.563
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.161 4.167
calculate_rho_elec 119 8.7 0.118 0.121 4.161 4.167
sum_up_and_integrate 119 10.3 0.065 0.066 3.930 3.937
integrate_v_rspace 119 11.3 0.003 0.004 3.865 3.871
init_scf_run 11 5.9 0.000 0.001 3.515 3.515
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.514 3.514
qs_ot_get_p 119 10.4 0.001 0.001 3.076 3.215
mp_waitall_1 94719 16.7 2.216 3.163 2.216 3.163
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.403 2.838
dbcsr_complete_redistribute 329 12.2 0.293 0.299 1.973 2.799
pw_transfer 1439 11.6 0.069 0.069 2.613 2.619
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.515 2.521
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.675 2.486
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.186 2.439
apply_single 119 13.6 0.000 0.000 2.186 2.439
make_m2s 4572 13.5 0.038 0.038 2.220 2.374
mp_alltoall_i22 627 13.8 1.419 2.262 1.419 2.262
make_images 4572 14.5 0.350 0.381 2.100 2.255
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.444 2.248
calculate_dm_sparse 119 9.5 0.000 0.000 2.133 2.152
fft_wrap_pw1pw2_140 487 13.2 0.618 0.621 2.128 2.135
density_rs2pw 119 9.7 0.004 0.004 2.110 2.131
multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.207 2.102
calculate_first_density_matrix 1 7.0 0.000 0.000 2.087 2.088
grid_integrate_task_list 119 12.3 2.043 2.058 2.043 2.058
ot_diis_step 108 11.5 0.014 0.014 1.984 1.984
qs_ot_p2m_diag 50 11.0 0.042 0.043 1.863 1.864
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.785 1.786
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.767 1.769
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.638 1.691
mp_sum_l 7207 12.9 1.035 1.676 1.035 1.676
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.595 1.595
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.539 1.580
fft3d_ps 1201 14.6 0.594 0.604 1.530 1.535
grid_collocate_task_list 119 9.7 1.476 1.492 1.476 1.492
rs_pw_transfer 974 11.9 0.009 0.009 1.399 1.425
cp_fm_cholesky_invert 11 10.9 1.402 1.405 1.402 1.405
wfi_extrapolate 11 7.9 0.001 0.001 1.361 1.361
hybrid_alltoall_any 4725 16.4 0.088 0.147 1.128 1.351
potential_pw2rs 119 12.3 0.014 0.014 1.341 1.343
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.316 1.316
cp_fm_diag_elpa_base 50 14.0 1.171 1.223 1.315 1.315
make_images_data 4572 15.5 0.042 0.045 1.071 1.257
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.214 1.223
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.116 1.134
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.095 1.118
mp_alltoall_d11v 2130 13.8 1.037 1.066 1.037 1.066
multiply_cannon_sync_h2d 9144 15.5 1.041 1.045 1.041 1.045
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.984 1.019
qs_create_task_list 11 7.9 0.000 0.000 0.935 0.947
generate_qs_task_list 11 8.9 0.369 0.389 0.935 0.947
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.903 0.917
acc_transpose_blocks 9144 15.5 0.039 0.040 0.898 0.905
mp_alltoall_z22v 1201 16.6 0.801 0.816 0.801 0.816
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=40.656000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=696.818182, yerr=6.293116
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 482.680832E+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 66218.
MP_Allreduce 9696 492.
MP_Sync 52
MP_Alltoall 1938 1631035.
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 0.013 0.029 80.550 80.551
qs_mol_dyn_low 1 2.0 0.003 0.004 80.293 80.302
qs_forces 11 3.9 0.003 0.004 80.201 80.201
qs_energies 11 4.9 0.002 0.002 77.334 77.357
scf_env_do_scf 11 5.9 0.001 0.004 68.616 68.619
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 63.249 63.250
dbcsr_multiply_generic 2055 12.4 0.107 0.109 49.893 50.112
qs_scf_new_mos 99 7.5 0.000 0.001 46.027 46.153
qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.026 46.153
ot_scf_mini 99 9.5 0.002 0.002 43.707 43.783
multiply_cannon 2055 13.4 0.179 0.185 41.887 42.859
multiply_cannon_loop 2055 14.4 1.509 1.541 40.970 41.962
velocity_verlet 10 3.0 0.001 0.002 41.689 41.690
ot_mini 99 10.5 0.001 0.001 25.582 25.658
qs_ot_get_derivative 99 11.5 0.001 0.002 18.867 18.975
multiply_cannon_multrec 49320 15.4 12.535 13.171 17.382 18.165
rebuild_ks_matrix 110 8.3 0.000 0.001 14.508 14.608
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.508 14.607
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.715 12.805
mp_waitall_1 220248 16.4 10.305 11.031 10.305 11.031
multiply_cannon_sync_h2d 49320 15.4 10.388 10.956 10.388 10.956
qs_ot_get_p 110 10.4 0.001 0.001 9.718 9.810
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.185 7.722
apply_single 110 13.6 0.000 0.001 7.185 7.722
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.955 7.482
multiply_cannon_metrocomm3 49320 15.4 0.078 0.081 6.314 7.346
sum_up_and_integrate 110 10.3 0.036 0.043 7.056 7.069
integrate_v_rspace 110 11.3 0.003 0.004 7.020 7.042
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.683 6.723
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.509 6.679
calculate_rho_elec 110 8.6 0.021 0.026 6.509 6.678
init_scf_run 11 5.9 0.000 0.001 6.673 6.673
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.672 6.673
ot_diis_step 99 11.5 0.006 0.006 6.534 6.534
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.699 5.699
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.498 5.542
init_scf_loop 11 6.9 0.000 0.000 5.340 5.341
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.138 5.164
cp_fm_diag_elpa_base 48 14.0 5.126 5.151 5.137 5.163
dbcsr_mm_accdrv_process 87628 16.1 1.915 1.979 4.723 4.980
mp_sum_l 6514 12.8 3.812 4.694 3.812 4.694
rs_pw_transfer 902 11.9 0.011 0.013 3.642 4.117
wfi_extrapolate 11 7.9 0.001 0.001 3.986 3.986
make_m2s 4110 13.4 0.061 0.066 3.732 3.849
density_rs2pw 110 9.6 0.004 0.005 3.312 3.802
calculate_dm_sparse 110 9.5 0.001 0.001 3.690 3.791
make_images 4110 14.4 0.176 0.190 3.637 3.757
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.513 3.518
multiply_cannon_metrocomm1 49320 15.4 0.060 0.062 2.211 3.441
grid_integrate_task_list 110 12.3 3.248 3.405 3.248 3.405
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.197 3.227
prepare_preconditioner 11 7.9 0.000 0.000 3.202 3.218
make_preconditioner 11 8.9 0.000 0.000 3.202 3.218
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.133 3.180
pw_transfer 1331 11.6 0.055 0.068 3.067 3.141
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.014 3.063
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 2.979 3.058
fft_wrap_pw1pw2_140 451 13.1 0.452 0.496 2.557 2.639
potential_pw2rs 110 12.3 0.006 0.007 2.588 2.607
calculate_first_density_matrix 1 7.0 0.000 0.001 2.597 2.606
jit_kernel_multiply 13 15.9 2.534 2.548 2.534 2.548
mp_alltoall_d11v 2046 13.8 2.018 2.457 2.018 2.457
mp_waitany 14300 13.8 1.834 2.384 1.834 2.384
grid_collocate_task_list 110 9.6 2.084 2.349 2.084 2.349
fft3d_ps 1111 14.6 0.791 0.876 2.175 2.224
acc_transpose_blocks 49320 15.4 0.207 0.213 2.070 2.124
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.922 1.940
make_images_data 4110 15.4 0.042 0.046 1.712 1.828
mp_sum_d 3889 11.9 1.297 1.814 1.297 1.814
hybrid_alltoall_any 4261 16.3 0.081 0.479 1.493 1.778
cp_fm_cholesky_invert 11 10.9 1.747 1.751 1.747 1.751
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.644 1.671
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.551000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=458.090909, yerr=2.712079
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 567.345152E+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 66437.
MP_Allreduce 9695 570.
MP_Sync 52
MP_Alltoall 1717 2346002.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.028 68.396 68.397
qs_mol_dyn_low 1 2.0 0.003 0.004 68.193 68.203
qs_forces 11 3.9 0.003 0.004 68.113 68.117
qs_energies 11 4.9 0.001 0.002 64.776 64.782
scf_env_do_scf 11 5.9 0.001 0.002 56.320 56.324
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.871 48.871
dbcsr_multiply_generic 2055 12.4 0.115 0.121 37.475 37.676
velocity_verlet 10 3.0 0.001 0.002 35.918 35.920
qs_scf_new_mos 99 7.5 0.001 0.001 32.605 32.751
qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.605 32.750
multiply_cannon 2055 13.4 0.221 0.243 31.000 32.052
ot_scf_mini 99 9.5 0.003 0.003 30.958 31.088
multiply_cannon_loop 2055 14.4 0.917 0.938 29.715 30.536
ot_mini 99 10.5 0.001 0.001 18.049 18.194
multiply_cannon_multrec 24660 15.4 7.637 9.354 13.836 15.514
rebuild_ks_matrix 110 8.3 0.000 0.001 13.773 13.929
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.019 13.773 13.929
qs_ot_get_derivative 99 11.5 0.001 0.004 12.223 12.351
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.112 12.243
mp_waitall_1 176588 16.5 7.557 10.205 7.557 10.205
multiply_cannon_sync_h2d 24660 15.4 7.080 7.938 7.080 7.938
multiply_cannon_metrocomm3 24660 15.4 0.067 0.072 5.132 7.740
init_scf_loop 11 6.9 0.000 0.000 7.415 7.417
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.556 7.287
apply_single 110 13.6 0.000 0.001 6.556 7.287
sum_up_and_integrate 110 10.3 0.053 0.059 6.609 6.619
integrate_v_rspace 110 11.3 0.003 0.003 6.556 6.568
qs_ot_get_p 110 10.4 0.001 0.001 6.287 6.437
dbcsr_mm_accdrv_process 52282 16.1 4.766 5.834 6.038 6.363
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.123 6.132
calculate_rho_elec 110 8.6 0.040 0.048 6.123 6.132
init_scf_run 11 5.9 0.000 0.001 6.109 6.110
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.109 6.109
ot_diis_step 99 11.5 0.010 0.010 5.780 5.780
prepare_preconditioner 11 7.9 0.000 0.000 5.402 5.415
make_preconditioner 11 8.9 0.000 0.000 5.402 5.415
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.614 5.346
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.977 5.131
make_m2s 4110 13.4 0.057 0.059 4.106 4.580
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.462 4.483
make_images 4110 14.4 0.398 0.441 3.999 4.470
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.039 4.039
density_rs2pw 110 9.6 0.004 0.005 3.244 3.843
pw_transfer 1331 11.6 0.066 0.075 3.609 3.743
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.501 3.636
rs_pw_transfer 902 11.9 0.012 0.013 2.917 3.520
wfi_extrapolate 11 7.9 0.001 0.001 3.506 3.506
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.477 3.493
cp_fm_diag_elpa_base 48 14.0 3.432 3.453 3.474 3.490
grid_integrate_task_list 110 12.3 3.152 3.354 3.152 3.354
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.270 3.271
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.133 3.214
fft_wrap_pw1pw2_140 451 13.1 0.521 0.537 3.005 3.140
calculate_dm_sparse 110 9.5 0.001 0.001 2.954 2.981
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.937 2.978
hybrid_alltoall_any 4261 16.3 0.102 0.440 2.039 2.805
make_images_data 4110 15.4 0.046 0.050 2.330 2.805
fft3d_ps 1111 14.6 1.105 1.324 2.474 2.621
cp_fm_cholesky_invert 11 10.9 2.519 2.526 2.519 2.526
calculate_first_density_matrix 1 7.0 0.000 0.001 2.513 2.517
grid_collocate_task_list 110 9.6 2.056 2.468 2.056 2.468
mp_sum_l 6514 12.8 1.740 2.415 1.740 2.415
potential_pw2rs 110 12.3 0.008 0.008 2.396 2.410
mp_alltoall_d11v 2046 13.8 1.741 2.001 1.741 2.001
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.935 1.954
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.843 1.847
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.817 1.839
mp_waitany 10164 13.8 1.209 1.782 1.209 1.782
jit_kernel_multiply 9 16.4 0.922 1.671 0.922 1.671
mp_allgather_i34 2055 14.4 0.612 1.658 0.612 1.658
multiply_cannon_metrocomm4 22605 15.4 0.075 0.081 0.781 1.628
acc_transpose_blocks 24660 15.4 0.110 0.115 1.536 1.554
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.538 1.547
rs_pw_transfer_RS2PW_140 121 11.5 0.205 0.216 0.948 1.543
mp_irecv_dv 57340 16.2 0.656 1.475 0.656 1.475
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.473
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.397000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=537.181818, yerr=6.220467
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 641.998848E+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 66428.
