=== This is the CP2K Performance-Test ===
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GIT Revision: 5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
# HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
# PLUMED 2.9.0, SPGLIB 1.16.2, LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 25.01.2024
#
# \
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-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
#USE_DEEPMD := 2.2.7
#USE_SIRIUS := 7.5.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
#LIBVDWXC_VER := 0.4.0
#SPFFT_VER := 1.0.6
#SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_DEEPMD),)
USE_DEEPMD := $(strip $(USE_DEEPMD))
DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include
DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib
CFLAGS += -I$(DEEPMD_INC)
DFLAGS += -D__DEEPMD
LIBS += $(DEEPMD_LIB)/libdeepmd.so
LIBS += $(DEEPMD_LIB)/libdeepmd_c.so
LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so
LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so
LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2
LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2
endif
ifneq ($(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_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/01
job id: 51922560
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/02
job id: 51922561
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/03
job id: 51922562
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/04
job id: 51922563
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/05
job id: 51922565
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/06
job id: 51922566
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/07
job id: 51922567
--- 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] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/08
job id: 51922568
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/09
job id: 51922569
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/10
job id: 51922570
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/11
job id: 51922571
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/12
job id: 51922572
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/13
job id: 51922573
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/14
job id: 51922574
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/15
job id: 51922575
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/16
job id: 51922576
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/17
job id: 51922577
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/18
job id: 51922578
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/19
job id: 51922579
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/20
job id: 51922580
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/21
job id: 51922581
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/22
job id: 51922582
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/23
job id: 51922583
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/24
job id: 51922584
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/25
job id: 51922585
--- 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] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/26
job id: 51922586
--- 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] = 20
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/27
job id: 51922587
--- 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/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 172669.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.028 0.034 137.984 137.985
farming_run 1 2.0 137.494 137.496 137.946 137.949
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.546572E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.005 0.023 119.722 119.722
qs_energies 1 2.0 0.001 0.001 119.538 119.540
mp2_main 1 3.0 0.000 0.000 117.487 117.490
mp2_gpw_main 1 4.0 0.030 0.039 116.491 116.493
mp2_ri_gpw_compute_in 1 5.0 0.174 0.175 97.647 97.923
mp2_ri_gpw_compute_in_loop 1 6.0 0.003 0.004 57.346 57.622
mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.174 43.799 48.844
get_2c_integrals 1 6.0 0.008 0.009 39.599 40.126
integrate_v_rspace 273 8.0 0.443 0.456 25.575 30.123
fft_wrap_pw1pw2 5465 10.4 0.067 0.069 28.051 28.620
grid_integrate_task_list 273 9.0 20.827 26.314 20.827 26.314
fft_wrap_pw1pw2_100 2178 11.4 1.309 1.439 25.501 26.096
compute_2c_integrals 1 7.0 0.002 0.002 21.391 21.391
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 20.862 21.125
mp2_eri_2c_integrate_gpw 1 9.0 2.390 2.423 20.860 21.124
rpa_ri_compute_en 1 5.0 0.019 0.021 18.738 18.885
cp_fm_cholesky_decompose 12 8.2 18.142 18.682 18.142 18.682
cholesky_decomp 1 7.0 0.000 0.000 17.049 17.587
fft3d_s 5443 12.4 16.868 17.209 16.889 17.229
ao_to_mo_and_store_B_mult_1 272 7.0 10.763 15.316 10.763 15.316
calculate_wavefunction 272 8.0 5.456 5.600 12.901 13.785
calc_potential_gpw 544 9.5 0.004 0.004 10.783 11.580
rpa_num_int 1 6.0 0.000 0.006 10.670 10.671
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.634 10.662
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.798 10.506
potential_pw2rs 545 10.0 0.106 0.108 8.536 10.384
calc_mat_Q 8 8.0 0.000 0.000 9.498 9.612
contract_S_to_Q 8 9.0 0.000 0.000 8.920 9.034
collocate_single_gaussian 272 10.0 0.039 0.041 7.864 8.629
parallel_gemm_fm 14 9.1 0.000 0.000 8.488 8.611
parallel_gemm_fm_cosma 14 10.1 8.488 8.611 8.488 8.611
create_integ_mat 1 6.0 0.023 0.028 7.698 7.699
array2fm 1 7.0 0.000 0.000 6.647 7.141
pw_gather_s 2722 12.2 4.000 4.927 4.000 4.927
pw_poisson_solve 545 10.5 0.010 0.011 4.656 4.839
pw_scatter_s 2720 12.7 4.418 4.745 4.418 4.745
pw_poisson_set 548 11.5 0.018 0.019 3.331 3.538
array2fm_buffer_send 1 8.0 3.018 3.138 3.018 3.138
pw_copy 4911 11.6 2.631 2.764 2.631 2.764
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=116.492701, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2798.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 200775.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.025 0.037 529.105 529.107
farming_run 1 2.0 528.266 528.272 529.053 529.057
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788821 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.274180E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 757 478553.
MP_Allreduce 2021 21391.
MP_Sync 37
MP_Alltoall 77 3635357.
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 0.013 0.034 325.324 325.324
qs_energies 1 2.0 0.002 0.015 325.090 325.091
mp2_main 1 3.0 0.000 0.000 209.628 209.631
mp2_gpw_main 1 4.0 0.049 0.080 208.642 208.649
mp2_ri_gpw_compute_en 1 5.0 0.038 0.041 128.417 130.584
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.730 1.829 126.749 126.754
scf_env_do_scf 1 3.0 0.000 0.000 115.163 115.163
qs_ks_update_qs_env 5 5.0 0.000 0.000 114.195 114.203
rebuild_ks_matrix 4 6.0 0.000 0.000 114.194 114.201
qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 114.194 114.201
hfx_ks_matrix 4 8.0 0.001 0.001 113.838 113.842
integrate_four_center 4 9.0 0.154 0.466 113.838 113.841
mp2_ri_gpw_compute_en_expansio 172 7.0 0.460 0.500 111.033 111.969
local_gemm 172 8.0 110.573 111.504 110.573 111.504
integrate_four_center_main 4 10.0 0.112 0.503 101.894 105.576
integrate_four_center_bin 264 11.0 101.782 105.513 101.782 105.513
init_scf_loop 1 4.0 0.000 0.000 97.240 97.240
mp2_ri_gpw_compute_in 1 5.0 0.067 0.077 80.075 81.117
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.742 57.781
mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.163 44.548 49.538
integrate_v_rspace 95 8.0 0.398 0.565 28.184 32.984
fft_wrap_pw1pw2 1868 10.4 0.029 0.034 30.459 31.324
fft_wrap_pw1pw2_100 730 11.4 0.635 0.734 28.159 29.049
grid_integrate_task_list 95 9.0 23.479 28.471 23.479 28.471
ao_to_mo_and_store_B_mult_1 91 7.0 10.521 27.040 10.521 27.040
get_2c_integrals 1 6.0 0.000 0.000 23.233 23.271
compute_2c_integrals 1 7.0 0.002 0.003 22.220 22.231
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 21.731 22.096
mp2_eri_2c_integrate_gpw 1 9.0 1.725 1.824 21.730 22.095
fft3d_s 1823 12.4 19.199 20.095 19.213 20.108
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.920 17.920
calc_potential_gpw 182 9.5 0.002 0.002 12.440 13.265
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.750 11.467
calculate_wavefunction 91 8.0 2.028 2.072 10.050 10.841
potential_pw2rs 186 10.0 0.033 0.034 9.010 10.649
collocate_single_gaussian 91 10.0 0.017 0.024 8.270 9.018
mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.522 7.884 8.969
mp_sendrecv_dm3 2068 8.0 5.913 7.023 5.913 7.023
integrate_four_center_load 4 10.0 0.000 0.000 6.754 6.759
hfx_load_balance 1 11.0 0.000 0.000 6.754 6.758
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=208.638552, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1527.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 447.246336E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62379.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083 592243.
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 0.027 54.927 54.928
qs_mol_dyn_low 1 2.0 0.003 0.003 54.709 54.719
qs_forces 11 3.9 0.002 0.002 54.645 54.646
qs_energies 11 4.9 0.001 0.001 53.141 53.170
scf_env_do_scf 11 5.9 0.000 0.001 45.185 45.186
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.147 43.148
dbcsr_multiply_generic 2286 12.5 0.093 0.098 35.170 35.593
qs_scf_new_mos 108 7.5 0.000 0.001 33.356 33.654
qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.356 33.654
ot_scf_mini 108 9.5 0.002 0.002 31.720 31.904
multiply_cannon 2286 13.5 0.184 0.189 27.895 29.199
multiply_cannon_loop 2286 14.5 1.825 1.935 27.255 28.585
velocity_verlet 10 3.0 0.001 0.001 25.764 25.764
ot_mini 108 10.5 0.001 0.001 19.088 19.349
qs_ot_get_derivative 108 11.5 0.001 0.001 16.136 16.317
mp_waitall_1 245248 16.5 8.099 14.491 8.099 14.491
multiply_cannon_multrec 54864 15.5 3.658 5.711 9.655 13.046
multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 5.837 12.786
qs_ot_get_p 119 10.4 0.001 0.008 8.033 8.363
rebuild_ks_matrix 119 8.3 0.000 0.000 7.759 7.954
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.759 7.954
dbcsr_mm_accdrv_process 76910 16.1 1.843 2.917 5.911 7.602
mp_sum_l 7287 12.8 5.381 7.110 5.381 7.110
multiply_cannon_sync_h2d 54864 15.5 5.170 7.052 5.170 7.052
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.816 6.974
init_scf_run 11 5.9 0.000 0.001 6.665 6.665
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.665 6.665
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.549 5.991
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.310 5.450
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.260 5.316
calculate_dm_sparse 119 9.5 0.000 0.000 4.857 5.024
jit_kernel_multiply 13 15.8 4.005 4.621 4.005 4.621
calculate_first_density_matrix 1 7.0 0.000 0.000 4.457 4.473
cp_dbcsr_syevd 50 12.0 0.002 0.003 4.426 4.426
sum_up_and_integrate 119 10.3 0.001 0.002 4.345 4.351
integrate_v_rspace 119 11.3 0.002 0.002 4.334 4.342
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.240 4.240
cp_fm_redistribute_end 50 14.0 2.163 4.217 2.169 4.220
cp_fm_diag_elpa_base 50 14.0 2.045 4.111 2.049 4.120
qs_rho_update_rho_low 119 7.7 0.000 0.001 3.970 4.085
calculate_rho_elec 119 8.7 0.011 0.016 3.969 4.085
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.390 3.422
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.888 3.078
apply_single 119 13.6 0.000 0.000 2.888 3.078
acc_transpose_blocks 54864 15.5 0.220 0.241 2.212 2.749
ot_diis_step 108 11.5 0.006 0.006 2.656 2.657
multiply_cannon_metrocomm1 54864 15.5 0.056 0.061 1.640 2.652
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.412 2.495
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.277 2.278
wfi_extrapolate 11 7.9 0.001 0.001 2.129 2.129
grid_integrate_task_list 119 12.3 2.019 2.114 2.019 2.114
density_rs2pw 119 9.7 0.003 0.004 2.001 2.093
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.973 2.049
init_scf_loop 11 6.9 0.000 0.000 2.021 2.021
mp_sum_d 4139 12.0 1.315 1.925 1.315 1.925
potential_pw2rs 119 12.3 0.003 0.004 1.721 1.730
make_m2s 4572 13.5 0.053 0.055 1.581 1.631
make_images 4572 14.5 0.132 0.138 1.500 1.548
fft_wrap_pw1pw2 1201 11.6 0.011 0.013 1.463 1.531
mp_alltoall_d11v 2130 13.8 1.282 1.466 1.282 1.466
acc_transpose_blocks_sync 164592 16.5 1.204 1.449 1.204 1.449
grid_collocate_task_list 119 9.7 1.344 1.411 1.344 1.411
transfer_rs2pw 487 10.6 0.006 0.007 1.309 1.406
mp_waitany 12084 13.8 1.231 1.392 1.231 1.392
transfer_pw2rs 487 13.2 0.005 0.006 1.297 1.306
fft3d_ps 1201 13.6 0.363 0.463 1.238 1.298
fft_wrap_pw1pw2_140 487 12.2 0.048 0.053 1.133 1.204
dbcsr_dot_sd 1205 11.9 0.047 0.057 0.712 1.106
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.928000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=426.090909, yerr=1.239835
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 485.302272E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2194560
MPI messages size (bytes):
total size 310.646604E+09
min size 0.000000E+00
max size 1.145520E+06
average size 141.553031E+03
MPI breakdown and total messages size (bytes):
size <= 128 724648 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 281952 4619501568
32768 < size <= 131072 494448 39143342080
131072 < size <= 4194304 440000 264807943488
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3672 62658.
MP_Allreduce 10306 303.
MP_Sync 54
MP_Alltoall 2060 481194.
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 0.007 0.026 41.489 41.490
qs_mol_dyn_low 1 2.0 0.003 0.003 41.283 41.290
qs_forces 11 3.9 0.002 0.003 41.222 41.223
qs_energies 11 4.9 0.001 0.001 39.544 39.549
scf_env_do_scf 11 5.9 0.000 0.001 32.174 32.174
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.737 29.738
dbcsr_multiply_generic 2286 12.5 0.101 0.104 24.422 24.786
qs_scf_new_mos 108 7.5 0.001 0.001 20.944 21.167
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.943 21.166
multiply_cannon 2286 13.5 0.208 0.216 19.075 20.424
ot_scf_mini 108 9.5 0.002 0.003 20.017 20.173
multiply_cannon_loop 2286 14.5 1.185 1.236 17.879 19.351
velocity_verlet 10 3.0 0.001 0.002 18.605 18.606
ot_mini 108 10.5 0.001 0.001 12.354 12.579
multiply_cannon_multrec 27432 15.5 1.820 4.150 8.232 11.113
mp_waitall_1 200699 16.5 5.695 10.912 5.695 10.912
qs_ot_get_derivative 108 11.5 0.001 0.001 9.993 10.155
multiply_cannon_metrocomm3 27432 15.5 0.072 0.076 4.059 9.590
dbcsr_mm_accdrv_process 47894 16.0 4.347 7.755 6.333 8.454
rebuild_ks_matrix 119 8.3 0.000 0.000 6.889 7.027
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.888 7.027
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.069 6.195
init_scf_run 11 5.9 0.000 0.001 6.143 6.143
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.143 6.143
qs_ot_get_p 119 10.4 0.001 0.001 4.719 4.940
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.749 4.660
calculate_first_density_matrix 1 7.0 0.000 0.000 4.607 4.609
calculate_dm_sparse 119 9.5 0.000 0.000 4.072 4.155
mp_sum_l 7287 12.8 2.123 4.118 2.123 4.118
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.064 4.042
apply_single 119 13.6 0.000 0.000 3.064 4.042
sum_up_and_integrate 119 10.3 0.001 0.001 3.756 3.763
integrate_v_rspace 119 11.3 0.002 0.003 3.742 3.749
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.673 3.702
calculate_rho_elec 119 8.7 0.021 0.024 3.673 3.702
jit_kernel_multiply 8 16.3 1.927 3.693 1.927 3.693
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.261 3.269
make_m2s 4572 13.5 0.051 0.053 2.768 3.100
qs_ot_p2m_diag 50 11.0 0.009 0.013 3.005 3.023
make_images 4572 14.5 0.205 0.242 2.678 3.014
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.601 2.602
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.377 2.462
init_scf_loop 11 6.9 0.000 0.000 2.414 2.414
ot_diis_step 108 11.5 0.011 0.011 2.313 2.314
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.252 2.252
cp_fm_redistribute_end 50 14.0 1.143 2.223 1.146 2.225
multiply_cannon_sync_h2d 27432 15.5 1.701 2.197 1.701 2.197
cp_fm_diag_elpa_base 50 14.0 1.048 2.127 1.076 2.162
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.070 2.072
density_rs2pw 119 9.7 0.003 0.004 1.961 2.035
acc_transpose_blocks 27432 15.5 0.114 0.119 1.652 2.020
grid_integrate_task_list 119 12.3 1.838 1.913 1.838 1.913
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.858 1.897
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.731 1.765
make_images_data 4572 15.5 0.047 0.053 1.283 1.649
prepare_preconditioner 11 7.9 0.000 0.000 1.528 1.553
make_preconditioner 11 8.9 0.000 0.000 1.528 1.553
hybrid_alltoall_any 4725 16.4 0.054 0.116 1.136 1.531
potential_pw2rs 119 12.3 0.006 0.006 1.488 1.498
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.428 1.486
fft3d_ps 1201 13.6 0.511 0.566 1.451 1.482
wfi_extrapolate 11 7.9 0.001 0.001 1.476 1.477
fft_wrap_pw1pw2_140 487 12.2 0.047 0.049 1.345 1.378
mp_alltoall_d11v 2130 13.8 1.262 1.370 1.262 1.370
grid_collocate_task_list 119 9.7 1.287 1.349 1.287 1.349
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.222 1.269
transfer_rs2pw 487 10.6 0.005 0.005 1.180 1.242
mp_allgather_i34 2286 14.5 0.620 1.036 0.620 1.036
mp_sum_d 4139 12.0 0.543 1.009 0.543 1.009
transfer_pw2rs 487 13.2 0.004 0.005 0.975 0.986
acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.697 0.942
acc_transpose_blocks_sync 82296 16.5 0.816 0.938 0.816 0.938
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 0.930 0.931
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.888
make_images_sizes 4572 15.5 0.005 0.005 0.617 0.882
mp_alltoall_i44 4572 16.5 0.613 0.878 0.613 0.878
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.490000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=461.545455, yerr=1.876342
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 516.452352E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 950976
MPI messages size (bytes):
total size 203.844256E+09
min size 0.000000E+00
max size 1.638400E+06
average size 214.352688E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 253512 2076770304
8192 < size <= 32768 179424 2939682816
32768 < size <= 131072 181440 14863564800
131072 < size <= 4194304 330176 183964913216
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63490.
