=== This is the CP2K Performance-Test ===
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GIT Revision: 5f6c7e94cf466f5c887cb267571013f7bc5f1114
################# 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,
# SPFFT 1.0.6, SPLA 1.5.5
#
# 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: 09.03.2024
#
# \
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 --with-spfft --with-spla; \
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=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
#USE_DEEPMD := 2.2.7
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
#USE_SIRIUS := 7.5.2
USE_SPFFT := 1.0.6
USE_SPGLIB := 1.16.2
USE_SPLA := 1.5.5
# Only needed for SIRIUS
#LIBVDWXC_VER := 0.4.0
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_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
ifeq ($(USE_ACC), yes)
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_SPFFT),)
USE_SPFFT := $(strip $(USE_SPFFT))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
ifeq ($(USE_ACC), yes)
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
endif
CFLAGS += -I$(SPFFT_INC)
DFLAGS += -D__SPFFT
LIBS += $(SPFFT_LIB)/libspfft.a
endif
ifneq ($(USE_SPLA),)
USE_SPLA := $(strip $(USE_SPLA))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib/cuda
else
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
endif
CFLAGS += -I$(SPLA_INC)
DFLAGS += -D__SPLA
LIBS += $(SPLA_LIB)/libspla.a
endif
ifneq ($(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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/01
job id: 52201882
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/02
job id: 52201883
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/03
job id: 52201884
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/04
job id: 52201885
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/05
job id: 52201886
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/06
job id: 52201887
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/07
job id: 52201888
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/08
job id: 52201889
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/09
job id: 52201890
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/10
job id: 52201891
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/11
job id: 52201892
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/12
job id: 52201893
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/13
job id: 52201894
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/14
job id: 52201895
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/15
job id: 52201896
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/16
job id: 52201897
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/17
job id: 52201898
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/18
job id: 52201899
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/19
job id: 52201900
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/20
job id: 52201901
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/21
job id: 52201902
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/22
job id: 52201903
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/23
job id: 52201904
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/24
job id: 52201905
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/25
job id: 52201906
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/26
job id: 52201907
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/27
job id: 52201908
--- 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 0.018 0.034 127.963 127.964
farming_run 1 2.0 127.348 127.349 127.931 127.934
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.549681E+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 822089.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.028 110.013 110.014
qs_energies 1 2.0 0.001 0.001 109.823 109.824
mp2_main 1 3.0 0.000 0.000 108.008 108.010
mp2_gpw_main 1 4.0 0.029 0.039 107.115 107.116
mp2_ri_gpw_compute_in 1 5.0 0.174 0.176 88.409 88.623
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 57.157 57.372
mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.173 43.596 48.568
get_2c_integrals 1 6.0 0.008 0.009 30.834 31.075
integrate_v_rspace 273 8.0 0.442 0.458 25.543 30.129
fft_wrap_pw1pw2 5465 10.4 0.067 0.073 28.013 28.639
grid_integrate_task_list 273 9.0 20.789 26.325 20.789 26.325
fft_wrap_pw1pw2_100 2178 11.4 1.321 1.448 25.450 26.113
compute_2c_integrals 1 7.0 0.002 0.002 21.434 21.435
compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 20.806 21.165
mp2_eri_2c_integrate_gpw 1 9.0 2.406 2.465 20.805 21.161
rpa_ri_compute_en 1 5.0 0.019 0.020 18.585 18.724
fft3d_s 5443 12.4 16.839 17.410 16.859 17.430
ao_to_mo_and_store_B_mult_1 272 7.0 10.767 15.303 10.767 15.303
calculate_wavefunction 272 8.0 5.267 5.411 12.731 13.662
calc_potential_gpw 544 9.5 0.004 0.004 10.866 11.595
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 9.770 10.512
rpa_num_int 1 6.0 0.000 0.001 10.440 10.441
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.429 10.432
potential_pw2rs 545 10.0 0.106 0.108 8.434 10.290
cp_fm_cholesky_decompose 12 8.2 9.543 9.789 9.543 9.789
calc_mat_Q 8 8.0 0.000 0.000 9.429 9.506
contract_S_to_Q 8 9.0 0.000 0.000 8.852 8.930
cholesky_decomp 1 7.0 0.000 0.000 8.588 8.832
collocate_single_gaussian 272 10.0 0.039 0.041 7.825 8.599
parallel_gemm_fm 14 9.1 0.000 0.000 8.466 8.569
parallel_gemm_fm_cosma 14 10.1 8.466 8.569 8.466 8.569
create_integ_mat 1 6.0 0.023 0.028 7.840 7.840
array2fm 1 7.0 0.000 0.000 6.802 7.249
pw_poisson_solve 545 10.5 0.010 0.010 4.641 4.875
pw_scatter_s 2720 12.7 4.487 4.853 4.487 4.853
pw_gather_s 2722 12.2 3.887 4.837 3.887 4.837
pw_poisson_set 548 11.5 0.017 0.019 3.330 3.502
array2fm_buffer_send 1 8.0 2.970 3.194 2.970 3.194
pw_copy 4911 11.6 2.609 2.699 2.609 2.699
ao_to_mo_and_store_B_E_Ex_1 272 7.0 1.083 1.232 2.029 2.234
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.113499, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2817.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 0.023 0.038 426.265 426.266
farming_run 1 2.0 425.469 425.473 426.230 426.233
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788822 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.278202E+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 713945.