MP_Allreduce 9694 567.
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 0.013 0.030 59.054 59.054
qs_mol_dyn_low 1 2.0 0.003 0.004 58.793 58.804
qs_forces 11 3.9 0.003 0.003 58.723 58.724
qs_energies 11 4.9 0.001 0.002 55.516 55.519
scf_env_do_scf 11 5.9 0.001 0.001 47.648 47.648
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 39.283 39.284
velocity_verlet 10 3.0 0.001 0.002 32.184 32.185
dbcsr_multiply_generic 2055 12.4 0.107 0.112 28.039 28.312
qs_scf_new_mos 99 7.5 0.001 0.001 24.347 24.456
qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.346 24.456
ot_scf_mini 99 9.5 0.002 0.003 23.140 23.252
multiply_cannon 2055 13.4 0.212 0.219 21.973 23.098
multiply_cannon_loop 2055 14.4 0.614 0.627 20.826 21.852
ot_mini 99 10.5 0.001 0.001 13.232 13.342
rebuild_ks_matrix 110 8.3 0.000 0.000 12.302 12.486
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.302 12.485
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.829 10.997
multiply_cannon_multrec 16440 15.4 3.945 4.861 9.705 10.546
mp_waitall_1 139946 16.5 6.761 9.917 6.761 9.917
qs_ot_get_derivative 99 11.5 0.001 0.002 8.844 8.958
init_scf_loop 11 6.9 0.000 0.000 8.332 8.334
multiply_cannon_metrocomm3 16440 15.4 0.042 0.045 4.209 7.156
prepare_preconditioner 11 7.9 0.000 0.000 6.586 6.606
make_preconditioner 11 8.9 0.000 0.000 6.586 6.606
sum_up_and_integrate 110 10.3 0.061 0.061 6.493 6.508
integrate_v_rspace 110 11.3 0.003 0.003 6.433 6.447
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.933 6.289
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.914 5.924
calculate_rho_elec 110 8.6 0.059 0.060 5.913 5.924
dbcsr_mm_accdrv_process 34862 16.1 4.800 5.157 5.614 5.785
init_scf_run 11 5.9 0.000 0.001 5.491 5.491
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.491 5.491
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.904 5.329
apply_single 110 13.6 0.000 0.000 4.903 5.329
qs_ot_get_p 110 10.4 0.001 0.001 5.149 5.299
make_m2s 4110 13.4 0.049 0.051 4.041 4.414
ot_diis_step 99 11.5 0.010 0.011 4.362 4.362
make_images 4110 14.4 0.391 0.507 3.928 4.300
density_rs2pw 110 9.6 0.004 0.005 3.034 4.243
multiply_cannon_sync_h2d 16440 15.4 3.718 4.203 3.718 4.203
rs_pw_transfer 902 11.9 0.010 0.011 2.594 3.789
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.039 3.674
pw_transfer 1331 11.6 0.066 0.073 3.603 3.610
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.600 3.604
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.496 3.505
grid_integrate_task_list 110 12.3 3.197 3.425 3.197 3.425
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.272 3.272
fft_wrap_pw1pw2_140 451 13.1 0.638 0.644 3.036 3.047
wfi_extrapolate 11 7.9 0.001 0.001 2.939 2.939
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.837 2.839
make_images_data 4110 15.4 0.043 0.047 2.354 2.830
hybrid_alltoall_any 4261 16.3 0.105 0.375 2.122 2.783
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.756 2.765
cp_fm_diag_elpa_base 48 14.0 2.692 2.722 2.755 2.763
cp_fm_cholesky_invert 11 10.9 2.565 2.571 2.565 2.571
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.505 2.556
calculate_dm_sparse 110 9.5 0.001 0.001 2.481 2.510
grid_collocate_task_list 110 9.6 2.081 2.477 2.081 2.477
calculate_first_density_matrix 1 7.0 0.000 0.001 2.468 2.469
multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.861 2.416
mp_waitany 17072 13.8 1.164 2.414 1.164 2.414
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.263 2.335
fft3d_ps 1111 14.6 1.090 1.104 2.318 2.328
mp_irecv_dv 48980 15.7 0.792 2.292 0.792 2.292
potential_pw2rs 110 12.3 0.011 0.011 2.232 2.240
rs_pw_transfer_RS2PW_140 121 11.5 0.174 0.178 0.885 2.069
mp_sum_l 6514 12.8 1.404 2.038 1.404 2.038
mp_alltoall_d11v 2046 13.8 1.685 2.022 1.685 2.022
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.952 1.953
dbcsr_complete_redistribute 325 12.2 0.342 0.371 1.380 1.818
cp_fm_upper_to_full 70 14.2 1.381 1.743 1.381 1.743
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.665 1.682
mp_allgather_i34 2055 14.4 0.472 1.553 0.472 1.553
cp_fm_cholesky_decompose 22 10.9 1.535 1.551 1.535 1.551
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.374 1.500
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.453 1.463
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.947 1.385
acc_transpose_blocks 16440 15.4 0.073 0.076 1.221 1.240
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.222 1.234
rs_gather_matrices 110 12.3 0.234 0.261 0.926 1.209
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.054000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=608.454545, yerr=9.069065
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 720.195584E+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 66426.
MP_Allreduce 9694 608.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.055 64.296 64.298
qs_mol_dyn_low 1 2.0 0.003 0.003 63.984 63.994
qs_forces 11 3.9 0.003 0.003 63.914 63.914
qs_energies 11 4.9 0.003 0.007 60.498 60.501
scf_env_do_scf 11 5.9 0.001 0.002 52.198 52.201
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 40.679 40.681
velocity_verlet 10 3.0 0.001 0.002 36.526 36.528
dbcsr_multiply_generic 2055 12.4 0.115 0.121 28.975 29.177
qs_scf_new_mos 99 7.5 0.001 0.001 25.765 25.881
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.765 25.880
ot_scf_mini 99 9.5 0.003 0.004 24.154 24.270
multiply_cannon 2055 13.4 0.243 0.261 22.289 23.258
multiply_cannon_loop 2055 14.4 0.880 0.903 20.928 21.526
ot_mini 99 10.5 0.001 0.001 13.776 13.910
multiply_cannon_multrec 24660 15.4 4.216 6.929 12.612 13.831
rebuild_ks_matrix 110 8.3 0.000 0.000 12.119 12.219
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 12.118 12.218
init_scf_loop 11 6.9 0.001 0.006 11.480 11.488
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.694 10.780
qs_ot_get_derivative 99 11.5 0.001 0.002 9.642 9.759
prepare_preconditioner 11 7.9 0.000 0.000 9.718 9.732
make_preconditioner 11 8.9 0.000 0.001 9.718 9.732
make_full_inverse_cholesky 11 9.9 0.000 0.000 7.933 9.395
dbcsr_mm_accdrv_process 52304 16.0 7.337 8.690 8.250 9.203
sum_up_and_integrate 110 10.3 0.067 0.070 6.478 6.494
integrate_v_rspace 110 11.3 0.003 0.003 6.411 6.427
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.046 6.059
calculate_rho_elec 110 8.6 0.078 0.082 6.046 6.059
mp_waitall_1 121746 16.5 4.073 5.931 4.073 5.931
qs_ot_get_p 110 10.4 0.002 0.006 5.469 5.600
init_scf_run 11 5.9 0.000 0.001 5.558 5.558
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.557 5.558
make_m2s 4110 13.4 0.059 0.062 5.157 5.475
make_images 4110 14.4 0.576 0.701 5.017 5.330
cp_fm_upper_to_full 70 14.2 3.314 4.818 3.314 4.818
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.014 4.108
apply_single 110 13.6 0.000 0.000 4.014 4.108
ot_diis_step 99 11.5 0.011 0.011 4.097 4.097
dbcsr_complete_redistribute 325 12.2 0.428 0.472 2.646 3.783
qs_ot_p2m_diag 48 11.0 0.054 0.064 3.742 3.755
pw_transfer 1331 11.6 0.066 0.075 3.706 3.739
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.600 3.635
density_rs2pw 110 9.6 0.004 0.004 2.978 3.490
grid_integrate_task_list 110 12.3 3.267 3.481 3.267 3.481
multiply_cannon_sync_h2d 24660 15.4 3.200 3.373 3.200 3.373
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.233 3.294
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.275 3.276
multiply_cannon_metrocomm3 24660 15.4 0.036 0.037 1.421 3.261
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.124 3.253
fft_wrap_pw1pw2_140 451 13.1 0.669 0.690 3.110 3.148
qs_ot_get_derivative_diag 47 12.0 0.001 0.003 2.927 2.989
calculate_dm_sparse 110 9.5 0.001 0.001 2.913 2.945
wfi_extrapolate 11 7.9 0.001 0.001 2.944 2.944
hybrid_alltoall_any 4261 16.3 0.120 0.460 2.196 2.892
make_images_data 4110 15.4 0.045 0.049 2.572 2.891
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.776 2.888
rs_pw_transfer 902 11.9 0.010 0.010 2.343 2.843
mp_alltoall_i22 605 13.7 1.634 2.785 1.634 2.785
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.770 2.772
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.751 2.761
cp_fm_diag_elpa_base 48 14.0 2.606 2.664 2.749 2.759
cp_fm_cholesky_invert 11 10.9 2.580 2.588 2.580 2.588
calculate_first_density_matrix 1 7.0 0.001 0.003 2.521 2.526
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.423 2.464
grid_collocate_task_list 110 9.6 2.179 2.439 2.179 2.439
fft3d_ps 1111 14.6 1.085 1.113 2.362 2.381
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.251 2.252
potential_pw2rs 110 12.3 0.012 0.013 2.140 2.149
mp_alltoall_d11v 2046 13.8 1.696 1.988 1.696 1.988
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.676 1.708
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.598 1.704
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.669 1.681
cp_fm_cholesky_decompose 22 10.9 1.629 1.678 1.629 1.678
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.555
acc_transpose_blocks 24660 15.4 0.102 0.104 1.502 1.527
mp_waitany 13376 13.8 1.062 1.524 1.062 1.524
multiply_cannon_metrocomm4 20550 15.4 0.058 0.062 0.846 1.524
mp_sum_l 6514 12.8 0.847 1.452 0.847 1.452
mp_irecv_dv 62702 16.1 0.746 1.446 0.746 1.446
mp_allgather_i34 2055 14.4 0.458 1.414 0.458 1.414
rs_pw_transfer_RS2PW_140 121 11.5 0.169 0.179 0.811 1.323
qs_env_update_s_mstruct 11 6.9 0.001 0.006 1.200 1.306
jit_kernel_multiply 7 16.2 0.583 1.289 0.583 1.289
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=64.298000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=680.272727, yerr=10.384349
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 820.101120E+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 66424.