MP_Allreduce 10155 305.
MP_Sync 54
MP_Alltoall 1821 1607811.
MP_SendRecv 11067 57667.
MP_ISendRecv 11067 57667.
MP_Wait 21987
MP_ISend 9880 92618.
MP_IRecv 9880 92618.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.015 0.033 34.617 34.623
qs_mol_dyn_low 1 2.0 0.014 0.043 34.329 34.338
qs_forces 11 3.9 0.003 0.004 34.124 34.127
qs_energies 11 4.9 0.004 0.026 32.538 32.551
scf_env_do_scf 11 5.9 0.000 0.001 25.673 25.673
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.089 23.090
dbcsr_multiply_generic 2286 12.5 0.096 0.098 18.997 19.089
multiply_cannon 2286 13.5 0.193 0.197 15.687 16.492
multiply_cannon_loop 2286 14.5 0.859 0.893 14.904 15.736
qs_scf_new_mos 108 7.5 0.001 0.001 15.535 15.547
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.534 15.547
velocity_verlet 10 3.0 0.023 0.064 15.336 15.344
ot_scf_mini 108 9.5 0.002 0.003 14.764 14.778
multiply_cannon_multrec 18288 15.5 1.872 2.884 8.918 9.190
ot_mini 108 10.5 0.001 0.001 9.149 9.167
dbcsr_mm_accdrv_process 38222 16.0 6.858 7.738 6.952 7.803
qs_ot_get_derivative 108 11.5 0.001 0.001 7.636 7.651
rebuild_ks_matrix 119 8.3 0.000 0.000 5.984 6.006
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.016 5.983 6.005
init_scf_run 11 5.9 0.000 0.001 5.489 5.489
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.488 5.489
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.247 5.268
calculate_first_density_matrix 1 7.0 0.001 0.002 4.252 4.253
mp_waitall_1 158411 16.6 2.687 3.779 2.687 3.779
calculate_dm_sparse 119 9.5 0.000 0.001 3.736 3.747
sum_up_and_integrate 119 10.3 0.001 0.002 3.518 3.528
integrate_v_rspace 119 11.3 0.003 0.003 3.505 3.517
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.855 3.449
qs_ot_get_p 119 10.4 0.001 0.002 3.372 3.406
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.158 3.166
calculate_rho_elec 119 8.7 0.031 0.032 3.158 3.165
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.061 3.066
init_scf_loop 11 6.9 0.001 0.004 2.566 2.567
multiply_cannon_metrocomm3 18288 15.5 0.048 0.050 1.522 2.470
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.011 2.361
apply_single 119 13.6 0.000 0.000 2.011 2.361
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.241 2.246
make_m2s 4572 13.5 0.043 0.045 1.823 1.966
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.944 1.944
grid_integrate_task_list 119 12.3 1.816 1.900 1.816 1.900
make_images 4572 14.5 0.191 0.204 1.738 1.880
density_rs2pw 119 9.7 0.004 0.010 1.722 1.825
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.004 1.817 1.819
prepare_preconditioner 11 7.9 0.000 0.000 1.796 1.800
make_preconditioner 11 8.9 0.000 0.002 1.796 1.800
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.757 1.766
acc_transpose_blocks 18288 15.5 0.079 0.081 1.639 1.735
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.644 1.732
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.695 1.702
cp_fm_diag_elpa_base 50 14.0 1.671 1.683 1.693 1.701
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.663 1.678
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.660 1.665
mp_sum_l 7287 12.8 1.117 1.566 1.117 1.566
ot_diis_step 108 11.5 0.011 0.012 1.495 1.496
fft3d_ps 1201 13.6 0.535 0.557 1.347 1.362
fft_wrap_pw1pw2_140 487 12.2 0.061 0.063 1.337 1.349
grid_collocate_task_list 119 9.7 1.234 1.348 1.234 1.348
potential_pw2rs 119 12.3 0.007 0.008 1.311 1.318
wfi_extrapolate 11 7.9 0.004 0.015 1.175 1.176
multiply_cannon_sync_h2d 18288 15.5 1.032 1.172 1.032 1.172
transfer_rs2pw 487 10.6 0.005 0.005 1.037 1.137
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.052 1.056
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.954 0.974
make_images_data 4572 15.5 0.047 0.050 0.789 0.943
hybrid_alltoall_any 4725 16.4 0.059 0.116 0.692 0.879
acc_transpose_blocks_kernels 18288 16.5 0.217 0.224 0.801 0.837
transfer_pw2rs 487 13.2 0.004 0.004 0.817 0.820
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.808 0.811
acc_transpose_blocks_sync 54864 16.5 0.740 0.805 0.740 0.805
mp_alltoall_d11v 2130 13.8 0.692 0.787 0.692 0.787
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.672 0.746
cp_fm_cholesky_invert 11 10.9 0.738 0.742 0.738 0.742
mp_alltoall_z22v 1201 15.6 0.665 0.728 0.665 0.728
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.623000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=491.090909, yerr=1.831767
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 554.528768E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63489.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.030 0.070 38.112 38.114
qs_mol_dyn_low 1 2.0 0.004 0.008 37.677 37.727
qs_forces 11 3.9 0.003 0.009 37.591 37.592
qs_energies 11 4.9 0.002 0.007 35.889 35.896
scf_env_do_scf 11 5.9 0.000 0.001 28.938 28.940
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 25.543 25.544
dbcsr_multiply_generic 2286 12.5 0.103 0.105 21.589 21.688
multiply_cannon 2286 13.5 0.218 0.227 17.950 18.358
velocity_verlet 10 3.0 0.003 0.010 18.269 18.272
qs_scf_new_mos 108 7.5 0.001 0.001 17.689 17.751
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.689 17.750
multiply_cannon_loop 2286 14.5 1.520 1.591 17.004 17.337
ot_scf_mini 108 9.5 0.002 0.003 16.658 16.715
multiply_cannon_multrec 27432 15.5 2.455 3.144 10.875 11.190
ot_mini 108 10.5 0.001 0.001 10.261 10.325
dbcsr_mm_accdrv_process 47916 15.9 7.831 9.583 8.317 9.646
qs_ot_get_derivative 108 11.5 0.001 0.001 8.392 8.448
rebuild_ks_matrix 119 8.3 0.000 0.000 6.243 6.301
qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.032 6.243 6.301
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.534 5.586
init_scf_run 11 5.9 0.000 0.001 5.567 5.567
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.567 5.567
calculate_first_density_matrix 1 7.0 0.001 0.005 4.172 4.174
calculate_dm_sparse 119 9.5 0.000 0.000 3.976 4.031
qs_ot_get_p 119 10.4 0.002 0.007 3.561 3.639
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.117 3.514
sum_up_and_integrate 119 10.3 0.001 0.002 3.378 3.387
integrate_v_rspace 119 11.3 0.003 0.003 3.366 3.376
init_scf_loop 11 6.9 0.001 0.003 3.375 3.375
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.225 3.258
calculate_rho_elec 119 8.7 0.040 0.046 3.225 3.258
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.073 3.082
jit_kernel_multiply 6 16.0 0.419 2.593 0.419 2.593
acc_transpose_blocks 27432 15.5 0.117 0.121 2.395 2.528
prepare_preconditioner 11 7.9 0.000 0.000 2.515 2.523
make_preconditioner 11 8.9 0.000 0.001 2.515 2.523
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.123 2.444
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.322 2.351
make_m2s 4572 13.5 0.053 0.055 2.237 2.346
mp_waitall_1 137007 16.6 1.724 2.250 1.724 2.250
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.112 2.244
apply_single 119 13.6 0.000 0.000 2.112 2.244
make_images 4572 14.5 0.272 0.334 2.129 2.236
qs_ot_p2m_diag 50 11.0 0.016 0.026 2.160 2.170
grid_integrate_task_list 119 12.3 1.831 1.897 1.831 1.897
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.828 1.830
ot_diis_step 108 11.5 0.012 0.012 1.828 1.828
density_rs2pw 119 9.7 0.004 0.005 1.664 1.770
cp_dbcsr_syevd 50 12.0 0.003 0.004 1.761 1.762
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.683 1.714
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.654 1.667
acc_transpose_blocks_sync 82296 16.5 1.421 1.556 1.421 1.556
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.519 1.528
cp_fm_diag_elpa_base 50 14.0 1.486 1.502 1.517 1.526
fft_wrap_pw1pw2_140 487 12.2 0.071 0.072 1.393 1.430
fft3d_ps 1201 13.6 0.576 0.639 1.345 1.368
wfi_extrapolate 11 7.9 0.003 0.022 1.341 1.341
multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.765 1.333
grid_collocate_task_list 119 9.7 1.249 1.318 1.249 1.318
mp_sum_l 7287 12.8 1.020 1.304 1.020 1.304
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.284 1.302
potential_pw2rs 119 12.3 0.008 0.009 1.188 1.190
cp_fm_upper_to_full 72 14.2 0.821 1.163 0.821 1.163
qs_energies_init_hamiltonians 11 5.9 0.001 0.004 1.114 1.115
dbcsr_complete_redistribute 329 12.2 0.121 0.161 0.770 1.046
transfer_rs2pw 487 10.6 0.005 0.005 0.904 1.020
make_images_data 4572 15.5 0.047 0.051 0.832 0.950
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.801 0.880
hybrid_alltoall_any 4725 16.4 0.066 0.157 0.711 0.877
mp_alltoall_d11v 2130 13.8 0.731 0.871 0.731 0.871
acc_transpose_blocks_kernels 27432 16.5 0.272 0.280 0.829 0.843
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.566 0.836
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.805
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.114000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=526.272727, yerr=2.699862
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 620.138496E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63488.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.055 0.147 30.334 30.335
qs_mol_dyn_low 1 2.0 0.003 0.003 29.902 29.991
qs_forces 11 3.9 0.002 0.003 29.781 29.783
qs_energies 11 4.9 0.001 0.001 28.091 28.094
scf_env_do_scf 11 5.9 0.000 0.001 21.482 21.482
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 19.077 19.078
dbcsr_multiply_generic 2286 12.5 0.095 0.098 15.021 15.083
velocity_verlet 10 3.0 0.048 0.056 14.432 14.435
multiply_cannon 2286 13.5 0.225 0.237 12.478 12.959
multiply_cannon_loop 2286 14.5 0.644 0.661 11.565 11.742
qs_scf_new_mos 108 7.5 0.001 0.001 11.702 11.730
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.702 11.729
ot_scf_mini 108 9.5 0.002 0.002 10.998 11.023
multiply_cannon_multrec 9144 15.5 1.722 1.975 8.015 8.279
ot_mini 108 10.5 0.001 0.001 6.366 6.397
dbcsr_mm_accdrv_process 12550 15.8 5.318 6.231 6.182 6.288
rebuild_ks_matrix 119 8.3 0.000 0.000 5.645 5.669
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.645 5.669
init_scf_run 11 5.9 0.000 0.001 5.177 5.177
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.177 5.177
qs_ot_get_derivative 108 11.5 0.001 0.001 5.084 5.111
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.019 5.041
calculate_first_density_matrix 1 7.0 0.000 0.000 4.071 4.072
calculate_dm_sparse 119 9.5 0.000 0.000 3.612 3.628
jit_kernel_multiply 8 15.3 0.825 3.374 0.825 3.374
sum_up_and_integrate 119 10.3 0.001 0.001 3.315 3.320
integrate_v_rspace 119 11.3 0.003 0.003 3.305 3.310
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.159 3.165
calculate_rho_elec 119 8.7 0.060 0.061 3.158 3.164
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.003 3.009
qs_ot_get_p 119 10.4 0.001 0.002 2.759 2.796
init_scf_loop 11 6.9 0.000 0.000 2.385 2.386
grid_integrate_task_list 119 12.3 1.867 1.925 1.867 1.925
make_m2s 4572 13.5 0.033 0.035 1.753 1.918
make_images 4572 14.5 0.269 0.299 1.663 1.828
mp_waitall_1 115863 16.7 1.301 1.821 1.301 1.821
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.797 1.799
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.754 1.773
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.708 1.720
prepare_preconditioner 11 7.9 0.000 0.000 1.676 1.679
make_preconditioner 11 8.9 0.000 0.000 1.676 1.679
density_rs2pw 119 9.7 0.003 0.003 1.554 1.639
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.634 1.635
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.569 1.595
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.555 1.556
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.480 1.489
acc_transpose_blocks 9144 15.5 0.042 0.044 1.461 1.484
fft_wrap_pw1pw2_140 487 12.2 0.094 0.096 1.421 1.434
grid_collocate_task_list 119 9.7 1.297 1.376 1.297 1.376
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.326 1.339
fft3d_ps 1201 13.6 0.635 0.650 1.320 1.331
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.274 1.283
cp_fm_diag_elpa_base 50 14.0 1.248 1.264 1.273 1.281
ot_diis_step 108 11.5 0.013 0.013 1.271 1.271
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.210 1.246
apply_single 119 13.6 0.000 0.000 1.210 1.246
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.221 1.223
potential_pw2rs 119 12.3 0.010 0.010 1.130 1.131
wfi_extrapolate 11 7.9 0.001 0.001 1.057 1.057
hybrid_alltoall_any 4725 16.4 0.066 0.179 0.753 0.982
make_images_data 4572 15.5 0.042 0.047 0.757 0.938
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.876 0.927
cp_fm_cholesky_invert 11 10.9 0.840 0.842 0.840 0.842
mp_alltoall_d11v 2130 13.8 0.747 0.825 0.747 0.825
transfer_rs2pw 487 10.6 0.004 0.005 0.748 0.820
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.811 0.818
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.745 0.748
acc_transpose_blocks_sync 27432 16.5 0.720 0.742 0.720 0.742
qs_env_update_s_mstruct 11 6.9 0.001 0.002 0.667 0.719
acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.684 0.690
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.346 0.680
transfer_pw2rs 487 13.2 0.003 0.004 0.647 0.649
mp_allgather_i34 2286 14.5 0.230 0.638 0.230 0.638
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.335000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=587.818182, yerr=5.490789
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 768.081920E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 91440
MPI messages size (bytes):
total size 85.748679E+09
min size 0.000000E+00
max size 6.553600E+06
average size 937.758938E+03
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 21148 692256768
32768 < size <= 131072 19224 1259864064
131072 < size <= 4194304 41040 21941452800
4194304 < size <= 16777216 9456 61855174464
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63723.