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
MP_SendRecv 2876 2171443.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.030 222.846 222.846
qs_energies 1 2.0 0.003 0.023 222.607 222.614
scf_env_do_scf 1 3.0 0.000 0.000 114.895 114.895
qs_ks_update_qs_env 5 5.0 0.000 0.000 113.985 113.992
rebuild_ks_matrix 4 6.0 0.000 0.000 113.984 113.991
qs_ks_build_kohn_sham_matrix 4 7.0 0.055 0.062 113.984 113.991
hfx_ks_matrix 4 8.0 0.001 0.001 113.618 113.622
integrate_four_center 4 9.0 0.153 0.467 113.618 113.621
mp2_main 1 3.0 0.000 0.000 107.421 107.431
mp2_gpw_main 1 4.0 0.048 0.074 106.531 106.544
integrate_four_center_main 4 10.0 0.124 0.519 102.017 104.959
integrate_four_center_bin 269 11.0 101.892 104.764 101.892 104.764
init_scf_loop 1 4.0 0.000 0.000 96.990 96.990
mp2_ri_gpw_compute_in 1 5.0 0.066 0.078 79.798 80.909
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 56.767 57.875
mp2_eri_3c_integrate_gpw 91 7.0 0.147 0.163 44.642 49.535
integrate_v_rspace 95 8.0 0.398 0.565 28.334 33.063
fft_wrap_pw1pw2 1868 10.4 0.029 0.036 30.459 31.079
mp2_ri_gpw_compute_en 1 5.0 0.054 0.063 26.581 28.804
fft_wrap_pw1pw2_100 730 11.4 0.646 0.749 28.145 28.782
grid_integrate_task_list 95 9.0 23.617 28.545 23.617 28.545
ao_to_mo_and_store_B_mult_1 91 7.0 10.448 27.694 10.448 27.694
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.849 1.909 24.822 24.832
get_2c_integrals 1 6.0 0.000 0.000 22.939 22.968
compute_2c_integrals 1 7.0 0.002 0.003 22.107 22.115
compute_2c_integrals_loop_lm 1 8.0 0.001 0.002 21.758 21.955
mp2_eri_2c_integrate_gpw 1 9.0 1.735 1.837 21.757 21.954
fft3d_s 1823 12.4 19.198 20.230 19.212 20.243
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.903 17.903
calc_potential_gpw 182 9.5 0.002 0.002 12.414 13.232
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.762 11.346
calculate_wavefunction 91 8.0 1.978 2.029 9.992 10.797
potential_pw2rs 186 10.0 0.033 0.035 9.067 10.551
mp2_ri_gpw_compute_en_expansio 172 7.0 0.553 0.578 8.759 9.219
collocate_single_gaussian 91 10.0 0.018 0.025 8.277 8.878
local_gemm 172 8.0 8.205 8.659 8.205 8.659
mp2_ri_gpw_compute_en_comm 22 7.0 0.500 0.520 7.832 8.152
mp_sync 37 10.5 3.579 7.037 3.579 7.037
integrate_four_center_load 4 10.0 0.000 0.000 6.756 6.760
hfx_load_balance 1 11.0 0.000 0.000 6.756 6.760
mp2_ri_gpw_compute_en_ener 172 7.0 6.337 6.400 6.337 6.400
mp_sendrecv_dm3 2068 8.0 5.868 6.221 5.868 6.221
pw_poisson_solve 186 10.4 0.005 0.006 5.633 6.185
pw_gather_s 912 12.2 4.775 5.460 4.775 5.460
pw_scatter_s 910 12.7 4.085 4.781 4.085 4.781
pw_poisson_set 189 11.4 0.009 0.010 4.168 4.655
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=106.531487, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1531.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 445.022208E+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 0.013 0.034 54.212 54.214
qs_mol_dyn_low 1 2.0 0.005 0.011 53.850 53.860
qs_forces 11 3.9 0.002 0.002 53.670 53.673
qs_energies 11 4.9 0.001 0.002 52.176 52.189
scf_env_do_scf 11 5.9 0.000 0.001 46.713 46.713
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.795 44.795
qs_scf_new_mos 108 7.5 0.000 0.001 34.763 35.049
qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.763 35.048
dbcsr_multiply_generic 2286 12.5 0.093 0.097 34.276 34.743
ot_scf_mini 108 9.5 0.002 0.002 33.029 33.212
multiply_cannon 2286 13.5 0.191 0.204 26.505 28.039
multiply_cannon_loop 2286 14.5 1.831 1.934 25.831 27.329
velocity_verlet 10 3.0 0.028 0.111 27.065 27.067