MP_Allreduce 9694 649.
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 0.013 0.030 55.134 55.135
qs_mol_dyn_low 1 2.0 0.003 0.003 54.910 54.918
qs_forces 11 3.9 0.003 0.003 54.838 54.839
qs_energies 11 4.9 0.001 0.002 51.147 51.153
scf_env_do_scf 11 5.9 0.001 0.002 42.921 42.922
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.223 35.223
velocity_verlet 10 3.0 0.001 0.002 31.114 31.118
dbcsr_multiply_generic 2055 12.4 0.106 0.112 22.712 22.837
qs_scf_new_mos 99 7.5 0.001 0.001 20.160 20.220
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.159 20.219
ot_scf_mini 99 9.5 0.002 0.002 18.924 18.981
multiply_cannon 2055 13.4 0.244 0.256 17.369 18.443
multiply_cannon_loop 2055 14.4 0.320 0.333 16.040 16.237
rebuild_ks_matrix 110 8.3 0.000 0.000 11.953 12.009
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 11.953 12.008
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.619 10.669
ot_mini 99 10.5 0.001 0.001 10.323 10.375
multiply_cannon_multrec 8220 15.4 3.209 4.426 7.444 8.536
mp_waitall_1 103326 16.6 6.079 7.809 6.079 7.809
init_scf_loop 11 6.9 0.000 0.000 7.652 7.653
qs_ot_get_derivative 99 11.5 0.002 0.006 6.502 6.556
sum_up_and_integrate 110 10.3 0.080 0.081 6.527 6.538
integrate_v_rspace 110 11.3 0.003 0.003 6.447 6.458
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.271 6.291
calculate_rho_elec 110 8.6 0.114 0.115 6.270 6.290
prepare_preconditioner 11 7.9 0.000 0.000 5.990 5.998
make_preconditioner 11 8.9 0.000 0.000 5.990 5.998
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.567 5.642
init_scf_run 11 5.9 0.000 0.001 5.088 5.088
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.087 5.087
dbcsr_mm_accdrv_process 17442 15.9 2.788 3.933 4.104 4.998
qs_ot_get_p 110 10.4 0.001 0.001 4.668 4.728
multiply_cannon_metrocomm3 8220 15.4 0.018 0.018 3.163 4.496
make_m2s 4110 13.4 0.039 0.040 4.115 4.387
make_images 4110 14.4 0.638 0.690 3.986 4.260
pw_transfer 1331 11.6 0.066 0.071 3.933 3.941
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.825 3.837
ot_diis_step 99 11.5 0.012 0.012 3.802 3.802
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.722 3.769
apply_single 110 13.6 0.000 0.000 3.722 3.768
grid_integrate_task_list 110 12.3 3.364 3.530 3.364 3.530
density_rs2pw 110 9.6 0.004 0.004 3.019 3.392
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.334 3.338
fft_wrap_pw1pw2_140 451 13.1 0.835 0.846 3.301 3.320
multiply_cannon_sync_h2d 8220 15.4 2.911 3.054 2.911 3.054
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.039 3.039
cp_fm_cholesky_invert 11 10.9 2.900 2.904 2.900 2.904
make_images_data 4110 15.4 0.038 0.043 2.338 2.769
wfi_extrapolate 11 7.9 0.001 0.001 2.724 2.724
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.687 2.688
hybrid_alltoall_any 4261 16.3 0.200 0.864 2.284 2.659
rs_pw_transfer 902 11.9 0.010 0.010 2.181 2.589
grid_collocate_task_list 110 9.6 2.277 2.538 2.277 2.538
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.522 2.530
cp_fm_diag_elpa_base 48 14.0 2.468 2.489 2.520 2.528
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.505 2.507
calculate_dm_sparse 110 9.5 0.001 0.001 2.465 2.495
fft3d_ps 1111 14.6 1.139 1.164 2.370 2.382
calculate_first_density_matrix 1 7.0 0.001 0.001 2.265 2.268
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.159 2.176
potential_pw2rs 110 12.3 0.015 0.015 2.068 2.071
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.775 1.999
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.870 1.895
mp_alltoall_d11v 2046 13.8 1.635 1.879 1.635 1.879
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.747 1.781
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.663 1.668
cp_fm_cholesky_decompose 22 10.9 1.628 1.644 1.628 1.644
qs_env_update_s_mstruct 11 6.9 0.001 0.001 1.516 1.643
mp_allgather_i34 2055 14.4 0.515 1.581 0.515 1.581
dbcsr_complete_redistribute 325 12.2 0.560 0.579 1.436 1.521
mp_waitany 9240 13.8 1.059 1.497 1.059 1.497
jit_kernel_multiply 8 15.9 1.010 1.446 1.010 1.446
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.428 1.441
qs_create_task_list 11 7.9 0.000 0.001 1.222 1.326
generate_qs_task_list 11 8.9 0.374 0.441 1.222 1.326
multiply_cannon_metrocomm4 6165 15.4 0.017 0.019 0.481 1.298
mp_irecv_dv 24056 15.7 0.456 1.253 0.456 1.253
rs_pw_transfer_RS2PW_140 121 11.5 0.172 0.184 0.801 1.215
rs_gather_matrices 110 12.3 0.325 0.366 0.925 1.167
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.137 1.164
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.135000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=772.545455, yerr=11.949619
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 1.322529E+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 67104.
MP_Allreduce 9672 819.
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 0.017 0.033 86.286 86.286
qs_mol_dyn_low 1 2.0 0.003 0.003 85.988 85.998
qs_forces 11 3.9 0.003 0.003 85.915 85.916
qs_energies 11 4.9 0.001 0.001 81.751 81.753
scf_env_do_scf 11 5.9 0.001 0.001 71.824 71.825
velocity_verlet 10 3.0 0.001 0.001 55.571 55.578
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.368 43.370
init_scf_loop 11 6.9 0.000 0.000 28.386 28.390
dbcsr_multiply_generic 2055 12.4 0.120 0.126 27.965 28.045
prepare_preconditioner 11 7.9 0.000 0.000 26.385 26.392
make_preconditioner 11 8.9 0.000 0.000 26.385 26.392
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.538 25.860
qs_scf_new_mos 99 7.5 0.001 0.001 25.356 25.403
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.356 25.403
ot_scf_mini 99 9.5 0.002 0.002 23.611 23.649
multiply_cannon 2055 13.4 0.346 0.376 21.253 21.920
multiply_cannon_loop 2055 14.4 0.341 0.344 19.517 19.861
cp_fm_upper_to_full 70 14.2 12.989 18.553 12.989 18.553
rebuild_ks_matrix 110 8.3 0.000 0.001 13.938 13.971
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.937 13.971
ot_mini 99 10.5 0.001 0.001 13.209 13.249
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.621 12.651
dbcsr_complete_redistribute 325 12.2 1.028 1.041 7.380 10.854
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.384 9.849
multiply_cannon_multrec 8220 15.4 4.350 4.548 9.505 9.618
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.831 9.254
mp_alltoall_i22 605 13.7 5.457 8.943 5.457 8.943
qs_ot_get_derivative 99 11.5 0.001 0.001 8.718 8.757
mp_waitall_1 84994 16.7 7.221 8.020 7.221 8.020
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.625 7.660
calculate_rho_elec 110 8.6 0.225 0.226 7.624 7.659
sum_up_and_integrate 110 10.3 0.150 0.151 7.219 7.232
integrate_v_rspace 110 11.3 0.004 0.004 7.068 7.080
init_scf_run 11 5.9 0.000 0.001 5.654 5.654
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.654 5.654
make_m2s 4110 13.4 0.043 0.044 5.032 5.512
qs_ot_get_p 110 10.4 0.001 0.001 5.279 5.326
make_images 4110 14.4 0.884 0.934 4.845 5.325
dbcsr_mm_accdrv_process 11614 15.7 3.326 3.655 5.014 5.275
cp_fm_cholesky_invert 11 10.9 5.092 5.097 5.092 5.097
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.616 5.090
apply_single 110 13.6 0.000 0.000 4.616 5.090
multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.669 5.007
pw_transfer 1331 11.6 0.075 0.076 4.977 4.980
fft_wrap_pw1pw2 1111 12.6 0.009 0.010 4.859 4.862
ot_diis_step 99 11.5 0.015 0.015 4.470 4.470
fft_wrap_pw1pw2_140 451 13.1 1.338 1.343 4.247 4.251
multiply_cannon_sync_h2d 8220 15.4 3.949 3.956 3.949 3.956
qs_ot_p2m_diag 48 11.0 0.151 0.155 3.819 3.826
grid_integrate_task_list 110 12.3 3.656 3.713 3.656 3.713
density_rs2pw 110 9.6 0.004 0.004 3.663 3.700
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.677 3.678
hybrid_alltoall_any 4261 16.3 0.257 0.552 2.802 3.425
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.386 3.386
make_images_data 4110 15.4 0.041 0.044 2.698 3.296
wfi_extrapolate 11 7.9 0.001 0.001 3.288 3.288
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.785 3.235
calculate_dm_sparse 110 9.5 0.001 0.001 3.105 3.132
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.823 2.828
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.815 2.815
cp_fm_diag_elpa_base 48 14.0 2.275 2.477 2.814 2.814
fft3d_ps 1111 14.6 1.306 1.315 2.787 2.794
grid_collocate_task_list 110 9.6 2.631 2.653 2.631 2.653
potential_pw2rs 110 12.3 0.021 0.021 2.363 2.365
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.333 2.347
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.310 2.334
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.196 2.260
calculate_first_density_matrix 1 7.0 0.000 0.000 2.246 2.247
rs_pw_transfer 902 11.9 0.010 0.011 2.221 2.240
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.089 2.200
mp_alltoall_d11v 2046 13.8 1.865 1.973 1.865 1.973
cp_fm_cholesky_decompose 22 10.9 1.948 1.968 1.948 1.968
qs_create_task_list 11 7.9 0.000 0.001 1.895 1.947
generate_qs_task_list 11 8.9 0.731 0.786 1.894 1.947
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.916 1.920
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.723 1.752
jit_kernel_multiply 10 15.2 1.487 1.730 1.487 1.730
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.286000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1192.363636, yerr=53.129811
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514751E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755938624 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 618.446848E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175954870160
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 57910.
MP_Allreduce 10979 803.