MP_Allreduce 10154 429.
MP_Sync 54
MP_Alltoall 1582 7383731.
MP_SendRecv 2499 189067.
MP_ISendRecv 2499 189067.
MP_Wait 6399
MP_ISend 3120 546875.
MP_IRecv 3120 546875.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.033 44.125 44.125
qs_mol_dyn_low 1 2.0 0.003 0.003 43.920 43.930
qs_forces 11 3.9 0.002 0.003 43.850 43.851
qs_energies 11 4.9 0.001 0.001 41.887 41.891
scf_env_do_scf 11 5.9 0.001 0.001 33.957 33.957
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.230 26.232
velocity_verlet 10 3.0 0.013 0.014 23.556 23.562
dbcsr_multiply_generic 2286 12.5 0.105 0.106 21.013 21.261
multiply_cannon 2286 13.5 0.295 0.297 17.177 18.125
qs_scf_new_mos 108 7.5 0.001 0.001 17.151 17.247
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.150 17.246
multiply_cannon_loop 2286 14.5 0.864 0.875 15.941 16.920
ot_scf_mini 108 9.5 0.002 0.002 15.992 16.091
multiply_cannon_multrec 9144 15.5 3.356 4.713 10.953 11.049
ot_mini 108 10.5 0.001 0.001 9.774 9.891
dbcsr_mm_accdrv_process 12550 15.8 6.737 8.700 7.458 8.732
qs_ot_get_derivative 108 11.5 0.001 0.001 7.737 7.838
init_scf_loop 11 6.9 0.000 0.000 7.701 7.704
rebuild_ks_matrix 119 8.3 0.000 0.000 6.902 7.042
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.901 7.042
prepare_preconditioner 11 7.9 0.000 0.000 6.771 6.785
make_preconditioner 11 8.9 0.000 0.000 6.771 6.785
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.266 6.665
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.218 6.346
init_scf_run 11 5.9 0.000 0.001 5.881 5.881
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.881 5.881
cp_fm_upper_to_full 72 14.2 3.207 4.659 3.207 4.659
calculate_first_density_matrix 1 7.0 0.000 0.000 4.468 4.469
calculate_dm_sparse 119 9.5 0.000 0.000 4.363 4.382
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.845 3.850
calculate_rho_elec 119 8.7 0.118 0.121 3.844 3.849
sum_up_and_integrate 119 10.3 0.001 0.001 3.634 3.642
integrate_v_rspace 119 11.3 0.004 0.004 3.624 3.631
qs_ot_get_p 119 10.4 0.001 0.002 3.312 3.448
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 3.363 3.370
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.816 3.212
mp_waitall_1 94719 16.7 2.188 3.164 2.188 3.164
dbcsr_complete_redistribute 329 12.2 0.285 0.289 2.013 2.861
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.728 2.571
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.180 2.502
apply_single 119 13.6 0.000 0.000 2.180 2.502
make_m2s 4572 13.5 0.037 0.037 2.270 2.413
mp_alltoall_i22 627 13.8 1.479 2.354 1.479 2.354
fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.342 2.350
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.500 2.336
make_images 4572 14.5 0.354 0.389 2.150 2.293
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.313 2.220
grid_integrate_task_list 119 12.3 2.067 2.099 2.067 2.099
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.040 2.091
ot_diis_step 108 11.5 0.014 0.015 2.010 2.010
fft_wrap_pw1pw2_140 487 12.2 0.179 0.179 1.997 2.005
qs_ot_p2m_diag 50 11.0 0.043 0.044 1.954 1.956
density_rs2pw 119 9.7 0.003 0.003 1.891 1.912
acc_transpose_blocks 9144 15.5 0.044 0.045 1.832 1.851
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.826 1.826
fft3d_ps 1201 13.6 0.859 0.875 1.794 1.803
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.773 1.774
mp_sum_l 7287 12.8 1.019 1.750 1.019 1.750
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.585 1.629
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.602 1.602
grid_collocate_task_list 119 9.7 1.512 1.529 1.512 1.529
cp_fm_cholesky_invert 11 10.9 1.362 1.365 1.362 1.365
wfi_extrapolate 11 7.9 0.001 0.001 1.356 1.356
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.326 1.326
cp_fm_diag_elpa_base 50 14.0 1.180 1.234 1.324 1.324
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.302 1.323
hybrid_alltoall_any 4725 16.4 0.091 0.151 1.004 1.202
potential_pw2rs 119 12.3 0.013 0.014 1.163 1.165
acc_transpose_blocks_sync 27432 16.5 1.101 1.127 1.101 1.127
mp_alltoall_d11v 2130 13.8 1.106 1.123 1.106 1.123
qs_env_update_s_mstruct 11 6.9 0.008 0.017 1.099 1.116
make_images_data 4572 15.5 0.046 0.049 0.942 1.114
jit_kernel_multiply 6 15.5 0.692 1.055 0.692 1.055
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.992 1.034
qs_create_task_list 11 7.9 0.000 0.001 0.930 0.943
generate_qs_task_list 11 8.9 0.369 0.390 0.929 0.943
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.892 0.904
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.125000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=724.363636, yerr=11.818881
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 498.581504E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66212.
MP_Allreduce 9776 488.
MP_Sync 52
MP_Alltoall 1938 1147888.
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 0.014 0.026 83.056 83.057
qs_mol_dyn_low 1 2.0 0.003 0.003 82.768 82.778
qs_forces 11 3.9 0.003 0.003 82.699 82.700
qs_energies 11 4.9 0.001 0.002 79.839 79.855
scf_env_do_scf 11 5.9 0.000 0.001 69.160 69.163
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 63.576 63.577
dbcsr_multiply_generic 2055 12.4 0.105 0.107 52.564 52.828
qs_scf_new_mos 99 7.5 0.000 0.001 46.766 46.881
qs_scf_loop_do_ot 99 8.5 0.000 0.001 46.766 46.880
multiply_cannon 2055 13.4 0.182 0.188 44.320 45.210
ot_scf_mini 99 9.5 0.002 0.002 44.409 44.518
multiply_cannon_loop 2055 14.4 1.791 1.836 43.358 44.289
velocity_verlet 10 3.0 0.001 0.002 42.963 42.964
ot_mini 99 10.5 0.001 0.001 26.361 26.474
multiply_cannon_multrec 49320 15.4 11.411 12.035 19.356 19.868
qs_ot_get_derivative 99 11.5 0.001 0.001 19.556 19.667
rebuild_ks_matrix 110 8.3 0.000 0.000 14.462 14.611
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.461 14.610
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.692 12.825
mp_waitall_1 220248 16.4 10.523 11.368 10.523 11.368
multiply_cannon_sync_h2d 49320 15.4 9.633 10.238 9.633 10.238
qs_ot_get_p 110 10.4 0.001 0.002 9.622 9.726
init_scf_run 11 5.9 0.000 0.002 8.658 8.659
scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.658 8.659
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.649 8.177
dbcsr_mm_accdrv_process 87628 16.1 3.069 3.162 7.815 8.074
multiply_cannon_metrocomm3 49320 15.4 0.084 0.087 6.423 7.781
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.272 7.735
apply_single 110 13.6 0.000 0.001 7.272 7.734
sum_up_and_integrate 110 10.3 0.001 0.002 6.880 6.892
integrate_v_rspace 110 11.3 0.003 0.003 6.855 6.874
ot_diis_step 99 11.5 0.006 0.006 6.601 6.601
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.548 6.581
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.093 6.227
calculate_rho_elec 110 8.6 0.020 0.024 6.092 6.226
calculate_dm_sparse 110 9.5 0.001 0.001 5.611 5.722
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.664 5.665
init_scf_loop 11 6.9 0.000 0.000 5.556 5.557
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.225 5.298
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.100 5.123
cp_fm_diag_elpa_base 48 14.0 5.088 5.111 5.099 5.120
mp_sum_l 6594 12.7 3.920 4.746 3.920 4.746
calculate_first_density_matrix 1 7.0 0.000 0.000 4.505 4.512
jit_kernel_multiply 13 15.9 4.468 4.489 4.468 4.489
wfi_extrapolate 11 7.9 0.001 0.001 4.054 4.054
make_m2s 4110 13.4 0.060 0.065 3.867 3.961
make_images 4110 14.4 0.177 0.190 3.772 3.868
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.572 3.576
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.532 3.562
grid_integrate_task_list 110 12.3 3.256 3.455 3.256 3.455
multiply_cannon_metrocomm1 49320 15.4 0.063 0.066 2.290 3.416
prepare_preconditioner 11 7.9 0.000 0.000 3.382 3.401
make_preconditioner 11 8.9 0.000 0.000 3.382 3.401
density_rs2pw 110 9.6 0.004 0.004 3.143 3.341
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.233 3.280
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.130 3.178
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.129 3.168
fft_wrap_pw1pw2 1111 11.6 0.014 0.017 2.645 2.709
acc_transpose_blocks 49320 15.4 0.206 0.214 2.558 2.636
mp_alltoall_d11v 2046 13.8 2.100 2.593 2.100 2.593
potential_pw2rs 110 12.3 0.005 0.006 2.467 2.483
fft_wrap_pw1pw2_140 451 12.1 0.092 0.097 2.235 2.298
grid_collocate_task_list 110 9.6 2.156 2.279 2.156 2.279
fft3d_ps 1111 13.6 0.731 0.817 2.185 2.236
mp_waitany 14300 13.8 1.814 2.090 1.814 2.090
transfer_rs2pw 451 10.6 0.006 0.006 1.865 2.063
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.908 1.927
make_images_data 4110 15.4 0.043 0.046 1.733 1.841
mp_sum_d 3893 11.9 1.275 1.809 1.275 1.809
cp_fm_cholesky_invert 11 10.9 1.802 1.805 1.802 1.805
hybrid_alltoall_any 4261 16.3 0.084 0.487 1.501 1.777
transfer_pw2rs 451 13.1 0.006 0.007 1.747 1.756
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.057000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.909091, yerr=3.232071
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/10/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 390.715586E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 5019072 0.0% 0.0% 100.0%
average stack size 0.0 0.0 196.1
marketing flops 15.646302E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 592.076800E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66430.
MP_Allreduce 9775 566.
MP_Sync 52
MP_Alltoall 1717 1258009.
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 0.017 0.035 70.932 70.934
qs_mol_dyn_low 1 2.0 0.007 0.021 70.596 70.609
qs_forces 11 3.9 0.003 0.004 70.468 70.470
qs_energies 11 4.9 0.001 0.003 67.137 67.142
scf_env_do_scf 11 5.9 0.000 0.001 56.248 56.252
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 48.729 48.729
dbcsr_multiply_generic 2055 12.4 0.115 0.118 40.341 40.563
velocity_verlet 10 3.0 0.006 0.020 35.926 35.931
multiply_cannon 2055 13.4 0.223 0.242 33.766 35.030
qs_scf_new_mos 99 7.5 0.001 0.001 33.089 33.235
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.089 33.235
multiply_cannon_loop 2055 14.4 1.158 1.179 32.482 33.169
ot_scf_mini 99 9.5 0.003 0.003 31.421 31.574
ot_mini 99 10.5 0.001 0.001 18.347 18.497
multiply_cannon_multrec 24660 15.4 6.963 8.791 16.408 18.196
rebuild_ks_matrix 110 8.3 0.000 0.000 13.517 13.705
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.016 13.517 13.705
qs_ot_get_derivative 99 11.5 0.001 0.001 12.537 12.683
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.891 12.056
mp_waitall_1 176588 16.5 7.547 9.851 7.547 9.851
dbcsr_mm_accdrv_process 52282 16.1 7.308 8.924 9.274 9.566
init_scf_run 11 5.9 0.000 0.002 8.505 8.506
scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.505 8.506
multiply_cannon_metrocomm3 24660 15.4 0.072 0.074 5.152 7.705
multiply_cannon_sync_h2d 24660 15.4 6.417 7.610 6.417 7.610
init_scf_loop 11 6.9 0.000 0.000 7.483 7.484
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.500 7.136
apply_single 110 13.6 0.000 0.001 6.500 7.136
qs_ot_get_p 110 10.4 0.001 0.001 6.393 6.588
sum_up_and_integrate 110 10.3 0.002 0.003 6.225 6.235
integrate_v_rspace 110 11.3 0.002 0.003 6.197 6.209
ot_diis_step 99 11.5 0.010 0.010 5.764 5.764
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.667 5.675
calculate_rho_elec 110 8.6 0.039 0.047 5.666 5.675
prepare_preconditioner 11 7.9 0.000 0.000 5.470 5.493
make_preconditioner 11 8.9 0.000 0.000 5.470 5.493
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.714 5.418
calculate_dm_sparse 110 9.5 0.001 0.001 5.294 5.328
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.066 5.223
calculate_first_density_matrix 1 7.0 0.000 0.001 4.911 4.913
make_m2s 4110 13.4 0.057 0.060 4.189 4.677
make_images 4110 14.4 0.405 0.462 4.077 4.560
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.509 4.530
jit_kernel_multiply 9 16.4 1.600 4.170 1.600 4.170
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.048 4.049
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.860 3.870
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.489 3.502
wfi_extrapolate 11 7.9 0.001 0.003 3.501 3.502
cp_fm_diag_elpa_base 48 14.0 3.443 3.466 3.486 3.499
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.350 3.352
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.264 3.348
grid_integrate_task_list 110 12.3 3.169 3.291 3.169 3.291
fft_wrap_pw1pw2 1111 11.6 0.015 0.016 3.073 3.215
density_rs2pw 110 9.6 0.004 0.004 2.903 3.106
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.008 3.069
hybrid_alltoall_any 4261 16.3 0.106 0.458 2.029 2.835
make_images_data 4110 15.4 0.048 0.052 2.300 2.808
fft_wrap_pw1pw2_140 451 12.1 0.110 0.116 2.617 2.758
mp_sum_l 6594 12.7 1.767 2.640 1.767 2.640
fft3d_ps 1111 13.6 1.071 1.279 2.451 2.585
cp_fm_cholesky_invert 11 10.9 2.527 2.533 2.527 2.533
grid_collocate_task_list 110 9.6 2.172 2.330 2.172 2.330
potential_pw2rs 110 12.3 0.008 0.008 2.101 2.114
mp_alltoall_d11v 2046 13.8 1.745 2.000 1.745 2.000
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.967 1.996
acc_transpose_blocks 24660 15.4 0.115 0.118 1.973 1.994
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.876 1.878
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.787 1.807
multiply_cannon_metrocomm4 22605 15.4 0.079 0.084 0.769 1.748
mp_allgather_i34 2055 14.4 0.596 1.640 0.596 1.640
transfer_rs2pw 451 10.6 0.007 0.007 1.425 1.631
mp_irecv_dv 57340 16.2 0.638 1.519 0.638 1.519
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.390 1.491
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.934000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.454545, yerr=7.228273
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/11/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0%
flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0%
flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0%
flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0%
flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0%
flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0%
flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0%
flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0%
flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0%
flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0%
flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0%
flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0%
flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 12.884056E+12 0.0% 0.0% 100.0%
flops max/rank 404.681598E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 984178160 0.0% 0.0% 100.0%
number of processed stacks 3346752 0.0% 0.0% 100.0%
average stack size 0.0 0.0 294.1
marketing flops 15.646297E+12
-------------------------------------------------------------------------------
# multiplications 2055
max memory usage/rank 666.394624E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 854880
MPI messages size (bytes):
total size 708.322787E+09
min size 0.000000E+00
max size 6.553600E+06
average size 828.564000E+03
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 222984 7302414336
32768 < size <= 131072 153888 10085203968
131072 < size <= 4194304 389376 200257044480
4194304 < size <= 16777216 82208 490679162176
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66421.
MP_Allreduce 9774 562.
MP_Sync 52
MP_Alltoall 1496 4511006.
MP_SendRecv 6820 27424.
MP_ISendRecv 6820 27424.
MP_Wait 25498
MP_ISend 17072 115022.
MP_IRecv 17072 115022.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.027 61.047 61.048
qs_mol_dyn_low 1 2.0 0.011 0.066 60.786 60.797
qs_forces 11 3.9 0.003 0.003 60.619 60.620
qs_energies 11 4.9 0.001 0.001 57.447 57.451
scf_env_do_scf 11 5.9 0.000 0.001 47.566 47.566
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.121 39.122
velocity_verlet 10 3.0 0.007 0.047 32.284 32.293
dbcsr_multiply_generic 2055 12.4 0.111 0.116 30.415 30.653
multiply_cannon 2055 13.4 0.211 0.222 24.376 25.553
qs_scf_new_mos 99 7.5 0.001 0.001 24.843 24.931
qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.843 24.930
multiply_cannon_loop 2055 14.4 0.815 0.838 23.232 24.315
ot_scf_mini 99 9.5 0.002 0.003 23.597 23.704
ot_mini 99 10.5 0.001 0.001 13.570 13.680
multiply_cannon_multrec 16440 15.4 3.720 4.612 11.895 12.728
rebuild_ks_matrix 110 8.3 0.000 0.000 12.010 12.129
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.009 12.128
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.566 10.673
mp_waitall_1 139946 16.5 6.618 9.688 6.618 9.688
qs_ot_get_derivative 99 11.5 0.001 0.001 9.184 9.290
init_scf_loop 11 6.9 0.000 0.000 8.410 8.411
dbcsr_mm_accdrv_process 34862 16.1 7.306 7.698 8.019 8.158
init_scf_run 11 5.9 0.000 0.002 7.391 7.391
scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.391 7.391
multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.200 7.118
prepare_preconditioner 11 7.9 0.000 0.000 6.694 6.713
make_preconditioner 11 8.9 0.000 0.000 6.694 6.713
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.016 6.367
sum_up_and_integrate 110 10.3 0.001 0.002 6.105 6.120
integrate_v_rspace 110 11.3 0.003 0.003 6.079 6.094
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.454 5.464
calculate_rho_elec 110 8.6 0.058 0.058 5.454 5.463
qs_ot_get_p 110 10.4 0.001 0.002 5.247 5.395
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.868 5.356
apply_single 110 13.6 0.000 0.000 4.868 5.356
calculate_dm_sparse 110 9.5 0.001 0.001 4.399 4.433
make_m2s 4110 13.4 0.049 0.051 4.022 4.400
calculate_first_density_matrix 1 7.0 0.000 0.000 4.376 4.377
ot_diis_step 99 11.5 0.011 0.011 4.358 4.358
make_images 4110 14.4 0.397 0.517 3.906 4.285
multiply_cannon_sync_h2d 16440 15.4 3.262 3.983 3.262 3.983
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.171 3.777
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.654 3.658
grid_integrate_task_list 110 12.3 3.186 3.399 3.186 3.399
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.338 3.350
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.290 3.290
fft_wrap_pw1pw2 1111 11.6 0.014 0.017 3.020 3.028
wfi_extrapolate 11 7.9 0.001 0.001 2.926 2.926
density_rs2pw 110 9.6 0.004 0.004 2.708 2.855
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.848 2.850
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.768 2.777
cp_fm_diag_elpa_base 48 14.0 2.703 2.728 2.767 2.775
make_images_data 4110 15.4 0.045 0.049 2.241 2.700
hybrid_alltoall_any 4261 16.3 0.109 0.380 2.014 2.674
fft_wrap_pw1pw2_140 451 12.1 0.124 0.128 2.599 2.614
cp_fm_cholesky_invert 11 10.9 2.607 2.613 2.607 2.613
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.517 2.568
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.413 2.480
grid_collocate_task_list 110 9.6 2.225 2.377 2.225 2.377
multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.888 2.366
fft3d_ps 1111 13.6 1.089 1.107 2.337 2.356
mp_irecv_dv 48980 15.7 0.812 2.230 0.812 2.230
mp_sum_l 6594 12.7 1.397 2.064 1.397 2.064
qs_energies_init_hamiltonians 11 5.9 0.008 0.018 2.054 2.055
mp_alltoall_d11v 2046 13.8 1.726 1.980 1.726 1.980
potential_pw2rs 110 12.3 0.010 0.010 1.969 1.977
dbcsr_complete_redistribute 325 12.2 0.338 0.369 1.424 1.892
cp_fm_upper_to_full 70 14.2 1.405 1.778 1.405 1.778
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.656
acc_transpose_blocks 16440 15.4 0.076 0.079 1.588 1.640
cp_fm_cholesky_decompose 22 10.9 1.558 1.579 1.558 1.579
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.376 1.474
mp_allgather_i34 2055 14.4 0.462 1.467 0.462 1.467
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.969 1.423
transfer_rs2pw 451 10.6 0.005 0.006 1.254 1.399
mp_waitany 17072 13.8 1.137 1.314 1.137 1.314
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.263 1.272
qs_env_update_s_mstruct 11 6.9 0.069 0.116 1.107 1.239
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.048000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=630.909091, yerr=8.151459
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 742.043648E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66419.
MP_Allreduce 9774 603.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.028 67.449 67.450
qs_mol_dyn_low 1 2.0 0.003 0.003 67.212 67.224
qs_forces 11 3.9 0.003 0.003 67.137 67.138
qs_energies 11 4.9 0.001 0.002 63.733 63.738
scf_env_do_scf 11 5.9 0.000 0.001 53.594 53.597
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.924 41.924
velocity_verlet 10 3.0 0.003 0.014 37.209 37.211
dbcsr_multiply_generic 2055 12.4 0.117 0.123 32.700 32.951
qs_scf_new_mos 99 7.5 0.001 0.001 27.579 27.692
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.579 27.691
multiply_cannon 2055 13.4 0.239 0.257 25.586 26.394
ot_scf_mini 99 9.5 0.002 0.003 25.889 25.981
multiply_cannon_loop 2055 14.4 1.402 1.476 24.183 24.835
multiply_cannon_multrec 24660 15.4 4.124 6.838 15.007 16.110
ot_mini 99 10.5 0.001 0.001 14.977 15.092
rebuild_ks_matrix 110 8.3 0.000 0.000 11.927 12.021
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.927 12.021
init_scf_loop 11 6.9 0.000 0.000 11.630 11.631
dbcsr_mm_accdrv_process 52304 16.0 9.702 11.111 10.724 11.623
qs_ot_get_derivative 99 11.5 0.001 0.001 10.835 10.938
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.535 10.620
prepare_preconditioner 11 7.9 0.000 0.000 9.899 9.914
make_preconditioner 11 8.9 0.000 0.000 9.899 9.914
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.066 9.537
init_scf_run 11 5.9 0.000 0.001 7.412 7.412
scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.412 7.412
mp_waitall_1 121746 16.5 4.351 6.133 4.351 6.133
sum_up_and_integrate 110 10.3 0.001 0.002 6.102 6.114
integrate_v_rspace 110 11.3 0.003 0.003 6.076 6.088
qs_ot_get_p 110 10.4 0.001 0.002 5.768 5.913
make_m2s 4110 13.4 0.059 0.061 5.478 5.832
make_images 4110 14.4 0.572 0.692 5.337 5.687
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.581 5.592
calculate_rho_elec 110 8.6 0.077 0.081 5.580 5.591
calculate_dm_sparse 110 9.5 0.001 0.001 4.881 4.917
cp_fm_upper_to_full 70 14.2 3.388 4.904 3.388 4.904
calculate_first_density_matrix 1 7.0 0.000 0.000 4.334 4.337
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.037 4.108
apply_single 110 13.6 0.000 0.000 4.037 4.108
ot_diis_step 99 11.5 0.011 0.011 4.105 4.105
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.899 3.917
dbcsr_complete_redistribute 325 12.2 0.419 0.461 2.685 3.817
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.530 3.577
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.435 3.455
grid_integrate_task_list 110 12.3 3.270 3.435 3.270 3.435
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.331 3.384
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.339 3.340
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.174 3.305
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.433 3.241
fft_wrap_pw1pw2 1111 11.6 0.013 0.017 3.184 3.210
hybrid_alltoall_any 4261 16.3 0.123 0.465 2.336 3.147
make_images_data 4110 15.4 0.048 0.051 2.750 3.109
wfi_extrapolate 11 7.9 0.001 0.001 2.986 2.986
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.824 2.942
density_rs2pw 110 9.6 0.004 0.004 2.710 2.898
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.839 2.840
mp_alltoall_i22 605 13.7 1.658 2.831 1.658 2.831
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.809 2.820
cp_fm_diag_elpa_base 48 14.0 2.663 2.722 2.807 2.818
fft_wrap_pw1pw2_140 451 12.1 0.142 0.145 2.717 2.745
cp_fm_cholesky_invert 11 10.9 2.627 2.635 2.627 2.635
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.473 2.505
acc_transpose_blocks 24660 15.4 0.110 0.112 2.401 2.499
fft3d_ps 1111 13.6 1.138 1.188 2.458 2.487
multiply_cannon_sync_h2d 24660 15.4 2.381 2.481 2.381 2.481
grid_collocate_task_list 110 9.6 2.261 2.392 2.261 2.392
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.231 2.232
mp_alltoall_d11v 2046 13.8 1.809 1.955 1.809 1.955
potential_pw2rs 110 12.3 0.012 0.012 1.916 1.920
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.831
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.617 1.718
cp_fm_cholesky_decompose 22 10.9 1.646 1.696 1.646 1.696
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.649
mp_sum_l 6594 12.7 0.947 1.553 0.947 1.553
multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.835 1.542
acc_transpose_blocks_sync 73980 16.4 1.389 1.495 1.389 1.495
jit_kernel_multiply 8 15.7 0.677 1.485 0.677 1.485
mp_irecv_dv 62702 16.1 0.732 1.460 0.732 1.460
transfer_rs2pw 451 10.6 0.005 0.006 1.173 1.375
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=67.450000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=701.272727, yerr=11.386522
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 860.155904E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66417.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.010 0.027 55.923 55.924
qs_mol_dyn_low 1 2.0 0.003 0.003 55.699 55.709
qs_forces 11 3.9 0.003 0.003 55.592 55.593
qs_energies 11 4.9 0.001 0.001 51.974 51.978
scf_env_do_scf 11 5.9 0.000 0.001 41.873 41.874
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.340 34.341
velocity_verlet 10 3.0 0.044 0.047 30.526 30.529
dbcsr_multiply_generic 2055 12.4 0.106 0.109 25.016 25.146
multiply_cannon 2055 13.4 0.237 0.249 19.581 20.715
qs_scf_new_mos 99 7.5 0.001 0.001 20.281 20.331
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.280 20.331
ot_scf_mini 99 9.5 0.002 0.002 19.027 19.058
multiply_cannon_loop 2055 14.4 0.603 0.616 18.328 18.625
rebuild_ks_matrix 110 8.3 0.000 0.000 11.424 11.443
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.424 11.443
ot_mini 99 10.5 0.001 0.001 10.635 10.657
multiply_cannon_multrec 8220 15.4 3.187 4.466 9.557 10.492
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.165 10.182
mp_waitall_1 103326 16.6 5.760 7.492 5.760 7.492
init_scf_loop 11 6.9 0.000 0.000 7.489 7.490
dbcsr_mm_accdrv_process 17442 15.9 4.803 5.980 6.229 7.135
qs_ot_get_derivative 99 11.5 0.001 0.001 6.965 6.993
init_scf_run 11 5.9 0.000 0.001 6.961 6.961
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.961 6.961
sum_up_and_integrate 110 10.3 0.001 0.002 5.988 5.999
integrate_v_rspace 110 11.3 0.003 0.003 5.961 5.973
prepare_preconditioner 11 7.9 0.000 0.000 5.858 5.865
make_preconditioner 11 8.9 0.000 0.000 5.858 5.865
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.617 5.631
calculate_rho_elec 110 8.6 0.115 0.116 5.616 5.630
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.440 5.513
qs_ot_get_p 110 10.4 0.001 0.002 4.468 4.483
make_m2s 4110 13.4 0.037 0.039 4.142 4.434
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.994 4.425
calculate_dm_sparse 110 9.5 0.001 0.001 4.345 4.377
make_images 4110 14.4 0.645 0.703 4.013 4.303
calculate_first_density_matrix 1 7.0 0.000 0.000 4.229 4.231
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.712 3.764
apply_single 110 13.6 0.000 0.000 3.712 3.764
ot_diis_step 99 11.5 0.012 0.012 3.647 3.647
grid_integrate_task_list 110 12.3 3.385 3.528 3.385 3.528
jit_kernel_multiply 8 15.5 1.111 3.341 1.111 3.341
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.295 3.303
fft_wrap_pw1pw2 1111 11.6 0.014 0.016 3.281 3.290
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.148 3.152
fft_wrap_pw1pw2_140 451 12.1 0.193 0.195 2.838 2.856
cp_dbcsr_syevd 48 12.0 0.003 0.003 2.814 2.815
cp_fm_cholesky_invert 11 10.9 2.809 2.813 2.809 2.813
density_rs2pw 110 9.6 0.003 0.004 2.632 2.763
hybrid_alltoall_any 4261 16.3 0.205 0.889 2.189 2.712
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 2.689 2.690
wfi_extrapolate 11 7.9 0.001 0.001 2.641 2.641
make_images_data 4110 15.4 0.041 0.046 2.230 2.612
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.578 2.580
multiply_cannon_sync_h2d 8220 15.4 2.386 2.524 2.386 2.524
grid_collocate_task_list 110 9.6 2.367 2.468 2.367 2.468
fft3d_ps 1111 13.6 1.273 1.292 2.439 2.450
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.320 2.328
cp_fm_diag_elpa_base 48 14.0 2.266 2.288 2.319 2.326
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.226 2.233
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.983 2.015
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.793 2.001
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.875 1.888
potential_pw2rs 110 12.3 0.015 0.015 1.796 1.799
mp_alltoall_d11v 2046 13.8 1.568 1.796 1.568 1.796
cp_fm_cholesky_decompose 22 10.9 1.617 1.632 1.617 1.632
qs_env_update_s_mstruct 11 6.9 0.008 0.014 1.511 1.632
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.587 1.590
dbcsr_complete_redistribute 325 12.2 0.571 0.588 1.408 1.493
mp_allgather_i34 2055 14.4 0.429 1.476 0.429 1.476
acc_transpose_blocks 8220 15.4 0.040 0.040 1.370 1.394
qs_create_task_list 11 7.9 0.002 0.002 1.206 1.305
generate_qs_task_list 11 8.9 0.373 0.440 1.205 1.303
transfer_rs2pw 451 10.6 0.005 0.005 1.093 1.238
mp_waitany 9240 13.8 1.043 1.194 1.043 1.194
multiply_cannon_metrocomm1 8220 15.4 0.022 0.023 0.737 1.167
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.106 1.121
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.924000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.090909, yerr=9.755693
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 1.393500E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 82200
MPI messages size (bytes):
total size 297.640985E+09
min size 0.000000E+00
max size 26.214400E+06
average size 3.620936E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 44 1441792
32768 < size <= 131072 18560 2432696320
131072 < size <= 4194304 54216 84915781632
4194304 < size <= 16777216 0 0
16777216 < size 8808 210291069504
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3462 67098.
MP_Allreduce 9752 812.
MP_Sync 52
MP_Alltoall 1474 16505187.
MP_SendRecv 2310 360267.
MP_ISendRecv 2310 360267.
MP_Wait 5214
MP_ISend 2420 1187840.