MP_Sync 87
MP_Alltoall 2226 2510114.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.037 206.133 206.145
qs_mol_dyn_low 1 2.0 0.003 0.006 205.741 205.753
qs_forces 11 3.9 0.005 0.005 205.650 205.660
qs_energies 11 4.9 0.002 0.003 200.053 200.077
scf_env_do_scf 11 5.9 0.001 0.002 183.462 183.475
scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 162.970 162.980
dbcsr_multiply_generic 2507 12.6 0.178 0.184 123.751 124.255
velocity_verlet 10 3.0 0.001 0.002 123.529 123.536
qs_scf_new_mos 117 7.6 0.001 0.001 122.975 123.283
qs_scf_loop_do_ot 117 8.6 0.001 0.001 122.975 123.282
ot_scf_mini 117 9.6 0.003 0.003 116.363 116.647
multiply_cannon 2507 13.6 0.240 0.250 100.806 102.184
multiply_cannon_loop 2507 14.6 2.051 2.111 98.657 100.031
ot_mini 117 10.6 0.001 0.001 65.050 65.410
multiply_cannon_multrec 60168 15.6 33.636 35.773 41.702 43.828
qs_ot_get_derivative 117 11.6 0.002 0.006 40.240 40.545
rebuild_ks_matrix 128 8.3 0.001 0.001 33.735 34.063
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 33.734 34.062
mp_waitall_1 267128 16.5 27.724 31.248 27.724 31.248
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.288 30.578
multiply_cannon_sync_h2d 60168 15.6 27.792 29.983 27.792 29.983
qs_ot_get_p 128 10.4 0.001 0.001 29.407 29.792
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.415 25.104
apply_single 128 13.6 0.001 0.001 24.415 25.104
ot_diis_step 117 11.6 0.007 0.008 24.576 24.578
qs_ot_p2m_diag 83 11.4 0.079 0.092 22.946 23.031
init_scf_loop 11 6.9 0.000 0.001 20.417 20.419
cp_dbcsr_syevd 83 12.4 0.005 0.005 20.402 20.404
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.063 19.261
multiply_cannon_metrocomm3 60168 15.6 0.114 0.119 15.640 17.918
cp_fm_diag_elpa 83 13.4 0.000 0.000 17.431 17.463
cp_fm_diag_elpa_base 83 14.4 17.363 17.409 17.427 17.460
prepare_preconditioner 11 7.9 0.000 0.000 15.825 15.875
make_preconditioner 11 8.9 0.000 0.000 15.825 15.875
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.062 15.238
sum_up_and_integrate 128 10.3 0.090 0.106 14.219 14.238
integrate_v_rspace 128 11.3 0.004 0.005 14.129 14.151
make_m2s 5014 13.6 0.104 0.113 13.623 13.920
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.675 13.843
calculate_rho_elec 128 8.7 0.046 0.065 13.675 13.842
make_images 5014 14.6 0.401 0.420 13.442 13.745
init_scf_run 11 5.9 0.000 0.001 12.417 12.418
scf_env_initial_rho_setup 11 6.9 0.001 0.002 12.417 12.418
density_rs2pw 128 9.7 0.006 0.007 7.051 10.225
mp_sum_l 7870 13.0 8.053 9.385 8.053 9.385
wfi_extrapolate 11 7.9 0.001 0.001 9.163 9.163
cp_fm_cholesky_invert 11 10.9 9.061 9.069 9.061 9.069
rs_pw_transfer 1046 11.9 0.016 0.018 5.746 8.933
calculate_dm_sparse 128 9.5 0.001 0.001 8.425 8.535
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.995 8.190
dbcsr_mm_accdrv_process 124484 16.2 3.059 3.241 7.624 8.113
pw_transfer 1547 11.6 0.074 0.090 7.770 7.947
qs_ot_get_orbitals 117 10.6 0.001 0.001 7.838 7.941
fft_wrap_pw1pw2 1291 12.7 0.011 0.013 7.567 7.744
grid_integrate_task_list 128 12.3 7.044 7.519 7.044 7.519
make_images_data 5014 15.6 0.067 0.072 6.656 7.494
multiply_cannon_metrocomm1 60168 15.6 0.088 0.092 5.673 7.351
hybrid_alltoall_any 5200 16.5 0.290 2.258 5.857 7.126
fft_wrap_pw1pw2_140 523 13.2 1.272 1.315 6.630 6.811
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.646 6.657
mp_waitany 16020 13.9 2.683 5.948 2.683 5.948
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.803 5.905
mp_alltoall_d11v 2415 14.1 4.206 5.845 4.206 5.845
grid_collocate_task_list 128 9.7 4.558 5.795 4.558 5.795
fft3d_ps 1291 14.7 2.144 2.784 5.338 5.652
rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.298 2.113 5.319
potential_pw2rs 128 12.3 0.009 0.010 4.617 4.632
cp_fm_cholesky_decompose 22 10.9 4.598 4.612 4.598 4.612
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.145000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=579.545455, yerr=6.880323
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 2.183246E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 812.191744E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463834845264
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58220.
MP_Allreduce 11003 967.
MP_Sync 87
MP_Alltoall 1969 5618855.
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 0.014 0.033 188.591 188.593
qs_mol_dyn_low 1 2.0 0.003 0.004 188.213 188.228
qs_forces 11 3.9 0.005 0.005 188.125 188.127
qs_energies 11 4.9 0.001 0.002 181.332 181.342
scf_env_do_scf 11 5.9 0.001 0.001 164.989 164.999
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 132.339 132.342
velocity_verlet 10 3.0 0.001 0.001 118.911 118.913
dbcsr_multiply_generic 2507 12.6 0.189 0.194 96.497 97.661
qs_scf_new_mos 117 7.6 0.001 0.001 92.623 93.067
qs_scf_loop_do_ot 117 8.6 0.001 0.001 92.622 93.066
ot_scf_mini 117 9.6 0.004 0.004 87.834 88.319
multiply_cannon 2507 13.6 0.476 0.532 76.864 80.826
multiply_cannon_loop 2507 14.6 1.240 1.277 74.009 76.507
ot_mini 117 10.6 0.001 0.001 49.271 49.743
mp_waitall_1 214728 16.6 24.058 37.314 24.058 37.314
multiply_cannon_multrec 30084 15.6 22.084 26.713 31.687 36.740
rebuild_ks_matrix 128 8.3 0.001 0.001 33.055 33.633
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.019 33.054 33.633
init_scf_loop 11 6.9 0.000 0.000 32.562 32.563
qs_ks_update_qs_env 128 7.6 0.001 0.001 29.719 30.252
multiply_cannon_metrocomm3 30084 15.6 0.090 0.095 15.524 28.552
prepare_preconditioner 11 7.9 0.000 0.000 28.200 28.283
make_preconditioner 11 8.9 0.000 0.000 28.200 28.283
qs_ot_get_derivative 117 11.6 0.001 0.002 27.415 27.890
make_full_inverse_cholesky 11 9.9 0.000 0.000 26.891 27.460
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 21.950 23.010
apply_single 128 13.6 0.001 0.001 21.950 23.009
ot_diis_step 117 11.6 0.014 0.015 21.693 21.695
multiply_cannon_sync_h2d 30084 15.6 19.368 21.621 19.368 21.621
qs_ot_get_p 128 10.4 0.001 0.001 20.502 21.038
cp_fm_cholesky_invert 11 10.9 16.514 16.526 16.514 16.526
qs_ot_p2m_diag 83 11.4 0.187 0.216 15.801 15.835
make_m2s 5014 13.6 0.088 0.094 14.008 15.172
make_images 5014 14.6 1.157 1.350 13.802 14.967
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.668 14.669
sum_up_and_integrate 128 10.3 0.116 0.132 14.618 14.647
integrate_v_rspace 128 11.3 0.004 0.004 14.502 14.535
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.942 13.967
calculate_rho_elec 128 8.7 0.088 0.104 13.941 13.966
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.551 11.581
cp_fm_diag_elpa_base 83 14.4 11.300 11.412 11.546 11.576
init_scf_run 11 5.9 0.000 0.001 11.569 11.570
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.569 11.570
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 10.798 11.136
multiply_cannon_metrocomm4 27577 15.6 0.102 0.117 3.745 10.476
mp_irecv_dv 69486 16.3 3.546 10.085 3.546 10.085
make_images_data 5014 15.6 0.065 0.074 8.531 9.967
density_rs2pw 128 9.7 0.006 0.007 7.340 9.967
dbcsr_mm_accdrv_process 62242 16.2 4.483 5.236 9.058 9.644
hybrid_alltoall_any 5200 16.5 0.343 1.510 7.236 9.320
pw_transfer 1547 11.6 0.086 0.096 8.716 8.767
fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.491 8.547
wfi_extrapolate 11 7.9 0.001 0.001 8.375 8.375
rs_pw_transfer 1046 11.9 0.014 0.017 5.593 8.241
fft_wrap_pw1pw2_140 523 13.2 1.337 1.361 7.529 7.605
grid_integrate_task_list 128 12.3 7.173 7.495 7.173 7.495
cp_fm_cholesky_decompose 22 10.9 6.800 6.895 6.800 6.895
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.125 6.864
calculate_dm_sparse 128 9.5 0.001 0.001 6.440 6.591
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.104 6.113
grid_collocate_task_list 128 9.7 4.705 5.846 4.705 5.846
fft3d_ps 1291 14.7 2.813 2.987 5.798 5.846
mp_sum_l 7870 13.0 3.841 5.655 3.841 5.655
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.276 5.432
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.296 5.355
mp_waitany 11748 13.9 2.458 5.166 2.458 5.166
potential_pw2rs 128 12.3 0.015 0.017 4.877 4.894
rs_pw_transfer_RS2PW_140 139 11.5 0.350 0.381 2.072 4.705
mp_alltoall_d11v 2415 14.1 4.063 4.646 4.063 4.646
mp_allgather_i34 2507 14.6 1.427 4.484 1.427 4.484
dbcsr_complete_redistribute 395 12.7 0.770 0.850 3.083 3.935
mp_sum_d 4470 12.1 2.562 3.926 2.562 3.926
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=188.593000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=774.454545, yerr=1.724879
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796579E+12 0.0% 0.0% 100.0%
flops max/rank 2.906045E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705500928 0.0% 0.0% 100.0%
number of processed stacks 3951168 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1697.1
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 935.665664E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1033760
MPI messages size (bytes):
total size 2.695213E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.607194E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 279168 36591108096
131072 < size <= 4194304 654272 987691483136
4194304 < size <= 16777216 65184 925172905552
16777216 < size 28448 745747251200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3997 58284.
MP_Allreduce 10990 1007.
MP_Sync 86
MP_Alltoall 1700 9383497.
MP_SendRecv 7874 75008.
MP_ISendRecv 7874 75008.
MP_Wait 21654
MP_ISend 11660 275234.