MP_IRecv 2420 1187840.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.032 87.327 87.328
qs_mol_dyn_low 1 2.0 0.003 0.003 87.034 87.044
qs_forces 11 3.9 0.003 0.003 86.964 86.964
qs_energies 11 4.9 0.001 0.002 82.877 82.878
scf_env_do_scf 11 5.9 0.000 0.001 71.173 71.174
velocity_verlet 10 3.0 0.002 0.002 54.794 54.801
scf_env_do_scf_inner_loop 99 6.5 0.015 0.019 43.245 43.247
dbcsr_multiply_generic 2055 12.4 0.132 0.137 31.020 31.123
init_scf_loop 11 6.9 0.000 0.000 27.858 27.862
qs_scf_new_mos 99 7.5 0.001 0.001 26.464 26.499
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.464 26.498
prepare_preconditioner 11 7.9 0.000 0.000 25.905 25.913
make_preconditioner 11 8.9 0.000 0.000 25.905 25.913
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.259 25.379
multiply_cannon 2055 13.4 0.333 0.353 24.084 24.811
ot_scf_mini 99 9.5 0.002 0.002 24.673 24.699
multiply_cannon_loop 2055 14.4 0.824 0.838 22.316 22.603
cp_fm_upper_to_full 70 14.2 12.810 18.166 12.810 18.166
ot_mini 99 10.5 0.001 0.001 13.973 14.003
rebuild_ks_matrix 110 8.3 0.000 0.000 13.313 13.348
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.312 13.348
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.075 12.106
multiply_cannon_multrec 8220 15.4 4.065 4.239 11.530 11.688
dbcsr_complete_redistribute 325 12.2 1.031 1.057 7.193 10.242
qs_ot_get_derivative 99 11.5 0.001 0.001 9.414 9.442
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.181 9.228
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.631 8.659
mp_alltoall_i22 605 13.7 5.244 8.283 5.244 8.283
mp_waitall_1 84994 16.7 7.285 8.156 7.285 8.156
dbcsr_mm_accdrv_process 11614 15.7 3.872 4.134 7.316 7.527
init_scf_run 11 5.9 0.000 0.001 7.439 7.439
scf_env_initial_rho_setup 11 6.9 0.001 0.001 7.438 7.438
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.773 6.808
calculate_rho_elec 110 8.6 0.227 0.227 6.772 6.808
sum_up_and_integrate 110 10.3 0.002 0.002 6.523 6.536
integrate_v_rspace 110 11.3 0.004 0.004 6.495 6.508
make_m2s 4110 13.4 0.043 0.043 5.218 5.704
make_images 4110 14.4 0.880 0.938 5.030 5.515
qs_ot_get_p 110 10.4 0.001 0.002 5.440 5.472
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.731 5.203
apply_single 110 13.6 0.000 0.000 4.731 5.203
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.746 5.079
cp_fm_cholesky_invert 11 10.9 5.020 5.024 5.020 5.024
calculate_dm_sparse 110 9.5 0.001 0.001 4.878 4.904
ot_diis_step 99 11.5 0.015 0.015 4.542 4.542
fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.424 4.429
calculate_first_density_matrix 1 7.0 0.000 0.000 4.078 4.079
qs_ot_p2m_diag 48 11.0 0.151 0.156 3.909 3.917
fft_wrap_pw1pw2_140 451 12.1 0.363 0.365 3.875 3.884
grid_integrate_task_list 110 12.3 3.671 3.736 3.671 3.736
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.663 3.664
jit_kernel_multiply 10 15.2 3.250 3.501 3.250 3.501
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.995 3.479
hybrid_alltoall_any 4261 16.3 0.266 0.575 2.745 3.451
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.383 3.400
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.395 3.396
make_images_data 4110 15.4 0.044 0.047 2.725 3.312
fft3d_ps 1111 13.6 1.828 1.843 3.284 3.293
density_rs2pw 110 9.6 0.004 0.004 3.253 3.273
wfi_extrapolate 11 7.9 0.001 0.001 3.251 3.251
multiply_cannon_sync_h2d 8220 15.4 3.131 3.154 3.131 3.154
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.939 2.940
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.826 2.827
cp_fm_diag_elpa_base 48 14.0 2.285 2.472 2.824 2.824
grid_collocate_task_list 110 9.6 2.662 2.675 2.662 2.675
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.607 2.622
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.448 2.461
qs_env_update_s_mstruct 11 6.9 0.001 0.001 2.180 2.236
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.105 2.184
potential_pw2rs 110 12.3 0.021 0.021 2.078 2.080
mp_alltoall_d11v 2046 13.8 1.954 1.999 1.954 1.999
cp_fm_cholesky_decompose 22 10.9 1.921 1.952 1.921 1.952
qs_create_task_list 11 7.9 0.001 0.001 1.878 1.924
generate_qs_task_list 11 8.9 0.733 0.786 1.877 1.924
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.838 1.842
acc_transpose_blocks 8220 15.4 0.041 0.042 1.728 1.757
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.328000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1239.818182, yerr=56.500713
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/15/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 1.094965E+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 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 630.476800E+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 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4010 57647.
MP_Allreduce 11104 795.
MP_Sync 87
MP_Alltoall 2226 1622406.
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 0.040 207.685 207.687
qs_mol_dyn_low 1 2.0 0.004 0.010 207.123 207.136
qs_forces 11 3.9 0.005 0.013 207.028 207.030
qs_energies 11 4.9 0.002 0.004 201.437 201.456
scf_env_do_scf 11 5.9 0.001 0.001 183.159 183.163
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 162.786 162.788
dbcsr_multiply_generic 2507 12.6 0.177 0.181 126.972 127.404
qs_scf_new_mos 117 7.6 0.001 0.001 123.852 124.070
qs_scf_loop_do_ot 117 8.6 0.001 0.001 123.851 124.069
velocity_verlet 10 3.0 0.002 0.006 123.057 123.059
ot_scf_mini 117 9.6 0.003 0.003 117.150 117.367
multiply_cannon 2507 13.6 0.239 0.249 103.061 104.103
multiply_cannon_loop 2507 14.6 2.382 2.446 100.942 102.082
ot_mini 117 10.6 0.001 0.001 65.911 66.129
multiply_cannon_multrec 60168 15.6 31.863 33.796 43.318 45.225
qs_ot_get_derivative 117 11.6 0.001 0.001 41.103 41.327
rebuild_ks_matrix 128 8.3 0.001 0.001 33.592 33.869
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.018 33.592 33.869
mp_waitall_1 267128 16.5 28.571 31.655 28.571 31.655
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.209 30.442
qs_ot_get_p 128 10.4 0.001 0.002 29.155 29.469
multiply_cannon_sync_h2d 60168 15.6 26.471 28.171 26.471 28.171
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.373 25.003
apply_single 128 13.6 0.001 0.001 24.373 25.003
ot_diis_step 117 11.6 0.007 0.008 24.546 24.547
qs_ot_p2m_diag 83 11.4 0.079 0.091 22.517 22.599
init_scf_loop 11 6.9 0.000 0.000 20.297 20.298
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 19.614 19.805
cp_dbcsr_syevd 83 12.4 0.005 0.005 19.617 19.617
multiply_cannon_metrocomm3 60168 15.6 0.119 0.124 15.948 18.045
cp_fm_diag_elpa 83 13.4 0.000 0.000 16.686 16.710
cp_fm_diag_elpa_base 83 14.4 16.617 16.649 16.682 16.707
prepare_preconditioner 11 7.9 0.000 0.000 15.664 15.697
make_preconditioner 11 8.9 0.000 0.000 15.664 15.697
make_full_inverse_cholesky 11 9.9 0.000 0.000 14.918 15.091
make_m2s 5014 13.6 0.104 0.113 13.858 14.268
init_scf_run 11 5.9 0.000 0.001 14.139 14.140
scf_env_initial_rho_setup 11 6.9 0.001 0.001 14.139 14.140
make_images 5014 14.6 0.401 0.420 13.674 14.094
sum_up_and_integrate 128 10.3 0.002 0.005 13.715 13.730
integrate_v_rspace 128 11.3 0.004 0.005 13.657 13.674
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.597 12.719
calculate_rho_elec 128 8.7 0.045 0.064 12.596 12.718
dbcsr_mm_accdrv_process 124484 16.2 4.723 4.878 11.015 11.474
calculate_dm_sparse 128 9.5 0.001 0.001 10.196 10.300
mp_sum_l 7950 12.9 8.799 9.817 8.799 9.817
wfi_extrapolate 11 7.9 0.001 0.004 8.971 8.972
cp_fm_cholesky_invert 11 10.9 8.913 8.921 8.913 8.921
multiply_cannon_metrocomm1 60168 15.6 0.092 0.097 6.140 8.214
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.046 8.133
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 7.998 8.116
make_images_data 5014 15.6 0.065 0.071 6.772 7.700
grid_integrate_task_list 128 12.3 7.068 7.455 7.068 7.455
hybrid_alltoall_any 5200 16.5 0.293 2.258 5.942 7.140
density_rs2pw 128 9.7 0.005 0.006 6.261 7.044
fft_wrap_pw1pw2 1291 11.7 0.018 0.025 6.444 6.740
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.680 6.692
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.801 5.880
fft_wrap_pw1pw2_140 523 12.2 0.233 0.243 5.587 5.754
fft3d_ps 1291 13.7 2.093 2.596 5.271 5.518
grid_collocate_task_list 128 9.7 4.839 5.349 4.839 5.349
mp_alltoall_d11v 2415 14.1 4.240 5.274 4.240 5.274
calculate_first_density_matrix 1 7.0 0.002 0.013 4.993 4.998
cp_fm_cholesky_decompose 22 10.9 4.594 4.606 4.594 4.606
jit_kernel_multiply 13 15.9 4.221 4.279 4.221 4.279
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.205 4.250
potential_pw2rs 128 12.3 0.009 0.010 4.217 4.238
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.687000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.727273, yerr=7.174334
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/16/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 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 1963542011904 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 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 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 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 2.166473E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 5925696 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1131.6
marketing flops 143.508480E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 842.928128E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2385600
MPI messages size (bytes):
total size 4.069299E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.705776E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70188 2295595008
32768 < size <= 131072 716032 54973693952
131072 < size <= 4194304 1363760 1386318135296
4194304 < size <= 16777216 153648 1453842592400
16777216 < size 67056 1171888537600
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3995 58313.
MP_Allreduce 11066 961.
MP_Sync 86
MP_Alltoall 1955 5932926.
MP_SendRecv 11938 47072.
MP_ISendRecv 11938 47072.
MP_Wait 25718
MP_ISend 11660 212488.
MP_IRecv 11660 212488.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.030 192.010 192.010
qs_mol_dyn_low 1 2.0 0.003 0.003 191.644 191.661
qs_forces 11 3.9 0.004 0.005 191.473 191.474
qs_energies 11 4.9 0.001 0.002 184.663 184.674
scf_env_do_scf 11 5.9 0.001 0.001 166.541 166.551
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 133.109 133.111
velocity_verlet 10 3.0 0.001 0.002 119.358 119.361
dbcsr_multiply_generic 2485 12.5 0.186 0.192 98.739 99.934
qs_scf_new_mos 116 7.6 0.001 0.001 94.807 95.405
qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.807 95.404
ot_scf_mini 116 9.6 0.004 0.004 90.019 90.749
multiply_cannon 2485 13.5 0.502 0.557 78.381 83.394
multiply_cannon_loop 2485 14.5 1.548 1.607 74.903 77.442
ot_mini 116 10.6 0.001 0.001 50.198 50.865
mp_waitall_1 212858 16.6 23.990 38.799 23.990 38.799
multiply_cannon_multrec 29820 15.5 20.827 25.157 32.925 37.666
init_scf_loop 11 6.9 0.000 0.000 33.335 33.336
rebuild_ks_matrix 127 8.3 0.001 0.001 32.477 33.230
qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.018 32.476 33.229
qs_ks_update_qs_env 127 7.6 0.001 0.001 29.199 29.873
qs_ot_get_derivative 116 11.6 0.001 0.002 28.381 29.094
prepare_preconditioner 11 7.9 0.000 0.000 28.943 29.027
make_preconditioner 11 8.9 0.000 0.000 28.943 29.027
multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 15.487 28.477
make_full_inverse_cholesky 11 9.9 0.000 0.000 27.550 28.086
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.903 23.058
apply_single 127 13.6 0.001 0.001 21.903 23.057
qs_ot_get_p 127 10.4 0.001 0.002 21.897 22.658
ot_diis_step 116 11.6 0.014 0.015 21.631 21.633
multiply_cannon_sync_h2d 29820 15.5 17.897 21.027 17.897 21.027
qs_ot_p2m_diag 82 11.4 0.186 0.214 16.898 16.932
cp_fm_cholesky_invert 11 10.9 16.776 16.789 16.776 16.789
make_m2s 4970 13.5 0.086 0.092 14.320 16.045
make_images 4970 14.5 1.155 1.353 14.105 15.831
cp_dbcsr_syevd 82 12.4 0.005 0.006 15.685 15.686
sum_up_and_integrate 127 10.3 0.002 0.004 13.825 13.852
integrate_v_rspace 127 11.3 0.003 0.004 13.766 13.795
init_scf_run 11 5.9 0.000 0.002 13.298 13.300
scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.298 13.300
qs_rho_update_rho_low 127 7.7 0.001 0.001 12.972 12.999
calculate_rho_elec 127 8.7 0.087 0.105 12.971 12.998
cp_fm_diag_elpa 82 13.4 0.000 0.000 12.482 12.514
cp_fm_diag_elpa_base 82 14.4 12.220 12.327 12.475 12.508
dbcsr_mm_accdrv_process 61726 16.2 6.730 7.734 11.547 12.136
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.220 11.730
multiply_cannon_metrocomm4 27335 15.5 0.106 0.119 3.840 10.609
make_images_data 4970 15.5 0.065 0.074 8.422 10.435
mp_irecv_dv 68888 16.3 3.632 10.216 3.632 10.216
hybrid_alltoall_any 5155 16.4 0.349 1.521 7.253 9.856
wfi_extrapolate 11 7.9 0.001 0.001 8.436 8.436
calculate_dm_sparse 127 9.5 0.001 0.001 7.960 8.120
fft_wrap_pw1pw2 1281 11.7 0.019 0.025 7.525 7.602
grid_integrate_task_list 127 12.3 7.132 7.427 7.132 7.427
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.333 7.128
cp_fm_cholesky_decompose 22 10.9 7.026 7.122 7.026 7.122
density_rs2pw 127 9.7 0.005 0.006 6.680 7.043
fft_wrap_pw1pw2_140 519 12.2 0.246 0.254 6.526 6.598
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.245 6.257
mp_sum_l 7884 12.9 4.252 6.174 4.252 6.174
fft3d_ps 1281 13.7 2.741 2.913 5.991 6.056
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.297 5.517
qs_ot_get_orbitals 116 10.6 0.001 0.001 5.369 5.468
grid_collocate_task_list 127 9.7 4.965 5.310 4.965 5.310
mp_allgather_i34 2485 14.5 2.010 5.122 2.010 5.122
mp_alltoall_d11v 2401 14.1 4.391 4.832 4.391 4.832
calculate_first_density_matrix 1 7.0 0.000 0.000 4.674 4.679
potential_pw2rs 127 12.3 0.014 0.017 4.328 4.340
dbcsr_complete_redistribute 393 12.7 0.787 0.892 3.416 4.256
mp_sum_d 4452 12.1 2.700 4.055 2.700 4.055
jit_kernel_multiply 12 15.9 1.782 3.885 1.782 3.885
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=192.010000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.454545, yerr=2.425757
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 2.950886E+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 4015680 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1694.9
marketing flops 145.646636E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 987.787264E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1051232
MPI messages size (bytes):
total size 2.737039E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.603648E+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 284160 37245419520
131072 < size <= 4194304 665408 1004401590272
4194304 < size <= 16777216 66080 937889764224
16777216 < size 28896 757491302400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57897.
MP_Allreduce 11137 997.
MP_Sync 87
MP_Alltoall 1724 9394172.
MP_SendRecv 7998 75008.
MP_ISendRecv 7998 75008.
MP_Wait 21986
MP_ISend 11836 275177.