MP_IRecv 11660 275234.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.031 174.380 174.381
qs_mol_dyn_low 1 2.0 0.003 0.003 173.989 174.003
qs_forces 11 3.9 0.004 0.005 173.881 173.887
qs_energies 11 4.9 0.001 0.002 167.212 167.222
scf_env_do_scf 11 5.9 0.001 0.003 151.611 151.612
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 116.821 116.822
velocity_verlet 10 3.0 0.001 0.002 111.838 111.840
dbcsr_multiply_generic 2485 12.5 0.180 0.186 80.992 82.106
qs_scf_new_mos 116 7.6 0.001 0.001 78.889 79.244
qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.888 79.243
ot_scf_mini 116 9.6 0.003 0.004 74.767 75.139
multiply_cannon 2485 13.5 0.497 0.518 61.118 65.435
multiply_cannon_loop 2485 14.5 0.846 0.877 58.099 60.468
ot_mini 116 10.6 0.001 0.001 42.102 42.476
init_scf_loop 11 6.9 0.000 0.001 34.691 34.693
mp_waitall_1 169034 16.6 25.110 34.557 25.110 34.557
rebuild_ks_matrix 127 8.3 0.001 0.001 30.622 31.135
qs_ks_build_kohn_sham_matrix 127 9.3 0.018 0.022 30.621 31.135
prepare_preconditioner 11 7.9 0.000 0.000 30.632 30.702
make_preconditioner 11 8.9 0.000 0.000 30.632 30.702
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.238 29.704
qs_ks_update_qs_env 127 7.6 0.001 0.001 27.544 28.011
multiply_cannon_multrec 19880 15.5 13.366 16.170 21.999 24.868
multiply_cannon_metrocomm3 19880 15.5 0.057 0.062 15.100 24.214
qs_ot_get_derivative 116 11.6 0.002 0.002 22.368 22.736
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.875 20.988
apply_single 127 13.6 0.001 0.001 19.875 20.988
ot_diis_step 116 11.6 0.017 0.018 19.632 19.633
qs_ot_get_p 127 10.4 0.001 0.001 18.100 18.565
make_m2s 4970 13.5 0.080 0.087 14.973 15.820
multiply_cannon_sync_h2d 19880 15.5 14.135 15.727 14.135 15.727
make_images 4970 14.5 1.169 1.257 14.744 15.584
sum_up_and_integrate 127 10.3 0.132 0.143 14.517 14.546
integrate_v_rspace 127 11.3 0.004 0.005 14.385 14.411
qs_rho_update_rho_low 127 7.7 0.001 0.001 14.197 14.229
calculate_rho_elec 127 8.7 0.129 0.144 14.196 14.229
cp_fm_cholesky_invert 11 10.9 14.201 14.210 14.201 14.210
qs_ot_p2m_diag 82 11.4 0.262 0.269 13.955 13.963
cp_dbcsr_syevd 82 12.4 0.005 0.006 12.965 12.966
make_images_data 4970 15.5 0.059 0.066 9.398 10.690
init_scf_run 11 5.9 0.000 0.001 10.607 10.608
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.607 10.607
hybrid_alltoall_any 5155 16.4 0.429 1.956 8.127 9.931
cp_fm_diag_elpa 82 13.4 0.000 0.001 9.863 9.883
cp_fm_diag_elpa_base 82 14.4 9.466 9.617 9.860 9.879
multiply_cannon_metrocomm4 17395 15.5 0.061 0.071 3.427 9.165
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.705 8.958
density_rs2pw 127 9.7 0.006 0.006 7.090 8.956
mp_irecv_dv 49801 16.2 3.307 8.918 3.307 8.918
pw_transfer 1535 11.6 0.085 0.102 8.804 8.909
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.582 8.691
dbcsr_mm_accdrv_process 41158 16.2 4.584 5.249 8.087 8.176
fft_wrap_pw1pw2_140 519 13.2 1.404 1.428 7.611 7.736
grid_integrate_task_list 127 12.3 7.230 7.716 7.230 7.716
wfi_extrapolate 11 7.9 0.001 0.001 7.480 7.480
cp_fm_upper_to_full 104 14.8 5.746 7.275 5.746 7.275
cp_fm_cholesky_decompose 22 10.9 7.217 7.245 7.217 7.245
rs_pw_transfer 1038 11.9 0.013 0.014 5.100 6.994
dbcsr_complete_redistribute 393 12.7 1.165 1.192 4.608 6.388
calculate_dm_sparse 127 9.5 0.001 0.001 5.787 5.891
fft3d_ps 1281 14.7 2.718 2.941 5.723 5.807
grid_collocate_task_list 127 9.7 4.873 5.679 4.873 5.679
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.403 5.412
copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.423 5.197
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.483 5.183
mp_alltoall_d11v 2401 14.1 4.357 4.925 4.357 4.925
mp_allgather_i34 2485 14.5 1.553 4.797 1.553 4.797
potential_pw2rs 127 12.3 0.020 0.022 4.689 4.707
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.522 4.649
mp_sum_l 7804 13.0 3.093 4.436 3.093 4.436
mp_waitany 11660 13.9 2.334 4.302 2.334 4.302
transfer_fm_to_dbcsr 11 9.9 0.019 0.026 2.375 4.097
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.995 4.014
mp_alltoall_i22 712 14.1 1.939 3.801 1.939 3.801
rs_pw_transfer_RS2PW_140 138 11.5 0.328 0.353 1.887 3.773
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.736 3.737
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.574 3.622
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.381000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=883.181818, yerr=8.589827
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410024443904 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444712984576 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796586E+12 0.0% 0.0% 100.0%
flops max/rank 4.320340E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705502176 0.0% 0.0% 100.0%
number of processed stacks 5927808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1131.2
marketing flops 143.508480E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 1.136771E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1133160
MPI messages size (bytes):
total size 2.008142E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.772161E+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 315952 35695099904
131072 < size <= 4194304 709496 778939400192
4194304 < size <= 16777216 69840 660837893360
16777216 < size 30480 532676608000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4003 58195.
MP_Allreduce 11005 1091.
MP_Sync 86
MP_Alltoall 1700 12496381.
MP_SendRecv 5842 75008.
MP_ISendRecv 5842 75008.
MP_Wait 22272
MP_ISend 14840 244848.
MP_IRecv 14840 244848.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.026 0.045 186.241 186.242
qs_mol_dyn_low 1 2.0 0.003 0.006 185.791 185.804
qs_forces 11 3.9 0.006 0.023 185.673 185.677
qs_energies 11 4.9 0.002 0.006 178.490 178.504
scf_env_do_scf 11 5.9 0.001 0.003 161.462 161.473
velocity_verlet 10 3.0 0.001 0.003 123.367 123.371
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 115.369 115.370
dbcsr_multiply_generic 2485 12.5 0.185 0.191 78.508 79.155
qs_scf_new_mos 116 7.6 0.001 0.001 78.196 78.495
qs_scf_loop_do_ot 116 8.6 0.001 0.001 78.195 78.494
ot_scf_mini 116 9.6 0.003 0.005 73.744 74.032
multiply_cannon 2485 13.5 0.557 0.593 54.322 57.198
multiply_cannon_loop 2485 14.5 1.167 1.193 50.603 52.061
init_scf_loop 11 6.9 0.001 0.004 45.972 45.973
ot_mini 116 10.6 0.001 0.003 41.655 41.928
prepare_preconditioner 11 7.9 0.000 0.000 41.851 41.885
make_preconditioner 11 8.9 0.000 0.001 41.851 41.885
make_full_inverse_cholesky 11 9.9 0.011 0.023 35.539 40.496
multiply_cannon_multrec 29820 15.5 13.934 19.275 25.850 30.813
rebuild_ks_matrix 127 8.3 0.001 0.001 29.743 29.975
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.022 29.742 29.975
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.784 26.990
mp_waitall_1 146592 16.7 17.130 26.957 17.130 26.957
qs_ot_get_derivative 116 11.6 0.002 0.003 22.156 22.442
make_m2s 4970 13.5 0.095 0.100 19.960 21.200
make_images 4970 14.5 1.924 2.279 19.656 20.896
apply_preconditioner_dbcsr 127 12.6 0.000 0.001 18.961 19.501
apply_single 127 13.6 0.001 0.001 18.961 19.501
ot_diis_step 116 11.6 0.017 0.020 19.365 19.367
qs_ot_get_p 127 10.4 0.001 0.003 18.452 18.760
cp_fm_upper_to_full 104 14.8 11.331 16.681 11.331 16.681
cp_fm_cholesky_invert 11 10.9 16.000 16.009 16.000 16.009
multiply_cannon_metrocomm3 29820 15.5 0.047 0.050 6.490 15.207
sum_up_and_integrate 127 10.3 0.139 0.151 14.661 14.690
integrate_v_rspace 127 11.3 0.004 0.004 14.522 14.555
qs_ot_p2m_diag 82 11.4 0.339 0.385 14.502 14.553
qs_rho_update_rho_low 127 7.7 0.001 0.002 14.436 14.470
calculate_rho_elec 127 8.7 0.172 0.188 14.435 14.470
cp_dbcsr_syevd 82 12.4 0.006 0.008 13.251 13.253
make_images_data 4970 15.5 0.062 0.066 10.805 12.819
dbcsr_complete_redistribute 393 12.7 1.497 1.621 8.898 12.579
multiply_cannon_sync_h2d 29820 15.5 11.682 12.420 11.682 12.420
dbcsr_mm_accdrv_process 61748 16.2 7.439 8.321 11.491 11.973
hybrid_alltoall_any 5155 16.4 0.520 2.202 9.691 11.910
copy_fm_to_dbcsr 208 11.6 0.002 0.002 7.524 11.234
init_scf_run 11 5.9 0.000 0.001 11.035 11.036
scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.035 11.036
cp_fm_diag_elpa 82 13.4 0.000 0.001 10.235 10.247
cp_fm_diag_elpa_base 82 14.4 9.297 9.595 10.228 10.238
transfer_fm_to_dbcsr 11 9.9 0.001 0.005 6.289 9.930
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.074 9.276
mp_alltoall_i22 712 14.1 5.523 9.206 5.523 9.206
pw_transfer 1535 11.6 0.086 0.102 9.068 9.147
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.843 8.927
density_rs2pw 127 9.7 0.006 0.008 6.904 8.162
fft_wrap_pw1pw2_140 519 13.2 1.551 1.591 7.873 7.970
grid_integrate_task_list 127 12.3 7.408 7.842 7.408 7.842
wfi_extrapolate 11 7.9 0.001 0.004 7.837 7.837
cp_fm_cholesky_decompose 22 10.9 7.472 7.568 7.472 7.568
multiply_cannon_metrocomm4 24850 15.5 0.078 0.090 2.794 7.456
mp_irecv_dv 75445 16.2 2.647 7.187 2.647 7.187
calculate_dm_sparse 127 9.5 0.001 0.001 6.184 6.258
mp_alltoall_d11v 2401 14.1 4.879 6.061 4.879 6.061
rs_pw_transfer 1038 11.9 0.013 0.014 4.693 6.018
fft3d_ps 1281 14.7 2.819 2.896 5.788 5.848
grid_collocate_task_list 127 9.7 5.043 5.729 5.043 5.729
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.542 5.654
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.542 4.544
potential_pw2rs 127 12.3 0.023 0.024 4.515 4.528
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.462 4.517
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.297 4.378
qs_ot_get_orbitals 116 10.6 0.001 0.001 4.148 4.206
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.242000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1070.181818, yerr=18.575733
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/19/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 5.909858E+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 1976192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3444.2
marketing flops 145.646636E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 1.480122E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242592
MPI messages size (bytes):
total size 1.341705E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.530704E+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 114816 60196651008
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726591885696
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9003 51.
MP_Alltoall 9708 795382.
MP_ISend 40388 2101966.
MP_IRecv 40388 2101070.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57898.
MP_Allreduce 11057 1172.
MP_Sync 87
MP_Alltoall 1724 18848449.
MP_SendRecv 3870 122880.
MP_ISendRecv 3870 122880.