MP_IRecv 11836 275177.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.033 176.578 176.580
qs_mol_dyn_low 1 2.0 0.011 0.035 176.127 176.143
qs_forces 11 3.9 0.007 0.031 175.995 176.001
qs_energies 11 4.9 0.028 0.054 169.448 169.459
scf_env_do_scf 11 5.9 0.001 0.001 152.150 152.157
scf_env_do_scf_inner_loop 118 6.6 0.006 0.025 117.019 117.020
velocity_verlet 10 3.0 0.005 0.016 112.544 112.553
dbcsr_multiply_generic 2527 12.6 0.185 0.189 84.034 85.021
qs_scf_new_mos 118 7.6 0.001 0.001 80.052 80.425
qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.052 80.425
ot_scf_mini 118 9.6 0.004 0.004 75.766 76.187
multiply_cannon 2527 13.6 0.510 0.527 64.189 68.955
multiply_cannon_loop 2527 14.6 1.136 1.195 61.227 63.440
ot_mini 118 10.6 0.001 0.001 42.791 43.193
init_scf_loop 11 6.9 0.002 0.014 35.033 35.034
mp_waitall_1 171878 16.6 25.040 35.006 25.040 35.006
prepare_preconditioner 11 7.9 0.000 0.000 30.982 31.028
make_preconditioner 11 8.9 0.003 0.024 30.982 31.028
rebuild_ks_matrix 129 8.3 0.001 0.001 30.524 31.015
qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.019 30.524 31.014
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.426 29.937
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.574 28.027
multiply_cannon_multrec 20216 15.6 13.135 16.179 24.096 27.169
multiply_cannon_metrocomm3 20216 15.6 0.061 0.064 15.621 24.595
qs_ot_get_derivative 118 11.6 0.001 0.002 22.798 23.217
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.086 21.114
apply_single 129 13.6 0.001 0.001 20.086 21.114
ot_diis_step 118 11.6 0.018 0.018 19.877 19.877
qs_ot_get_p 129 10.4 0.002 0.002 18.171 18.674
make_m2s 5054 13.6 0.078 0.083 14.841 16.056
make_images 5054 14.6 1.149 1.236 14.604 15.808
multiply_cannon_sync_h2d 20216 15.6 13.683 15.466 13.683 15.466
cp_fm_cholesky_invert 11 10.9 14.220 14.229 14.220 14.229
qs_ot_p2m_diag 83 11.4 0.266 0.278 13.969 13.977
sum_up_and_integrate 129 10.3 0.002 0.003 13.689 13.717
integrate_v_rspace 129 11.3 0.004 0.005 13.628 13.651
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.095 13.129
calculate_rho_elec 129 8.7 0.133 0.147 13.095 13.128
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.917 12.919
init_scf_run 11 5.9 0.001 0.005 12.039 12.039
scf_env_initial_rho_setup 11 6.9 0.003 0.004 12.038 12.039
make_images_data 5054 15.6 0.062 0.072 8.985 10.612
dbcsr_mm_accdrv_process 41830 16.2 7.238 7.582 10.416 10.586
cp_fm_diag_elpa 83 13.4 0.000 0.000 9.766 9.787
cp_fm_diag_elpa_base 83 14.4 9.358 9.510 9.763 9.784
hybrid_alltoall_any 5240 16.5 0.453 2.065 7.764 9.751
multiply_cannon_metrocomm4 17689 15.6 0.067 0.076 3.545 9.684
mp_irecv_dv 50625 16.2 3.413 9.416 3.413 9.416
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 8.930 9.223
grid_integrate_task_list 129 12.3 7.374 7.782 7.374 7.782
fft_wrap_pw1pw2 1301 11.7 0.019 0.025 7.522 7.629
calculate_dm_sparse 129 9.5 0.001 0.001 7.388 7.479
cp_fm_upper_to_full 105 14.8 5.817 7.460 5.817 7.460
cp_fm_cholesky_decompose 22 10.9 7.316 7.406 7.316 7.406
wfi_extrapolate 11 7.9 0.002 0.006 7.367 7.370
fft_wrap_pw1pw2_140 527 12.2 0.285 0.293 6.647 6.777
density_rs2pw 129 9.7 0.006 0.014 6.399 6.763
dbcsr_complete_redistribute 395 12.7 1.160 1.194 4.770 6.550
fft3d_ps 1301 13.7 2.776 3.007 5.820 5.892
grid_collocate_task_list 129 9.7 5.197 5.689 5.197 5.689
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.539 5.552
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.626 5.402
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.621 5.302
mp_allgather_i34 2527 14.6 1.467 4.813 1.467 4.813
mp_alltoall_d11v 2423 14.1 4.359 4.783 4.359 4.783
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.614 4.760
calculate_first_density_matrix 1 7.0 0.006 0.031 4.471 4.475
mp_sum_l 8010 12.9 3.165 4.456 3.165 4.456
transfer_fm_to_dbcsr 11 9.9 0.017 0.022 2.534 4.296
potential_pw2rs 129 12.3 0.019 0.021 4.070 4.083
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.977 4.006
mp_alltoall_i22 718 14.1 2.102 3.977 2.102 3.977
qs_energies_init_hamiltonians 11 5.9 0.020 0.026 3.929 3.937
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 3.654 3.687
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.580000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=935.818182, yerr=13.663609
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 4.353791E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.152356E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379475120
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 58205.
MP_Allreduce 11082 1082.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.039 188.603 188.604
qs_mol_dyn_low 1 2.0 0.003 0.003 188.174 188.189
qs_forces 11 3.9 0.004 0.005 188.047 188.059
qs_energies 11 4.9 0.012 0.014 180.954 180.965
scf_env_do_scf 11 5.9 0.001 0.001 162.004 162.017
velocity_verlet 10 3.0 0.002 0.002 123.799 123.802
scf_env_do_scf_inner_loop 117 6.6 0.031 0.046 115.555 115.556
dbcsr_multiply_generic 2507 12.6 0.190 0.195 82.148 82.985
qs_scf_new_mos 117 7.6 0.001 0.001 79.896 80.248
qs_scf_loop_do_ot 117 8.6 0.001 0.001 79.895 80.247
ot_scf_mini 117 9.6 0.003 0.003 75.327 75.662
multiply_cannon 2507 13.6 0.554 0.580 57.696 60.613
multiply_cannon_loop 2507 14.6 1.830 1.906 54.121 56.183
init_scf_loop 11 6.9 0.000 0.000 46.326 46.327
ot_mini 117 10.6 0.001 0.001 42.641 42.987
prepare_preconditioner 11 7.9 0.000 0.000 42.247 42.268
make_preconditioner 11 8.9 0.000 0.000 42.247 42.268
make_full_inverse_cholesky 11 9.9 0.012 0.023 35.755 40.886
multiply_cannon_multrec 30084 15.6 13.580 18.672 28.456 33.226
rebuild_ks_matrix 128 8.3 0.001 0.001 29.214 29.534
qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.213 29.533
mp_waitall_1 147882 16.7 17.011 26.756 17.011 26.756
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.371 26.653
qs_ot_get_derivative 117 11.6 0.001 0.002 23.050 23.396
make_m2s 5014 13.6 0.092 0.098 20.100 21.077
make_images 5014 14.6 1.940 2.286 19.792 20.777
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.009 19.696
apply_single 128 13.6 0.001 0.001 19.009 19.696
ot_diis_step 117 11.6 0.017 0.018 19.463 19.464
qs_ot_get_p 128 10.4 0.016 0.019 18.863 19.204
cp_fm_upper_to_full 105 14.8 11.671 17.208 11.671 17.208
cp_fm_cholesky_invert 11 10.9 15.956 15.965 15.956 15.965
dbcsr_mm_accdrv_process 62264 16.2 10.064 11.147 14.443 14.980
multiply_cannon_metrocomm3 30084 15.6 0.050 0.053 6.427 14.922
qs_ot_p2m_diag 83 11.4 0.343 0.390 14.740 14.792
sum_up_and_integrate 128 10.3 0.002 0.003 13.615 13.643
integrate_v_rspace 128 11.3 0.003 0.004 13.556 13.585
cp_dbcsr_syevd 83 12.4 0.005 0.006 13.345 13.346
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.102 13.147
calculate_rho_elec 128 8.7 0.174 0.190 13.102 13.146
init_scf_run 11 5.9 0.000 0.002 13.033 13.034
scf_env_initial_rho_setup 11 6.9 0.001 0.001 13.033 13.034
dbcsr_complete_redistribute 395 12.7 1.491 1.640 9.229 13.025
make_images_data 5014 15.6 0.064 0.070 10.766 12.513
hybrid_alltoall_any 5200 16.5 0.526 2.204 9.693 11.730
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.881 11.705
multiply_cannon_sync_h2d 30084 15.6 10.556 11.278 10.556 11.278
transfer_fm_to_dbcsr 11 9.9 0.000 0.004 6.469 10.226
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.155 10.173
cp_fm_diag_elpa_base 83 14.4 9.188 9.516 10.149 10.165
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.678 9.917
mp_alltoall_i22 716 14.1 5.710 9.487 5.710 9.487
calculate_dm_sparse 128 9.5 0.001 0.001 8.162 8.251
grid_integrate_task_list 128 12.3 7.573 7.885 7.573 7.885
fft_wrap_pw1pw2 1291 11.7 0.019 0.024 7.654 7.725
wfi_extrapolate 11 7.9 0.001 0.001 7.695 7.695
cp_fm_cholesky_decompose 22 10.9 7.435 7.538 7.435 7.538
multiply_cannon_metrocomm4 25070 15.6 0.079 0.089 2.783 7.376
mp_irecv_dv 76098 16.2 2.630 7.105 2.630 7.105
fft_wrap_pw1pw2_140 523 12.2 0.323 0.333 6.781 6.858
density_rs2pw 128 9.7 0.005 0.005 6.148 6.540
fft3d_ps 1291 13.7 2.934 3.025 5.851 5.913
grid_collocate_task_list 128 9.7 5.286 5.665 5.286 5.665
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.590 5.654
mp_alltoall_d11v 2415 14.1 4.873 5.300 4.873 5.300
calculate_first_density_matrix 1 7.0 0.000 0.000 5.142 5.148
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.442 4.553
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.467 4.546
qs_energies_init_hamiltonians 11 5.9 0.006 0.014 4.407 4.408
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.261 4.293
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.231 4.286
potential_pw2rs 128 12.3 0.022 0.022 3.894 3.902
jit_kernel_multiply 10 15.7 1.607 3.815 1.607 3.815
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.604000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1088.545455, yerr=15.640063
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022121472 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 11444702699520 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 92.796573E+12 0.0% 0.0% 100.0%
flops max/rank 5.820059E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499744 0.0% 0.0% 100.0%
number of processed stacks 1944496 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3448.5
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 1.557103E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 238560
MPI messages size (bytes):
total size 1.321104E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.537828E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 112800 59139686400
4194304 < size <= 16777216 104112 545846722560
16777216 < size 20064 716108580288
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8852 52.
MP_Alltoall 9584 804353.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4007 58130.
MP_Allreduce 11095 1166.
MP_Sync 86
MP_Alltoall 1700 18828153.
MP_SendRecv 3810 122880.
MP_ISendRecv 3810 122880.
MP_Wait 16000
MP_ISend 10600 423612.
MP_IRecv 10600 423612.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.038 171.235 171.236
qs_mol_dyn_low 1 2.0 0.003 0.003 170.697 170.713
qs_forces 11 3.9 0.014 0.025 170.577 170.580
qs_energies 11 4.9 0.010 0.010 163.160 163.177
scf_env_do_scf 11 5.9 0.001 0.001 143.470 143.478
velocity_verlet 10 3.0 0.002 0.002 110.319 110.324
scf_env_do_scf_inner_loop 116 6.6 0.015 0.022 107.475 107.476
dbcsr_multiply_generic 2485 12.5 0.214 0.220 73.914 74.394
qs_scf_new_mos 116 7.6 0.001 0.001 71.486 71.638
qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.486 71.637
ot_scf_mini 116 9.6 0.003 0.004 67.123 67.295
multiply_cannon 2485 13.5 0.553 0.572 55.120 58.292
multiply_cannon_loop 2485 14.5 0.804 0.838 52.145 53.229
ot_mini 116 10.6 0.001 0.001 37.446 37.628
init_scf_loop 11 6.9 0.000 0.000 35.841 35.843
prepare_preconditioner 11 7.9 0.000 0.000 31.537 31.572
make_preconditioner 11 8.9 0.000 0.000 31.537 31.572
mp_waitall_1 124680 16.7 25.026 31.550 25.026 31.550
make_full_inverse_cholesky 11 9.9 0.017 0.027 29.373 29.635
rebuild_ks_matrix 127 8.3 0.001 0.001 28.951 29.122
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 28.950 29.122
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.391 26.551
multiply_cannon_multrec 9940 15.5 10.160 14.636 19.791 24.416
qs_ot_get_derivative 116 11.6 0.001 0.002 20.427 20.608
multiply_cannon_metrocomm3 9940 15.5 0.025 0.026 12.932 20.606
cp_fm_cholesky_invert 11 10.9 18.006 18.013 18.006 18.013
qs_ot_get_p 127 10.4 0.085 0.123 17.363 17.564
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.065 17.272
apply_single 127 13.6 0.001 0.001 17.064 17.272
ot_diis_step 116 11.6 0.020 0.020 16.948 16.948
make_m2s 4970 13.5 0.064 0.070 14.872 15.733
make_images 4970 14.5 2.135 2.560 14.566 15.432
sum_up_and_integrate 127 10.3 0.002 0.002 13.682 13.728
integrate_v_rspace 127 11.3 0.004 0.004 13.623 13.671
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.356 13.404
calculate_rho_elec 127 8.7 0.255 0.266 13.356 13.403
qs_ot_p2m_diag 82 11.4 0.489 0.495 13.256 13.273
init_scf_run 11 5.9 0.001 0.011 12.784 12.784
scf_env_initial_rho_setup 11 6.9 0.002 0.011 12.783 12.784
cp_dbcsr_syevd 82 12.4 0.005 0.005 12.102 12.102
multiply_cannon_sync_h2d 9940 15.5 10.575 11.016 10.575 11.016
dbcsr_mm_accdrv_process 20590 16.1 3.201 4.021 9.287 9.984
make_images_data 4970 15.5 0.054 0.065 8.609 9.826
hybrid_alltoall_any 5155 16.4 0.838 3.748 8.400 9.777
cp_fm_diag_elpa 82 13.4 0.000 0.000 9.252 9.264
cp_fm_diag_elpa_base 82 14.4 9.019 9.091 9.249 9.261
calculate_dm_sparse 127 9.5 0.001 0.001 8.067 8.155
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.944 8.069
fft_wrap_pw1pw2 1281 11.7 0.018 0.020 8.019 8.053
grid_integrate_task_list 127 12.3 7.723 8.036 7.723 8.036
cp_fm_cholesky_decompose 22 10.9 7.794 7.917 7.794 7.917
multiply_cannon_metrocomm1 9940 15.5 0.030 0.031 4.236 7.819
wfi_extrapolate 11 7.9 0.001 0.001 7.297 7.297
fft_wrap_pw1pw2_140 519 12.2 0.430 0.437 7.048 7.099
density_rs2pw 127 9.7 0.005 0.005 6.098 6.481
fft3d_ps 1281 13.7 3.092 3.211 6.010 6.035
grid_collocate_task_list 127 9.7 5.517 5.766 5.517 5.766
dbcsr_complete_redistribute 393 12.7 2.124 2.239 5.306 5.697
multiply_cannon_metrocomm4 7455 15.5 0.025 0.027 1.856 5.633
mp_irecv_dv 28618 15.9 1.816 5.536 1.816 5.536
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.340 5.351
calculate_first_density_matrix 1 7.0 0.000 0.000 5.265 5.268
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 5.245 5.255
mp_alltoall_d11v 2401 14.1 4.640 5.119 4.640 5.119
mp_allgather_i34 2485 14.5 1.185 4.682 1.185 4.682
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 4.392 4.406
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.169 4.229
jit_kernel_multiply 11 15.4 3.544 4.002 3.544 4.002
potential_pw2rs 127 12.3 0.026 0.027 3.912 3.919
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.593 3.895
copy_fm_to_dbcsr 208 11.6 0.002 0.002 3.503 3.825
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.642 3.718
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.605 3.641
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.401 3.532
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.458 3.471
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=171.236000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1458.909091, yerr=46.241372
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/20/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 11.606413E+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 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 3.029635E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342275E+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 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108638608
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4003 59121.
MP_Allreduce 11085 1504.
MP_Sync 86
MP_Alltoall 1700 36954383.
MP_SendRecv 1778 218624.
MP_ISendRecv 1778 218624.
MP_Wait 9728
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.035 0.063 291.433 291.433
qs_mol_dyn_low 1 2.0 0.003 0.003 290.617 290.635
qs_forces 11 3.9 0.004 0.005 290.517 290.520
qs_energies 11 4.9 0.002 0.002 281.747 281.751
scf_env_do_scf 11 5.9 0.001 0.001 256.958 256.965
velocity_verlet 10 3.0 0.003 0.005 208.802 208.810
scf_env_do_scf_inner_loop 116 6.6 0.032 0.036 131.755 131.757
init_scf_loop 11 6.9 0.000 0.000 124.928 124.932
prepare_preconditioner 11 7.9 0.000 0.000 120.037 120.065
make_preconditioner 11 8.9 0.000 0.000 120.037 120.065
make_full_inverse_cholesky 11 9.9 0.038 0.039 95.226 117.174
qs_scf_new_mos 116 7.6 0.001 0.001 89.532 89.637
qs_scf_loop_do_ot 116 8.6 0.001 0.001 89.531 89.637
dbcsr_multiply_generic 2485 12.5 0.234 0.243 84.531 85.306
ot_scf_mini 116 9.6 0.004 0.004 84.679 84.753
cp_fm_upper_to_full 104 14.8 53.139 76.951 53.139 76.951
multiply_cannon 2485 13.5 0.682 0.750 61.261 62.399
multiply_cannon_loop 2485 14.5 1.040 1.059 57.070 58.930
ot_mini 116 10.6 0.001 0.001 44.633 44.726
dbcsr_complete_redistribute 393 12.7 3.979 4.029 30.656 44.002
copy_fm_to_dbcsr 208 11.6 0.001 0.001 27.201 40.562
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 24.769 37.974
mp_alltoall_i22 712 14.1 22.554 36.114 22.554 36.114
rebuild_ks_matrix 127 8.3 0.001 0.001 33.471 33.599
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 33.471 33.599
mp_waitall_1 102768 16.8 28.447 33.551 28.447 33.551
cp_fm_cholesky_invert 11 10.9 33.109 33.115 33.109 33.115
qs_ks_update_qs_env 127 7.6 0.001 0.001 31.112 31.218
qs_ot_get_p 127 10.4 0.026 0.026 25.058 25.149
qs_ot_get_derivative 116 11.6 0.002 0.002 24.540 24.616
multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 19.193 21.068
qs_ot_p2m_diag 82 11.4 0.869 0.883 20.908 20.935
make_m2s 4970 13.5 0.073 0.076 18.546 20.223
multiply_cannon_multrec 9940 15.5 10.185 11.943 20.069 20.171
ot_diis_step 116 11.6 0.022 0.022 20.049 20.049
make_images 4970 14.5 3.037 3.230 18.068 19.749
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.308 19.611
apply_single 127 13.6 0.001 0.001 19.308 19.610
cp_dbcsr_syevd 82 12.4 0.006 0.006 19.141 19.142
cp_fm_diag_elpa 82 13.4 0.000 0.000 16.027 16.028
cp_fm_diag_elpa_base 82 14.4 11.641 13.248 16.023 16.023
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.582 15.595
calculate_rho_elec 127 8.7 0.478 0.480 15.581 15.594
sum_up_and_integrate 127 10.3 0.002 0.002 15.471 15.563
integrate_v_rspace 127 11.3 0.005 0.005 15.409 15.501
init_scf_run 11 5.9 0.000 0.001 14.491 14.491
scf_env_initial_rho_setup 11 6.9 0.001 0.002 14.491 14.491
multiply_cannon_sync_h2d 9940 15.5 14.200 14.215 14.200 14.215
hybrid_alltoall_any 5155 16.4 1.301 3.042 10.798 13.308
make_images_data 4970 15.5 0.061 0.066 10.546 12.932
dbcsr_mm_accdrv_process 20590 16.0 4.273 6.029 9.634 11.496
fft_wrap_pw1pw2 1281 11.7 0.021 0.021 9.815 9.821
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.602 9.662
calculate_dm_sparse 127 9.5 0.001 0.001 8.796 8.845
wfi_extrapolate 11 7.9 0.001 0.001 8.845 8.845
cp_fm_cholesky_decompose 22 10.9 8.793 8.812 8.793 8.812
fft_wrap_pw1pw2_140 519 12.2 0.817 0.819 8.704 8.717
grid_integrate_task_list 127 12.3 8.495 8.692 8.495 8.692
qs_energies_init_hamiltonians 11 5.9 0.017 0.019 8.158 8.161
fft3d_ps 1281 13.7 3.951 3.966 7.141 7.157
mp_alltoall_d11v 2401 14.1 6.695 6.846 6.695 6.846
density_rs2pw 127 9.7 0.005 0.005 6.714 6.764
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.457 6.487
grid_collocate_task_list 127 9.7 6.363 6.443 6.363 6.443
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.092 6.166
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=291.433000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2707.000000, yerr=161.289689
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 1.265504E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 458208
MPI messages size (bytes):
total size 3.456111E+12
min size 0.000000E+00
max size 18.735064E+06
average size 7.542668E+06
MPI breakdown and total messages size (bytes):
size <= 128 112896 0
128 < size <= 8192 0 0
8192 < size <= 32768 224 5687808
32768 < size <= 131072 10528 813356544
131072 < size <= 4194304 36422 76284728544
4194304 < size <= 16777216 294266 3312457683808
16777216 < size 3872 66548597808
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 255646.
MP_Allreduce 3139 6114.
MP_Sync 4
MP_Alltoall 54
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 0.047 0.087 85.569 85.571
qs_energies 1 2.0 0.000 0.000 84.785 84.793
ls_scf 1 3.0 0.000 0.000 83.562 83.571
dbcsr_multiply_generic 111 6.7 0.014 0.014 72.380 72.547
multiply_cannon 111 7.7 0.017 0.020 55.780 56.863
multiply_cannon_loop 111 8.7 0.228 0.250 52.415 53.754
ls_scf_main 1 4.0 0.000 0.000 52.269 52.269
density_matrix_trs4 2 5.0 0.002 0.003 46.679 46.757
ls_scf_init_scf 1 4.0 0.000 0.000 28.257 28.265
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.119 27.160
mp_waitall_1 11031 10.9 22.249 25.844 22.249 25.844
matrix_sqrt_Newton_Schulz 2 6.5 0.011 0.027 24.908 24.922
multiply_cannon_multrec 2664 9.7 8.160 8.996 15.559 17.385
multiply_cannon_sync_h2d 2664 9.7 13.653 15.778 13.653 15.778
make_m2s 222 7.7 0.008 0.011 13.044 13.509
make_images 222 8.7 0.099 0.108 13.022 13.489
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.625 12.260
make_images_data 222 9.7 0.004 0.005 7.616 8.169
dbcsr_mm_accdrv_process 4760 10.4 0.591 0.712 7.013 7.972
hybrid_alltoall_any 227 10.6 0.216 1.843 6.601 7.878
multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.355 7.869
dbcsr_mm_accdrv_process_sort 4760 11.4 6.222 7.106 6.222 7.106
calculate_norms 4752 9.8 5.531 6.277 5.531 6.277
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.036 5.180
mp_sum_l 887 5.1 3.040 4.405 3.040 4.405
make_images_sizes 222 9.7 0.000 0.000 0.668 3.713
mp_alltoall_i44 222 10.7 0.667 3.712 0.667 3.712
multiply_cannon_metrocomm4 2442 9.7 0.011 0.014 2.038 3.471
mp_irecv_dv 6231 10.9 2.022 3.447 2.022 3.447
arnoldi_extremal 4 6.8 0.000 0.000 3.271 3.303
arnoldi_normal_ev 4 7.8 0.023 0.029 3.271 3.303
build_subspace 16 8.4 0.009 0.012 3.147 3.149
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.236 3.135
ls_scf_post 1 4.0 0.000 0.000 3.037 3.044
ls_scf_store_result 1 5.0 0.000 0.000 2.858 2.897
dbcsr_special_finalize 555 9.7 0.005 0.006 2.402 2.748
dbcsr_merge_single_wm 555 10.7 0.460 0.583 2.393 2.739
make_images_pack 222 9.7 2.211 2.631 2.213 2.633
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.323 2.568
dbcsr_sort_data 658 11.4 2.193 2.489 2.193 2.489
dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.462 2.071 2.464
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.332 2.430
buffer_matrices_ensure_size 222 8.7 1.751 2.108 1.751 2.108
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.808 1.810
rebuild_ks_matrix 3 7.3 0.000 0.000 1.799 1.800
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.799 1.800
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.571000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1136.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 2.168136E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.068 0.279 91.025 91.028
qs_energies 1 2.0 0.000 0.000 89.594 89.614
ls_scf 1 3.0 0.000 0.000 88.041 88.045
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.133 74.420
multiply_cannon 111 7.7 0.027 0.040 52.484 57.470
ls_scf_main 1 4.0 0.000 0.000 54.449 54.453
multiply_cannon_loop 111 8.7 0.135 0.145 49.695 53.240
density_matrix_trs4 2 5.0 0.002 0.003 48.756 48.981
mp_waitall_1 9105 10.9 20.504 29.936 20.504 29.936
ls_scf_init_scf 1 4.0 0.000 0.000 29.871 29.873
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.667 28.774
multiply_cannon_multrec 1332 9.7 13.338 16.572 22.632 26.694
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.012 26.285 26.300
multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.299 21.658
make_m2s 222 7.7 0.006 0.007 15.070 15.579
make_images 222 8.7 1.370 1.699 15.039 15.549
dbcsr_mm_accdrv_process 4041 10.4 0.340 0.525 8.890 10.442
dbcsr_mm_accdrv_process_sort 4041 11.4 8.407 9.919 8.407 9.919
hybrid_alltoall_any 227 10.6 0.543 2.540 8.066 9.620
make_images_data 222 9.7 0.004 0.004 8.715 9.555
mp_sum_l 887 5.1 5.333 8.388 5.333 8.388
multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.194 7.641
mp_irecv_dv 3311 11.0 3.173 7.610 3.173 7.610
calculate_norms 2376 9.8 6.062 6.742 6.062 6.742
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.848 6.473
multiply_cannon_sync_h2d 1332 9.7 4.881 6.187 4.881 6.187
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.928 5.120
arnoldi_extremal 4 6.8 0.000 0.000 4.618 4.639
arnoldi_normal_ev 4 7.8 0.001 0.004 4.618 4.639
build_subspace 16 8.4 0.014 0.020 4.367 4.370
ls_scf_post 1 4.0 0.000 0.000 3.721 3.727
ls_scf_store_result 1 5.0 0.000 0.000 3.413 3.546
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.133 3.362
dbcsr_matrix_vector_mult_local 304 10.0 2.744 3.225 2.746 3.227
mp_allgather_i34 111 8.7 0.784 3.006 0.784 3.006
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.603 2.678
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.136 2.528
dbcsr_data_new 4174 10.1 2.113 2.405 2.113 2.405
make_images_pack 222 9.7 1.819 2.124 1.822 2.126
dbcsr_sort_data 436 11.2 1.837 2.122 1.837 2.122
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.890 1.892
rebuild_ks_matrix 3 7.3 0.000 0.000 1.877 1.879
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.877 1.879
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.028000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1796.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 2.944709E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 46176
MPI messages size (bytes):
total size 1.924064E+12
min size 0.000000E+00
max size 108.059888E+06
average size 41.668048E+06
MPI breakdown and total messages size (bytes):
size <= 128 9984 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 3328 1170063360
4194304 < size <= 16777216 1870 19378539600
16777216 < size 30994 1903514987232
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265448.
MP_Allreduce 3138 10896.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_SendRecv 93 57600.
MP_ISendRecv 93 57600.
MP_Wait 639
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.044 93.457 93.458
qs_energies 1 2.0 0.000 0.000 92.142 92.147
ls_scf 1 3.0 0.000 0.000 90.664 90.683
dbcsr_multiply_generic 111 6.7 0.016 0.018 75.394 75.725
ls_scf_main 1 4.0 0.000 0.000 56.340 56.344
multiply_cannon 111 7.7 0.029 0.078 52.029 55.721
multiply_cannon_loop 111 8.7 0.116 0.129 49.270 53.498
density_matrix_trs4 2 5.0 0.002 0.003 50.457 50.626
mp_waitall_1 7281 11.0 23.550 33.603 23.550 33.603
ls_scf_init_scf 1 4.0 0.000 0.000 30.654 30.676
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.443 29.561
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.040 27.053
multiply_cannon_multrec 888 9.7 12.663 15.353 21.250 24.720
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.916 23.451
make_m2s 222 7.7 0.006 0.007 16.454 17.197
make_images 222 8.7 1.586 1.850 16.416 17.157
make_images_data 222 9.7 0.004 0.004 9.498 10.693
hybrid_alltoall_any 227 10.6 0.639 2.943 9.045 10.346
dbcsr_mm_accdrv_process 3754 10.4 0.316 0.490 8.102 9.343
dbcsr_mm_accdrv_process_sort 3754 11.4 7.668 8.852 7.668 8.852
mp_sum_l 887 5.1 5.249 8.401 5.249 8.401
multiply_cannon_sync_h2d 888 9.7 5.967 7.446 5.967 7.446
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.466 7.315
mp_irecv_dv 2335 11.1 2.449 7.253 2.449 7.253
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.779 7.186
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.054 6.726
arnoldi_extremal 4 6.8 0.000 0.000 5.092 5.108
arnoldi_normal_ev 4 7.8 0.001 0.005 5.092 5.108
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.726 4.952
calculate_norms 1584 9.8 4.415 4.838 4.415 4.838
build_subspace 16 8.4 0.014 0.020 4.789 4.794
mp_allgather_i34 111 8.7 0.878 3.809 0.878 3.809
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.423 3.758
ls_scf_post 1 4.0 0.000 0.000 3.670 3.676
dbcsr_matrix_vector_mult_local 304 10.0 3.019 3.599 3.021 3.601
ls_scf_store_result 1 5.0 0.000 0.000 3.424 3.493
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.849 2.970
dbcsr_data_new 4116 9.9 2.116 2.477 2.116 2.477
make_images_sizes 222 9.7 0.000 0.000 1.124 2.356
mp_alltoall_i44 222 10.7 1.124 2.355 1.124 2.355
dbcsr_sort_data 325 11.1 1.875 2.115 1.875 2.115
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.917 1.919
rebuild_ks_matrix 3 7.3 0.000 0.000 1.898 1.901
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 1.898 1.901
make_images_pack 222 9.7 1.622 1.880 1.625 1.883
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.458000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2302.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 3.354931E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 50616
MPI messages size (bytes):
total size 1.536549E+12
min size 0.000000E+00
max size 72.286792E+06
average size 30.356986E+06
MPI breakdown and total messages size (bytes):
size <= 128 10368 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 1056 104411904
131072 < size <= 4194304 3168 831638784
4194304 < size <= 16777216 3103 33613273640
16777216 < size 32921 1501999894888
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 13030.
MP_Sync 4
MP_Alltoall 47 30278988.
MP_SendRecv 69 86400.
MP_ISendRecv 69 86400.
MP_Wait 531
MP_ISend 378 823502.