MP_Wait 16244
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.030 172.538 172.540
qs_mol_dyn_low 1 2.0 0.003 0.003 172.156 172.168
qs_forces 11 3.9 0.014 0.015 172.036 172.044
qs_energies 11 4.9 0.001 0.002 164.495 164.502
scf_env_do_scf 11 5.9 0.002 0.004 147.109 147.113
velocity_verlet 10 3.0 0.002 0.002 113.672 113.678
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 111.870 111.872
dbcsr_multiply_generic 2527 12.6 0.183 0.196 74.417 74.837
qs_scf_new_mos 118 7.6 0.001 0.001 73.213 73.310
qs_scf_loop_do_ot 118 8.6 0.001 0.001 73.212 73.309
ot_scf_mini 118 9.6 0.004 0.004 68.789 68.861
multiply_cannon 2527 13.6 0.589 0.633 54.606 58.931
multiply_cannon_loop 2527 14.6 0.447 0.463 50.024 50.837
ot_mini 118 10.6 0.001 0.001 39.665 39.734
init_scf_loop 11 6.9 0.000 0.000 35.094 35.097
mp_waitall_1 126780 16.7 26.030 33.246 26.030 33.246
prepare_preconditioner 11 7.9 0.000 0.000 31.196 31.215
make_preconditioner 11 8.9 0.000 0.000 31.196 31.215
rebuild_ks_matrix 129 8.3 0.001 0.001 29.939 30.029
qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.019 29.938 30.028
make_full_inverse_cholesky 11 9.9 0.017 0.027 29.166 29.440
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.237 27.329
multiply_cannon_multrec 10108 15.6 10.461 14.378 17.860 21.082
ot_diis_step 118 11.6 0.020 0.020 20.093 20.093
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.624 19.873
apply_single 129 13.6 0.001 0.001 19.624 19.873
qs_ot_get_derivative 118 11.6 0.002 0.003 19.504 19.578
multiply_cannon_metrocomm3 10108 15.6 0.024 0.025 12.417 19.222
make_m2s 5054 13.6 0.067 0.071 16.333 18.784
make_images 5054 14.6 2.328 2.795 16.025 18.472
cp_fm_cholesky_invert 11 10.9 17.820 17.826 17.820 17.826
qs_ot_get_p 129 10.4 0.001 0.001 16.134 16.221
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.271 15.302
calculate_rho_elec 129 8.7 0.258 0.269 15.271 15.301
sum_up_and_integrate 129 10.3 0.183 0.192 14.974 15.022
integrate_v_rspace 129 11.3 0.004 0.004 14.790 14.838
make_images_data 5054 15.6 0.052 0.060 10.003 12.537
qs_ot_p2m_diag 83 11.4 0.495 0.503 12.500 12.517
multiply_cannon_sync_h2d 10108 15.6 11.723 12.462 11.723 12.462
hybrid_alltoall_any 5240 16.5 0.825 3.850 9.858 12.458
cp_dbcsr_syevd 83 12.4 0.005 0.006 11.387 11.388
init_scf_run 11 5.9 0.000 0.001 10.570 10.570
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.569 10.570
pw_transfer 1559 11.6 0.086 0.096 9.422 9.442
fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.195 9.221
cp_fm_diag_elpa 83 13.4 0.000 0.000 8.453 8.465
cp_fm_diag_elpa_base 83 14.4 8.222 8.296 8.449 8.461
fft_wrap_pw1pw2_140 527 13.2 1.930 1.960 8.170 8.194
grid_integrate_task_list 129 12.3 7.843 8.122 7.843 8.122
cp_fm_cholesky_decompose 22 10.9 7.803 7.926 7.803 7.926
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 7.755 7.807
density_rs2pw 129 9.7 0.006 0.006 6.811 7.696
dbcsr_mm_accdrv_process 20926 16.1 2.744 3.530 7.022 7.684
multiply_cannon_metrocomm1 10108 15.6 0.028 0.029 4.403 7.501
wfi_extrapolate 11 7.9 0.001 0.001 7.473 7.473
mp_allgather_i34 2527 14.6 2.772 7.231 2.772 7.231
calculate_dm_sparse 129 9.5 0.001 0.001 6.143 6.248
grid_collocate_task_list 129 9.7 5.440 6.114 5.440 6.114
fft3d_ps 1301 14.7 2.789 2.858 5.646 5.681
dbcsr_complete_redistribute 395 12.7 2.116 2.151 4.952 5.353
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.283 5.283
mp_alltoall_d11v 2423 14.1 4.756 5.184 4.756 5.184
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.157 5.167
rs_pw_transfer 1054 12.0 0.012 0.013 4.055 4.951
potential_pw2rs 129 12.3 0.026 0.026 4.362 4.376
multiply_cannon_metrocomm4 7581 15.6 0.024 0.027 1.863 4.254
mp_irecv_dv 29086 15.9 1.827 4.181 1.827 4.181
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.111 4.134
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.564 3.879
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.698 3.734
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.616 3.622
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.242 3.547
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.441 3.538
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.484 3.509
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=172.540000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1383.545455, yerr=36.532336
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.233020E+12 0.0% 0.0% 100.0%
flops max/rank 11.786061E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383904 0.0% 0.0% 100.0%
number of processed stacks 1980288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3437.1
marketing flops 145.650931E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 3.101835E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101160
MPI messages size (bytes):
total size 1.144970E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.318403E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 45648 35433480192
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592466352
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 58564.
MP_Allreduce 11104 1511.
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 0.024 0.048 296.171 296.171
qs_mol_dyn_low 1 2.0 0.003 0.003 295.650 295.663
qs_forces 11 3.9 0.005 0.005 295.527 295.531
qs_energies 11 4.9 0.005 0.005 286.263 286.274
scf_env_do_scf 11 5.9 0.001 0.001 263.790 263.804
velocity_verlet 10 3.0 0.001 0.001 213.630 213.640
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 140.722 140.724
init_scf_loop 11 6.9 0.000 0.000 122.814 122.817
prepare_preconditioner 11 7.9 0.000 0.000 117.780 117.807
make_preconditioner 11 8.9 0.000 0.000 117.780 117.807
make_full_inverse_cholesky 11 9.9 0.036 0.039 94.460 114.975
qs_scf_new_mos 118 7.6 0.001 0.001 89.662 89.784
qs_scf_loop_do_ot 118 8.6 0.001 0.001 89.661 89.783
ot_scf_mini 118 9.6 0.004 0.004 84.867 84.909
dbcsr_multiply_generic 2529 12.6 0.216 0.229 83.468 84.041
cp_fm_upper_to_full 106 14.8 52.638 74.976 52.638 74.976
multiply_cannon 2529 13.6 0.708 0.737 58.755 59.264
multiply_cannon_loop 2529 14.6 0.477 0.489 55.139 56.439
ot_mini 118 10.6 0.001 0.001 44.188 44.225
dbcsr_complete_redistribute 397 12.7 4.015 4.088 28.899 41.885
rebuild_ks_matrix 129 8.3 0.001 0.001 38.540 38.587
qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 38.539 38.587
copy_fm_to_dbcsr 210 11.7 0.002 0.002 25.555 38.549
transfer_fm_to_dbcsr 11 9.9 0.031 0.033 23.273 36.084
qs_ks_update_qs_env 129 7.6 0.001 0.001 35.593 35.639
mp_alltoall_i22 720 14.1 21.051 34.165 21.051 34.165
cp_fm_cholesky_invert 11 10.9 32.962 32.968 32.962 32.968
mp_waitall_1 104580 16.8 28.200 32.082 28.200 32.082
qs_ot_get_p 129 10.4 0.001 0.001 25.159 25.174
qs_ot_get_derivative 118 11.6 0.002 0.002 24.082 24.123
qs_ot_p2m_diag 84 11.4 0.889 0.895 21.141 21.170
make_m2s 5058 13.6 0.076 0.079 20.151 20.997
qs_rho_update_rho_low 129 7.7 0.001 0.001 20.517 20.540
calculate_rho_elec 129 8.7 0.485 0.486 20.516 20.540
make_images 5058 14.6 3.826 3.914 19.669 20.517
ot_diis_step 118 11.6 0.022 0.023 20.080 20.081
multiply_cannon_metrocomm3 10116 15.6 0.023 0.025 18.775 19.975
sum_up_and_integrate 129 10.3 0.324 0.326 19.753 19.837
integrate_v_rspace 129 11.3 0.004 0.004 19.428 19.512
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.294 19.498
apply_single 129 13.6 0.001 0.001 19.294 19.498
cp_dbcsr_syevd 84 12.4 0.006 0.006 19.419 19.420
multiply_cannon_multrec 10116 15.6 10.543 12.304 18.007 18.090
cp_fm_diag_elpa 84 13.4 0.000 0.000 16.250 16.251
cp_fm_diag_elpa_base 84 14.4 11.826 13.446 16.246 16.247
multiply_cannon_sync_h2d 10116 15.6 15.783 15.795 15.783 15.795
hybrid_alltoall_any 5245 16.5 1.311 3.064 10.885 12.764
init_scf_run 11 5.9 0.000 0.001 12.434 12.434
scf_env_initial_rho_setup 11 6.9 0.036 0.039 12.434 12.434
make_images_data 5058 15.6 0.059 0.065 10.707 12.401
pw_transfer 1559 11.6 0.094 0.096 11.320 11.324
fft_wrap_pw1pw2 1301 12.7 0.011 0.012 11.082 11.087
fft_wrap_pw1pw2_140 527 13.2 3.091 3.108 9.859 9.870
qs_ot_get_derivative_diag 78 12.4 0.002 0.002 9.441 9.476
mp_alltoall_d11v 2429 14.1 8.348 9.373 8.348 9.373
wfi_extrapolate 11 7.9 0.001 0.001 9.106 9.106
dbcsr_mm_accdrv_process 20934 16.1 3.875 5.650 7.223 9.042
grid_integrate_task_list 129 12.3 8.650 8.814 8.650 8.814
cp_fm_cholesky_decompose 22 10.9 8.690 8.719 8.690 8.719
density_rs2pw 129 9.7 0.005 0.006 7.931 8.061
qs_energies_init_hamiltonians 11 5.9 0.014 0.023 7.985 7.986
calculate_dm_sparse 129 9.5 0.001 0.001 6.655 6.756
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.456 6.506
grid_collocate_task_list 129 9.7 6.411 6.442 6.411 6.442
rs_scatter_matrices 140 9.7 3.751 4.816 6.143 6.368
fft3d_ps 1301 14.7 2.865 2.874 6.127 6.146
copy_dbcsr_to_fm 187 11.8 0.004 0.004 5.983 6.048
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=296.171000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2777.181818, yerr=163.668078
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 1.239204E+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 255669.
MP_Allreduce 3059 6274.
MP_Sync 4
MP_Alltoall 54 6799628.