MP_IRecv 378 823753.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.081 0.083 97.126 97.126
qs_energies 1 2.0 0.000 0.000 96.299 96.309
ls_scf 1 3.0 0.000 0.000 94.593 94.601
dbcsr_multiply_generic 111 6.7 0.017 0.017 78.305 78.535
ls_scf_main 1 4.0 0.000 0.000 58.761 58.763
multiply_cannon 111 7.7 0.039 0.098 51.649 55.621
density_matrix_trs4 2 5.0 0.002 0.003 52.659 52.800
multiply_cannon_loop 111 8.7 0.151 0.168 46.652 49.425
ls_scf_init_scf 1 4.0 0.000 0.000 32.631 32.634
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.415 31.508
mp_waitall_1 6369 11.0 22.700 30.160 22.700 30.160
matrix_sqrt_Newton_Schulz 2 6.5 0.004 0.011 28.883 28.894
multiply_cannon_multrec 1332 9.7 14.185 17.115 22.115 25.574
make_m2s 222 7.7 0.007 0.008 21.100 22.488
make_images 222 8.7 3.141 3.609 21.050 22.440
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.254 16.844
make_images_data 222 9.7 0.004 0.004 11.797 13.413
hybrid_alltoall_any 227 10.6 0.796 3.766 11.209 12.879
dbcsr_mm_accdrv_process 3641 10.4 0.305 0.490 7.558 9.089
dbcsr_mm_accdrv_process_sort 3641 11.4 7.115 8.593 7.115 8.593
mp_sum_l 887 5.1 3.971 6.888 3.971 6.888
multiply_cannon_sync_h2d 1332 9.7 5.400 6.026 5.400 6.026
multiply_cannon_metrocomm4 1110 9.7 0.005 0.006 2.090 5.967
mp_irecv_dv 3229 10.9 2.065 5.893 2.065 5.893
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.037 5.414
arnoldi_extremal 4 6.8 0.000 0.000 5.177 5.194
arnoldi_normal_ev 4 7.8 0.004 0.009 5.177 5.194
build_subspace 16 8.4 0.014 0.020 4.839 4.846
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.480 4.690
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.508 4.671
calculate_norms 2376 9.8 4.214 4.589 4.214 4.589
mp_allgather_i34 111 8.7 2.117 4.388 2.117 4.388
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.576 3.871
dbcsr_matrix_vector_mult_local 304 10.0 3.191 3.691 3.193 3.693
dbcsr_sort_data 658 11.4 3.046 3.464 3.046 3.464
ls_scf_post 1 4.0 0.000 0.000 3.201 3.211
dbcsr_special_finalize 555 9.7 0.006 0.007 2.789 3.192
dbcsr_merge_single_wm 555 10.7 0.532 0.659 2.780 3.184
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.003 3.081
ls_scf_store_result 1 5.0 0.000 0.000 2.963 3.005
dbcsr_data_release 10477 10.7 1.591 2.443 1.591 2.443
dbcsr_finalize 304 7.8 0.049 0.061 1.802 2.028
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.126000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2806.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 4.800373E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 10656
MPI messages size (bytes):
total size 1.149035E+12
min size 0.000000E+00
max size 203.538048E+06
average size 107.829832E+06
MPI breakdown and total messages size (bytes):
size <= 128 2304 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 768 702038016
4194304 < size <= 16777216 0 0
16777216 < size 7584 1148332810224
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 2 12.
MP_Allreduce 705 128.
MP_Alltoall 310 12920694.
MP_ISend 1776 40180424.
MP_IRecv 1776 40465030.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265536.
MP_Allreduce 3129 15263.
MP_Sync 4
MP_Alltoall 47 46208988.
MP_SendRecv 45 115200.
MP_ISendRecv 45 115200.
MP_Wait 528
MP_ISend 420 924980.
MP_IRecv 420 924528.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.083 0.088 93.111 93.112
qs_energies 1 2.0 0.000 0.000 92.048 92.054
ls_scf 1 3.0 0.000 0.000 90.050 90.056
dbcsr_multiply_generic 111 6.7 0.017 0.019 71.586 71.827
ls_scf_main 1 4.0 0.000 0.000 57.242 57.243
multiply_cannon 111 7.7 0.091 0.127 52.946 55.937
multiply_cannon_loop 111 8.7 0.088 0.093 50.332 52.199
density_matrix_trs4 2 5.0 0.002 0.003 50.305 50.370
ls_scf_init_scf 1 4.0 0.000 0.000 29.399 29.404
mp_waitall_1 5436 11.0 25.026 29.200 25.026 29.200
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.161 28.206
matrix_sqrt_Newton_Schulz 2 6.5 0.010 0.020 26.065 26.078
multiply_cannon_multrec 444 9.7 13.680 16.213 20.764 21.959
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.857 16.354
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.496 15.370
make_m2s 222 7.7 0.005 0.005 13.710 14.680
make_images 222 8.7 2.038 2.480 13.642 14.612
hybrid_alltoall_any 227 10.6 0.801 3.813 8.290 9.972
make_images_data 222 9.7 0.003 0.004 8.489 9.809
multiply_cannon_sync_h2d 444 9.7 6.716 8.354 6.716 8.354
dbcsr_mm_accdrv_process 3003 10.4 0.340 0.397 6.776 7.960
dbcsr_mm_accdrv_process_sort 3003 11.4 6.414 7.563 6.414 7.563
arnoldi_extremal 4 6.8 0.000 0.000 5.911 5.920
arnoldi_normal_ev 4 7.8 0.056 0.072 5.911 5.920
build_subspace 16 8.4 0.015 0.019 5.440 5.450
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.436 4.684
mp_sum_l 887 5.1 2.919 4.512 2.919 4.512
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.183 4.390
dbcsr_matrix_vector_mult_local 304 10.0 3.706 4.185 3.708 4.187
mp_allgather_i34 111 8.7 1.191 3.835 1.191 3.835
calculate_norms 792 9.8 3.607 3.728 3.607 3.728
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.547 3.696
mp_irecv_dv 1241 11.2 1.532 3.649 1.532 3.649
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.471 3.544
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.063 3.532
ls_scf_post 1 4.0 0.000 0.000 3.410 3.415
make_images_sizes 222 9.7 0.000 0.000 0.836 3.329
mp_alltoall_i44 222 10.7 0.836 3.329 0.836 3.329
ls_scf_store_result 1 5.0 0.000 0.000 3.201 3.235
dbcsr_finalize 304 7.8 0.062 0.076 2.207 2.323
dbcsr_data_new 4608 9.7 1.784 2.319 1.784 2.319
dbcsr_merge_all 275 8.9 0.481 0.526 2.064 2.159
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.035 2.036
rebuild_ks_matrix 3 7.3 0.000 0.000 2.002 2.003
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.002 2.003
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 1.983 1.983
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=93.112000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3751.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_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 8.999743E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 4440
MPI messages size (bytes):
total size 770.525954E+09
min size 0.000000E+00
max size 399.069120E+06
average size 173.541888E+06
MPI breakdown and total messages size (bytes):
size <= 128 640 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 640 468025344
4194304 < size <= 16777216 0 0
16777216 < size 3160 770057961712
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 284089.
MP_Allreduce 3123 21388.
MP_Sync 4
MP_Alltoall 47 88727262.
MP_SendRecv 42 732600.
MP_ISendRecv 42 732600.
MP_Wait 267
MP_ISend 180 3337386.
MP_IRecv 180 3339494.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.132 0.134 106.764 106.765
qs_energies 1 2.0 0.000 0.000 105.047 105.057
ls_scf 1 3.0 0.000 0.000 102.111 102.121
dbcsr_multiply_generic 111 6.7 0.024 0.026 76.177 76.329
ls_scf_main 1 4.0 0.000 0.000 63.304 63.304
density_matrix_trs4 2 5.0 0.002 0.003 54.522 54.583
multiply_cannon 111 7.7 0.120 0.250 48.657 50.513
multiply_cannon_loop 111 8.7 0.098 0.099 45.662 47.455
ls_scf_init_scf 1 4.0 0.000 0.000 35.044 35.045
ls_scf_init_matrix_S 1 5.0 0.000 0.000 33.631 33.655
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 30.935 30.941
mp_waitall_1 4527 11.1 21.537 25.344 21.537 25.344
make_m2s 222 7.7 0.005 0.005 22.329 23.427
make_images 222 8.7 3.569 3.859 22.222 23.318
multiply_cannon_multrec 444 9.7 17.860 18.424 22.497 23.103
hybrid_alltoall_any 227 10.6 1.650 3.608 12.560 15.267
make_images_data 222 9.7 0.003 0.004 12.731 14.872
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.219 10.579
multiply_cannon_sync_h2d 444 9.7 8.782 8.836 8.782 8.836
arnoldi_extremal 4 6.8 0.000 0.000 7.396 7.401
arnoldi_normal_ev 4 7.8 0.003 0.009 7.396 7.400
build_subspace 16 8.4 0.026 0.037 6.855 6.867
dbcsr_matrix_vector_mult 304 9.0 0.017 0.034 5.501 5.658
dbcsr_matrix_vector_mult_local 304 10.0 5.058 5.375 5.061 5.378
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.855 5.113
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.908 5.005
dbcsr_mm_accdrv_process 1814 10.4 0.267 0.350 4.462 4.583
dbcsr_mm_accdrv_process_sort 1814 11.4 4.126 4.249 4.126 4.249
ls_scf_post 1 4.0 0.000 0.000 3.763 3.774
mp_sum_l 887 5.1 2.813 3.661 2.813 3.661
make_images_sizes 222 9.7 0.000 0.000 1.469 3.564
mp_alltoall_i44 222 10.7 1.468 3.564 1.468 3.564
mp_allgather_i34 111 8.7 1.116 3.542 1.116 3.542
ls_scf_store_result 1 5.0 0.000 0.000 3.485 3.521
calculate_norms 792 9.8 3.239 3.307 3.239 3.307
dbcsr_finalize 304 7.8 0.082 0.089 3.076 3.152
dbcsr_merge_all 275 8.9 0.883 0.918 2.860 2.932
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.905 2.905
dbcsr_complete_redistribute 5 7.6 1.425 1.468 2.743 2.853
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.209 2.669
matrix_ls_to_qs 2 6.0 0.000 0.000 2.396 2.525
dbcsr_sort_data 325 11.1 2.438 2.483 2.438 2.483
compute_matrix_preconditioner 1 6.0 0.002 0.002 2.473 2.479
dbcsr_data_new 6591 9.6 1.876 2.372 1.876 2.372
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.280 2.282
dbcsr_new_transposed 4 7.5 0.244 0.255 2.259 2.270
rebuild_ks_matrix 3 7.3 0.000 0.000 2.215 2.216
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.215 2.216
dbcsr_frobenius_norm 74 6.6 2.054 2.124 2.183 2.214
dbcsr_add_d 103 6.2 0.000 0.000 2.125 2.200
dbcsr_add_anytype 103 7.2 0.859 0.890 2.124 2.199
dbcsr_data_release 12724 10.6 1.982 2.197 1.982 2.197
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.765000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7142.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8_performance_tests/27/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0%
flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0%
flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0%
flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0%
flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0%
flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0%
flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0%
flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0%
flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0%
flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0%
flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0%
flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0%
flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 383.054662E+12 0.0% 0.0% 100.0%
flops max/rank 733.641090E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 26899403712 0.0% 0.0% 100.0%
number of processed stacks 118860288 0.0% 0.0% 100.0%
average stack size 0.0 0.0 226.3
marketing flops 780.439111E+12
-------------------------------------------------------------------------------
# multiplications 1445
max memory usage/rank 590.053376E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 102097920
MPI messages size (bytes):
total size 37.227590E+12
min size 0.000000E+00
max size 4.551360E+06
average size 364.626312E+03
MPI breakdown and total messages size (bytes):
size <= 128 731472 0
128 < size <= 8192 11922720 97670922240
8192 < size <= 32768 24718992 614677610496
32768 < size <= 131072 20000256 1970081366016
131072 < size <= 4194304 42515668 24886801223040
4194304 < size <= 16777216 2208812 9656099886720
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4640 78072.
MP_Allreduce 13232 2081.
MP_Sync 1064
MP_Alltoall 2588 4222701.
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 0.071 0.206 232.907 232.909
qs_mol_dyn_low 1 2.0 0.013 0.123 231.301 231.324
qs_forces 5 3.8 0.004 0.012 231.216 231.227
qs_energies 5 4.8 0.007 0.011 228.123 228.154
scf_env_do_scf 5 5.8 0.000 0.002 212.468 212.470
scf_env_do_scf_inner_loop 105 6.6 0.002 0.006 184.733 184.734
qs_scf_new_mos 105 7.6 0.000 0.001 143.554 143.715
qs_scf_loop_do_ot 105 8.6 0.001 0.001 143.553 143.714
dbcsr_multiply_generic 1445 12.2 0.129 0.137 134.551 134.908
ot_scf_mini 105 9.6 0.003 0.004 133.712 133.872
multiply_cannon 1445 13.2 0.275 0.285 115.283 117.160
multiply_cannon_loop 1445 14.2 2.851 2.997 113.481 114.727
velocity_verlet 4 3.0 0.001 0.007 106.383 106.384
ot_mini 105 10.6 0.001 0.002 60.303 60.436
multiply_cannon_multrec 69360 15.2 29.775 34.558 41.211 45.957
qs_ot_get_p 112 10.4 0.001 0.001 43.401 43.723
mp_waitall_1 488190 16.1 35.164 42.026 35.164 42.026
qs_ot_get_derivative 55 11.6 0.001 0.001 38.575 38.727
multiply_cannon_sync_h2d 69360 15.2 29.192 33.521 29.192 33.521
multiply_cannon_metrocomm3 69360 15.2 0.203 0.215 25.700 32.445
qs_ot_p2m_diag 40 11.0 0.020 0.031 32.303 32.376
rebuild_ks_matrix 110 8.4 0.000 0.000 29.866 30.018
qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.017 29.865 30.017
cp_dbcsr_syevd 40 12.0 0.002 0.004 28.925 28.927
init_scf_loop 7 6.6 0.000 0.005 27.691 27.692
qs_ks_update_qs_env 112 7.6 0.001 0.001 27.377 27.509
cp_fm_syevd 40 13.0 0.000 0.002 23.390 23.522
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.098 23.343
apply_single 62 13.6 0.000 0.000 23.098 23.343
prepare_preconditioner 7 7.6 0.000 0.000 22.604 22.636
make_preconditioner 7 8.6 0.000 0.007 22.604 22.636
ot_new_cg_direction 55 11.6 0.001 0.001 21.060 21.061
cp_fm_redistribute_end 40 14.0 9.276 18.499 9.282 18.501
cp_fm_syevd_base 40 14.0 9.209 18.432 9.209 18.432
qs_rho_update_rho_low 110 7.6 0.001 0.001 17.354 17.743
calculate_rho_elec 110 8.6 0.029 0.035 17.353 17.742
make_full_inverse_cholesky 7 9.6 0.000 0.001 14.914 14.977
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.797 14.969
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.779 13.890
mp_sum_l 4764 12.2 12.220 13.030 12.220 13.030
calculate_dm_sparse 110 9.5 0.000 0.001 12.806 12.985
init_scf_run 5 5.8 0.000 0.003 12.901 12.902
scf_env_initial_rho_setup 5 6.8 0.001 0.003 12.901 12.902
fft_wrap_pw1pw2 1425 12.5 0.019 0.027 12.072 12.385
dbcsr_mm_accdrv_process 154766 15.8 6.259 6.456 11.302 12.286
density_rs2pw 110 9.6 0.004 0.009 11.436 11.886
fft_wrap_pw1pw2_240 915 14.0 0.196 0.225 10.657 10.841
qs_vxc_create 110 10.4 0.002 0.003 10.752 10.776
qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.396 10.466
cp_fm_cholesky_invert 7 10.6 10.278 10.288 10.278 10.288
check_diag 80 13.5 8.683 8.935 9.873 10.009
fft3d_pb 915 15.0 2.230 2.430 9.652 9.820
multiply_cannon_metrocomm1 69360 15.2 0.095 0.101 4.818 8.835
sum_up_and_integrate 60 10.3 0.001 0.003 8.745 8.755
integrate_v_rspace 60 11.3 0.002 0.003 8.727 8.738
transfer_rs2pw 445 10.6 0.008 0.009 8.091 8.560
calculate_first_density_matrix 1 7.0 0.000 0.012 8.013 8.027
xc_rho_set_and_dset_create 110 12.4 0.071 0.077 7.507 7.749
acc_transpose_blocks 69360 15.2 0.348 0.368 6.634 7.495
make_full_single_inverse 7 9.6 0.001 0.005 7.387 7.419
xc_vxc_pw_create 60 11.3 0.036 0.040 7.288 7.317
make_m2s 2890 13.2 0.078 0.088 6.648 7.259
make_images 2890 14.2 0.239 0.259 6.540 7.150
mp_alltoall_z22v 2340 16.7 6.888 7.091 6.888 7.091
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.987 7.003
xc_pw_derive 510 13.4 0.005 0.006 6.563 6.637
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.514 6.564
mp_waitany 7680 13.5 4.497 5.013 4.497 5.013
potential_pw2rs 60 12.3 0.002 0.003 4.852 4.891
multiply_cannon_metrocomm4 67915 15.2 0.180 0.197 2.003 4.791
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=232.909000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=559.600000, yerr=3.322650
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 5417965e490c4f1d24a8566dbeb5fce0f3c2e8f8
Summary: empty
Status: OK