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 0.023 0.040 84.764 84.765
qs_energies 1 2.0 0.000 0.000 84.274 84.280
ls_scf 1 3.0 0.000 0.002 83.371 83.378
dbcsr_multiply_generic 111 6.7 0.016 0.022 72.428 72.572
multiply_cannon 111 7.7 0.018 0.021 55.786 57.049
multiply_cannon_loop 111 8.7 0.207 0.218 52.369 53.709
ls_scf_main 1 4.0 0.000 0.002 52.118 52.119
density_matrix_trs4 2 5.0 0.002 0.003 46.618 46.708
ls_scf_init_scf 1 4.0 0.000 0.000 28.224 28.226
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.137 27.190
mp_waitall_1 11031 10.9 22.336 25.248 22.336 25.248
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 24.949 24.967
multiply_cannon_multrec 2664 9.7 8.177 8.794 15.484 17.059
multiply_cannon_sync_h2d 2664 9.7 13.582 15.257 13.582 15.257
make_m2s 222 7.7 0.008 0.011 12.962 13.526
make_images 222 8.7 0.099 0.110 12.940 13.506
multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.620 12.324
make_images_data 222 9.7 0.004 0.005 7.565 8.112
multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.488 7.925
dbcsr_mm_accdrv_process 4760 10.4 0.511 0.606 6.925 7.841
hybrid_alltoall_any 227 10.6 0.216 1.828 6.572 7.751
dbcsr_mm_accdrv_process_sort 4760 11.4 6.214 7.078 6.214 7.078
calculate_norms 4752 9.8 5.513 6.107 5.513 6.107
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.048 5.190
mp_sum_l 807 5.4 3.144 4.749 3.144 4.749
multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.079 3.659
mp_irecv_dv 6231 10.9 2.063 3.636 2.063 3.636
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.374 3.598
make_images_sizes 222 9.7 0.000 0.000 0.707 3.349
mp_alltoall_i44 222 10.7 0.707 3.349 0.707 3.349
arnoldi_extremal 4 6.8 0.000 0.000 3.209 3.235
arnoldi_normal_ev 4 7.8 0.026 0.038 3.209 3.235
build_subspace 16 8.4 0.009 0.012 3.088 3.091
ls_scf_post 1 4.0 0.000 0.002 3.028 3.035
ls_scf_store_result 1 5.0 0.000 0.000 2.851 2.889
dbcsr_special_finalize 555 9.7 0.005 0.006 2.337 2.734
dbcsr_merge_single_wm 555 10.7 0.453 0.591 2.329 2.725
make_images_pack 222 9.7 2.207 2.626 2.209 2.627
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.304 2.563
dbcsr_matrix_vector_mult_local 304 10.0 2.064 2.474 2.066 2.476
dbcsr_sort_data 658 11.4 2.133 2.461 2.133 2.461
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.246 2.320
buffer_matrices_ensure_size 222 8.7 1.744 2.039 1.744 2.039
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.762 1.764
rebuild_ks_matrix 3 7.3 0.000 0.000 1.752 1.755
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.752 1.755
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.765000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1098.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 2.081841E+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 266696.
MP_Allreduce 3058 10339.
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 0.026 0.058 90.960 90.961
qs_energies 1 2.0 0.000 0.000 90.446 90.449
ls_scf 1 3.0 0.000 0.000 89.025 89.029
dbcsr_multiply_generic 111 6.7 0.016 0.017 75.164 75.501
multiply_cannon 111 7.7 0.028 0.037 53.345 56.433
ls_scf_main 1 4.0 0.000 0.000 54.725 54.731
multiply_cannon_loop 111 8.7 0.116 0.124 50.077 52.689
density_matrix_trs4 2 5.0 0.002 0.003 49.065 49.245
ls_scf_init_scf 1 4.0 0.000 0.000 30.786 30.787
mp_waitall_1 9105 10.9 21.146 30.581 21.146 30.581
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.602 29.701
multiply_cannon_multrec 1332 9.7 13.144 17.198 22.358 27.582
matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.003 27.189 27.210
multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.816 21.473
make_m2s 222 7.7 0.006 0.007 15.302 16.017
make_images 222 8.7 1.573 1.922 15.272 15.986
dbcsr_mm_accdrv_process 4041 10.4 0.298 0.449 8.809 10.361
dbcsr_mm_accdrv_process_sort 4041 11.4 8.399 9.913 8.399 9.913
make_images_data 222 9.7 0.004 0.004 8.776 9.701
hybrid_alltoall_any 227 10.6 0.523 2.428 8.196 9.255
multiply_cannon_metrocomm4 1221 9.7 0.006 0.009 3.249 8.076
mp_irecv_dv 3311 11.0 3.229 8.021 3.229 8.021
mp_sum_l 807 5.4 5.202 7.609 5.202 7.609
calculate_norms 2376 9.8 6.003 6.802 6.003 6.802
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.002 6.271
multiply_cannon_sync_h2d 1332 9.7 4.837 5.976 4.837 5.976
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.999 5.208
arnoldi_extremal 4 6.8 0.000 0.000 4.580 4.606
arnoldi_normal_ev 4 7.8 0.001 0.005 4.580 4.606
build_subspace 16 8.4 0.014 0.021 4.322 4.325
ls_scf_post 1 4.0 0.000 0.000 3.513 3.517
ls_scf_store_result 1 5.0 0.000 0.000 3.193 3.337
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.102 3.336
dbcsr_matrix_vector_mult_local 304 10.0 2.724 3.205 2.726 3.207
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.572 2.663
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.191 2.485
make_images_pack 222 9.7 2.025 2.418 2.027 2.420
mp_allgather_i34 111 8.7 0.970 2.419 0.970 2.419
dbcsr_sort_data 436 11.2 1.854 2.105 1.854 2.105
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.868 1.871
rebuild_ks_matrix 3 7.3 0.000 0.000 1.855 1.857
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.855 1.857
dbcsr_data_new 4174 10.1 1.613 1.852 1.613 1.852
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.961000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1729.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 2.764124E+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 265470.
MP_Allreduce 3058 11181.
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 0.031 0.048 94.274 94.276
qs_energies 1 2.0 0.000 0.000 93.701 93.706
ls_scf 1 3.0 0.000 0.001 92.188 92.193
dbcsr_multiply_generic 111 6.7 0.016 0.017 77.033 77.321
ls_scf_main 1 4.0 0.000 0.002 57.788 57.794
multiply_cannon 111 7.7 0.042 0.095 53.112 56.787
multiply_cannon_loop 111 8.7 0.100 0.105 49.574 53.602
density_matrix_trs4 2 5.0 0.002 0.006 51.866 52.070
mp_waitall_1 7281 11.0 24.231 34.343 24.231 34.343
ls_scf_init_scf 1 4.0 0.000 0.001 30.820 30.822
ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.653 29.712
matrix_sqrt_Newton_Schulz 2 6.5 0.004 0.006 27.231 27.243
multiply_cannon_multrec 888 9.7 12.564 15.197 21.094 24.329
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.271 23.596
make_m2s 222 7.7 0.006 0.007 17.181 18.467
make_images 222 8.7 1.971 2.281 17.143 18.427
hybrid_alltoall_any 227 10.6 0.622 2.861 9.487 10.988
make_images_data 222 9.7 0.003 0.004 9.807 10.842
dbcsr_mm_accdrv_process 3754 10.4 0.255 0.453 8.052 9.260
mp_sum_l 807 5.4 5.167 9.004 5.167 9.004
dbcsr_mm_accdrv_process_sort 3754 11.4 7.671 8.807 7.671 8.807
multiply_cannon_sync_h2d 888 9.7 6.073 7.321 6.073 7.321
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.020 7.185
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.460 7.156
mp_irecv_dv 2335 11.1 2.444 7.114 2.444 7.114
multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.776 6.659
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.889 5.104
arnoldi_extremal 4 6.8 0.000 0.000 4.997 5.015
arnoldi_normal_ev 4 7.8 0.001 0.005 4.997 5.015
build_subspace 16 8.4 0.014 0.020 4.700 4.706
calculate_norms 1584 9.8 4.250 4.595 4.250 4.595
mp_allgather_i34 111 8.7 1.386 3.843 1.386 3.843
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.389 3.721
ls_scf_post 1 4.0 0.000 0.001 3.580 3.585
dbcsr_matrix_vector_mult_local 304 10.0 2.993 3.564 2.995 3.566
ls_scf_store_result 1 5.0 0.000 0.000 3.325 3.404
ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.827 2.937
make_images_sizes 222 9.7 0.000 0.000 1.063 2.279
mp_alltoall_i44 222 10.7 1.063 2.278 1.063 2.278
dbcsr_sort_data 325 11.1 1.867 2.188 1.867 2.188
make_images_pack 222 9.7 1.819 2.109 1.822 2.111
dbcsr_data_release 9322 10.9 1.336 2.005 1.336 2.005
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.903 1.905
rebuild_ks_matrix 3 7.3 0.000 0.000 1.885 1.887
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.885 1.887
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.276000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2144.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 3.303657E+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 266696.
MP_Allreduce 3058 13371.
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 0.038 0.055 96.978 96.979
qs_energies 1 2.0 0.000 0.000 96.330 96.335
ls_scf 1 3.0 0.000 0.001 94.492 94.498
dbcsr_multiply_generic 111 6.7 0.017 0.018 78.406 78.663
ls_scf_main 1 4.0 0.000 0.001 58.567 58.569
multiply_cannon 111 7.7 0.057 0.127 51.723 55.948
density_matrix_trs4 2 5.0 0.002 0.005 52.478 52.608
multiply_cannon_loop 111 8.7 0.114 0.124 46.726 49.539
ls_scf_init_scf 1 4.0 0.000 0.001 32.688 32.690
ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.472 31.551
mp_waitall_1 6369 11.0 22.927 30.186 22.927 30.186
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 28.964 28.976
multiply_cannon_multrec 1332 9.7 14.122 17.311 21.966 25.419
make_m2s 222 7.7 0.007 0.008 21.133 22.493
make_images 222 8.7 3.138 3.601 21.083 22.445
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.491 17.112
make_images_data 222 9.7 0.004 0.004 11.775 13.401
hybrid_alltoall_any 227 10.6 0.796 3.735 11.206 12.970
dbcsr_mm_accdrv_process 3641 10.4 0.223 0.412 7.486 8.993
dbcsr_mm_accdrv_process_sort 3641 11.4 7.104 8.572 7.104 8.572
mp_sum_l 807 5.4 3.955 7.073 3.955 7.073
multiply_cannon_sync_h2d 1332 9.7 5.506 6.066 5.506 6.066
multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.059 6.009
mp_irecv_dv 3229 10.9 2.037 5.928 2.037 5.928
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.005 5.534
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.491 5.181
arnoldi_extremal 4 6.8 0.000 0.000 5.130 5.144
arnoldi_normal_ev 4 7.8 0.001 0.005 5.130 5.144
build_subspace 16 8.4 0.014 0.021 4.791 4.799
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.569 4.748
calculate_norms 2376 9.8 4.217 4.564 4.217 4.564
mp_allgather_i34 111 8.7 2.116 4.315 2.116 4.315
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.524 3.819
dbcsr_matrix_vector_mult_local 304 10.0 3.148 3.640 3.150 3.642
dbcsr_sort_data 658 11.4 3.091 3.424 3.091 3.424
ls_scf_post 1 4.0 0.000 0.001 3.236 3.240
dbcsr_special_finalize 555 9.7 0.006 0.007 2.829 3.157
dbcsr_merge_single_wm 555 10.7 0.537 0.653 2.820 3.149
ls_scf_store_result 1 5.0 0.000 0.000 2.978 3.038
ls_scf_dm_to_ks 2 5.0 0.000 0.003 2.977 3.012
dbcsr_data_release 10477 10.7 1.582 2.390 1.582 2.390
dbcsr_finalize 304 7.8 0.050 0.061 1.808 1.992
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.979000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2706.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 4.651459E+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 265558.
MP_Allreduce 3049 15663.
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 0.057 99.512 99.513
qs_energies 1 2.0 0.000 0.000 98.732 98.737
ls_scf 1 3.0 0.000 0.000 96.783 96.794
dbcsr_multiply_generic 111 6.7 0.018 0.019 78.415 78.666
ls_scf_main 1 4.0 0.000 0.000 62.276 62.276
multiply_cannon 111 7.7 0.098 0.202 55.582 60.337
density_matrix_trs4 2 5.0 0.002 0.003 55.138 55.225
multiply_cannon_loop 111 8.7 0.070 0.078 51.092 53.287
mp_waitall_1 5436 11.0 26.970 31.875 26.970 31.875
ls_scf_init_scf 1 4.0 0.000 0.000 30.874 30.879
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.619 29.657
matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.003 27.397 27.409
multiply_cannon_multrec 444 9.7 14.119 16.224 21.181 23.869
make_m2s 222 7.7 0.005 0.005 17.886 20.307
make_images 222 8.7 3.731 4.419 17.824 20.248
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.622 16.472
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 5.940 14.348
make_images_data 222 9.7 0.003 0.004 10.210 12.490
hybrid_alltoall_any 227 10.6 0.790 3.772 9.959 12.371
multiply_cannon_sync_h2d 444 9.7 6.570 8.267 6.570 8.267
dbcsr_mm_accdrv_process 3003 10.4 0.184 0.377 6.754 7.893
dbcsr_mm_accdrv_process_sort 3003 11.4 6.409 7.507 6.409 7.507
mp_allgather_i34 111 8.7 2.679 7.019 2.679 7.019
arnoldi_extremal 4 6.8 0.000 0.000 5.716 5.730
arnoldi_normal_ev 4 7.8 0.002 0.005 5.716 5.730
build_subspace 16 8.4 0.015 0.020 5.330 5.341
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.600 4.756
mp_sum_l 807 5.4 2.991 4.469 2.991 4.469
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.092 4.291
dbcsr_matrix_vector_mult_local 304 10.0 3.622 4.099 3.624 4.101
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.603 3.860
mp_irecv_dv 1241 11.2 1.585 3.821 1.585 3.821
calculate_norms 792 9.8 3.532 3.682 3.532 3.682
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.548 3.663
ls_scf_post 1 4.0 0.000 0.000 3.634 3.639
make_images_sizes 222 9.7 0.000 0.000 1.013 3.557
mp_alltoall_i44 222 10.7 1.013 3.556 1.013 3.556
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.101 3.495
ls_scf_store_result 1 5.0 0.000 0.000 3.421 3.458
dbcsr_finalize 304 7.8 0.062 0.078 2.200 2.319
dbcsr_merge_all 275 8.9 0.473 0.530 2.053 2.155
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.065 2.067
rebuild_ks_matrix 3 7.3 0.000 0.000 2.033 2.034
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.033 2.034
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=99.513000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3652.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 8.693866E+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 284111.
MP_Allreduce 3043 21950.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_SendRecv 42 732600.
MP_ISendRecv 42 732600.
MP_Wait 267
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.078 0.100 107.609 107.610
qs_energies 1 2.0 0.000 0.000 106.210 106.232
ls_scf 1 3.0 0.000 0.000 103.276 103.298
dbcsr_multiply_generic 111 6.7 0.024 0.028 77.117 77.241
ls_scf_main 1 4.0 0.000 0.000 65.601 65.602
density_matrix_trs4 2 5.0 0.002 0.003 56.439 56.492
multiply_cannon 111 7.7 0.154 0.273 49.627 51.552
multiply_cannon_loop 111 8.7 0.068 0.070 46.148 47.055
ls_scf_init_scf 1 4.0 0.000 0.000 34.021 34.021
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.486 32.498
matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.004 29.655 29.667
mp_waitall_1 4527 11.1 21.983 25.795 21.983 25.795
make_m2s 222 7.7 0.005 0.005 23.911 24.913
make_images 222 8.7 4.599 4.988 23.804 24.805
multiply_cannon_multrec 444 9.7 17.859 18.492 22.447 23.066
make_images_data 222 9.7 0.003 0.004 13.154 15.591
hybrid_alltoall_any 227 10.6 1.663 3.655 12.943 15.588
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.255 10.776
multiply_cannon_sync_h2d 444 9.7 8.850 8.890 8.850 8.890
arnoldi_extremal 4 6.8 0.000 0.000 7.198 7.210
arnoldi_normal_ev 4 7.8 0.012 0.017 7.198 7.210
build_subspace 16 8.4 0.026 0.036 6.634 6.646
dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.308 5.441
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.992 5.241
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.142 5.232
dbcsr_matrix_vector_mult_local 304 10.0 4.874 5.170 4.877 5.172
dbcsr_mm_accdrv_process 1814 10.4 0.231 0.315 4.428 4.558
dbcsr_mm_accdrv_process_sort 1814 11.4 4.128 4.257 4.128 4.257
ls_scf_post 1 4.0 0.000 0.000 3.655 3.676
mp_allgather_i34 111 8.7 1.139 3.564 1.139 3.564
make_images_sizes 222 9.7 0.000 0.000 1.413 3.441
mp_alltoall_i44 222 10.7 1.412 3.441 1.412 3.441
ls_scf_store_result 1 5.0 0.000 0.000 3.405 3.414
calculate_norms 792 9.8 3.238 3.277 3.238 3.277
dbcsr_finalize 304 7.8 0.082 0.089 3.087 3.174
dbcsr_merge_all 275 8.9 0.892 0.920 2.872 2.953
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.904 2.904
dbcsr_complete_redistribute 5 7.6 1.430 1.456 2.752 2.871
dbcsr_data_release 12724 10.6 2.332 2.857 2.332 2.857
matrix_ls_to_qs 2 6.0 0.000 0.000 2.416 2.547
dbcsr_sort_data 325 11.1 2.447 2.504 2.447 2.504
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.459 2.461
rebuild_ks_matrix 3 7.3 0.000 0.000 2.390 2.392
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.390 2.392
dbcsr_new_transposed 4 7.5 0.243 0.250 2.291 2.305
dbcsr_frobenius_norm 74 6.6 2.057 2.129 2.189 2.230
dbcsr_add_d 103 6.2 0.000 0.000 2.147 2.218
dbcsr_add_anytype 103 7.2 0.860 0.891 2.146 2.218
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.610000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6785.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7d51e9aba56ae0e0080ac2083bd6f96ee184da78_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 567.328768E+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 76559.
MP_Allreduce 13152 2094.
MP_Sync 1064
MP_Alltoall 2588 639444672.
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 0.030 0.041 228.891 228.893
qs_mol_dyn_low 1 2.0 0.003 0.008 228.043 228.066
qs_forces 5 3.8 0.005 0.006 227.968 227.970
qs_energies 5 4.8 0.002 0.005 224.982 225.000
scf_env_do_scf 5 5.8 0.001 0.002 208.068 208.071
scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 181.550 181.552
qs_scf_new_mos 105 7.6 0.000 0.001 140.020 140.200
qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.019 140.199
dbcsr_multiply_generic 1445 12.2 0.125 0.136 132.582 133.123
ot_scf_mini 105 9.6 0.003 0.004 130.273 130.438
multiply_cannon 1445 13.2 0.276 0.294 114.296 116.379
multiply_cannon_loop 1445 14.2 2.377 2.511 112.485 113.680
velocity_verlet 4 3.0 0.001 0.002 105.725 105.726
ot_mini 105 10.6 0.001 0.003 58.195 58.348
multiply_cannon_multrec 69360 15.2 31.859 36.854 39.476 44.908
qs_ot_get_p 112 10.4 0.001 0.001 42.555 42.815
mp_waitall_1 488190 16.1 32.704 40.065 32.704 40.065
qs_ot_get_derivative 55 11.6 0.001 0.002 36.616 36.791
multiply_cannon_sync_h2d 69360 15.2 30.879 35.191 30.879 35.191
qs_ot_p2m_diag 40 11.0 0.020 0.030 31.831 31.903
multiply_cannon_metrocomm3 69360 15.2 0.194 0.202 23.924 31.430
rebuild_ks_matrix 110 8.4 0.000 0.001 29.454 29.657
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.016 29.454 29.657
cp_dbcsr_syevd 40 12.0 0.002 0.002 28.807 28.808
qs_ks_update_qs_env 112 7.6 0.001 0.001 27.044 27.226
init_scf_loop 7 6.6 0.000 0.004 26.486 26.487
cp_fm_syevd 40 13.0 0.000 0.001 23.583 23.724
apply_preconditioner_dbcsr 62 12.6 0.000 0.001 23.001 23.294
apply_single 62 13.6 0.000 0.000 23.001 23.294
prepare_preconditioner 7 7.6 0.000 0.000 21.567 21.601
make_preconditioner 7 8.6 0.000 0.001 21.567 21.601
ot_new_cg_direction 55 11.6 0.001 0.002 20.953 20.953
cp_fm_redistribute_end 40 14.0 9.436 18.819 9.441 18.821
cp_fm_syevd_base 40 14.0 9.372 18.761 9.372 18.761
qs_rho_update_rho_low 110 7.6 0.001 0.001 18.039 18.371
calculate_rho_elec 110 8.6 0.030 0.034 18.038 18.370
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.354 14.464
make_full_inverse_cholesky 7 9.6 0.000 0.000 14.351 14.416
init_scf_run 5 5.8 0.000 0.001 14.233 14.234
scf_env_initial_rho_setup 5 6.8 0.002 0.003 14.233 14.234
rs_pw_transfer 690 11.5 0.011 0.013 12.382 13.570
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.257 13.372
density_rs2pw 110 9.6 0.006 0.007 12.077 13.305
pw_transfer 1645 12.4 0.083 0.107 12.197 12.433
fft_wrap_pw1pw2 1425 13.5 0.013 0.016 12.054 12.295
mp_sum_l 4684 12.4 11.279 11.985 11.279 11.985
calculate_dm_sparse 110 9.5 0.000 0.001 11.270 11.467
qs_vxc_create 110 10.4 0.002 0.004 10.503 10.548
fft_wrap_pw1pw2_240 915 15.0 1.185 1.282 10.251 10.496
cp_fm_cholesky_invert 7 10.6 9.988 9.997 9.988 9.997
check_diag 80 13.5 8.587 8.858 9.630 9.771
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.001 9.692 9.708
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 9.611 9.688
acc_transpose_blocks 69360 15.2 0.356 0.373 9.041 9.453
calculate_first_density_matrix 1 7.0 0.000 0.006 9.291 9.310
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 9.240 9.305
sum_up_and_integrate 60 10.3 0.028 0.038 8.962 8.978
integrate_v_rspace 60 11.3 0.002 0.002 8.934 8.946
fft3d_pb 915 16.0 2.383 2.661 8.331 8.631
dbcsr_mm_accdrv_process 154766 15.8 4.025 4.191 7.485 8.240
xc_rho_set_and_dset_create 110 12.4 0.075 0.096 7.323 7.579
acc_transpose_blocks_kernels 69360 16.2 0.855 0.903 7.151 7.496
make_m2s 2890 13.2 0.076 0.086 6.509 7.110
xc_vxc_pw_create 60 11.3 0.039 0.049 7.057 7.102
make_images 2890 14.2 0.241 0.259 6.406 7.005
make_full_single_inverse 7 9.6 0.001 0.002 6.941 6.977
multiply_cannon_metrocomm1 69360 15.2 0.090 0.096 4.004 6.798
jit_kernel_transpose 5 15.0 6.296 6.613 6.296 6.613
xc_pw_derive 510 13.4 0.005 0.007 6.259 6.344
mp_waitany 7680 13.5 4.538 5.738 4.538 5.738
mp_alltoall_z22v 2340 17.7 5.431 5.722 5.431 5.722
potential_pw2rs 60 12.3 0.003 0.003 5.103 5.140
multiply_cannon_metrocomm4 67915 15.2 0.179 0.195 2.049 4.932
wfi_extrapolate 5 7.8 0.000 0.002 4.653 4.653
grid_collocate_task_list 110 9.6 4.093 4.603 4.093 4.603
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=228.893000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=540.400000, yerr=2.059126
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 7d51e9aba56ae0e0080ac2083bd6f96ee184da78
Summary: empty
Status: OK