ot_mini 108 10.5 0.001 0.001 20.071 20.329
qs_ot_get_derivative 108 11.5 0.001 0.002 16.976 17.122
mp_waitall_1 245248 16.5 8.784 14.937 8.784 14.937
multiply_cannon_metrocomm3 54864 15.5 0.073 0.078 6.270 13.218
multiply_cannon_multrec 54864 15.5 3.617 5.670 7.606 10.998
qs_ot_get_p 119 10.4 0.001 0.001 8.183 8.500
rebuild_ks_matrix 119 8.3 0.000 0.000 7.893 8.032
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.012 7.893 8.032
mp_sum_l 7287 12.8 5.744 7.465 5.744 7.465
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.943 7.082
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 6.280 6.718
multiply_cannon_sync_h2d 54864 15.5 5.146 6.519 5.146 6.519
dbcsr_mm_accdrv_process 76910 16.1 1.864 2.953 3.903 5.615
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.219 5.317
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.218 5.285
sum_up_and_integrate 119 10.3 0.001 0.002 4.425 4.432
integrate_v_rspace 119 11.3 0.002 0.002 4.414 4.422
cp_dbcsr_syevd 50 12.0 0.002 0.003 4.351 4.351
init_scf_run 11 5.9 0.000 0.001 4.273 4.273
scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.273 4.273
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.110 4.218
calculate_rho_elec 119 8.7 0.011 0.016 4.110 4.217
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.142 4.142
cp_fm_redistribute_end 50 14.0 2.115 4.115 2.121 4.117
cp_fm_diag_elpa_base 50 14.0 1.991 4.007 1.995 4.014
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.956 3.154
apply_single 119 13.6 0.000 0.000 2.956 3.153
calculate_dm_sparse 119 9.5 0.000 0.000 2.957 3.085
multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 1.857 3.032
ot_diis_step 108 11.5 0.006 0.006 2.800 2.800
acc_transpose_blocks 54864 15.5 0.215 0.234 2.197 2.716
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.584 2.650
jit_kernel_multiply 13 15.8 1.977 2.569 1.977 2.569
calculate_first_density_matrix 1 7.0 0.001 0.005 2.345 2.357
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.214 2.229
density_rs2pw 119 9.7 0.003 0.004 2.112 2.209
grid_integrate_task_list 119 12.3 2.028 2.129 2.028 2.129
mp_sum_d 4139 12.0 1.417 2.066 1.417 2.066
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.905 1.963
init_scf_loop 11 6.9 0.000 0.000 1.900 1.900
wfi_extrapolate 11 7.9 0.001 0.001 1.849 1.849
potential_pw2rs 119 12.3 0.004 0.004 1.784 1.797
make_m2s 4572 13.5 0.053 0.057 1.721 1.781
make_images 4572 14.5 0.133 0.138 1.639 1.698
fft_wrap_pw1pw2 1201 11.6 0.011 0.012 1.561 1.629
mp_alltoall_d11v 2130 13.8 1.374 1.527 1.374 1.527
transfer_rs2pw 487 10.6 0.006 0.007 1.379 1.476
acc_transpose_blocks_sync 164592 16.5 1.200 1.449 1.200 1.449
grid_collocate_task_list 119 9.7 1.350 1.433 1.350 1.433
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.391 1.412
mp_waitany 12084 13.8 1.273 1.400 1.273 1.400
fft3d_ps 1201 13.6 0.364 0.463 1.336 1.395
transfer_pw2rs 487 13.2 0.005 0.006 1.329 1.338
fft_wrap_pw1pw2_140 487 12.2 0.049 0.054 1.202 1.271
dbcsr_dot_sd 1205 11.9 0.047 0.058 0.816 1.228
mp_alltoall_i22 627 13.8 0.837 1.124 0.837 1.124
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.214000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=424.545455, yerr=1.157084
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 483.905536E+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 1587978.
MP_SendRecv 16779 37093.
MP_ISendRecv 16779 37093.
MP_Wait 23539
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.040 39.238 39.265
qs_mol_dyn_low 1 2.0 0.005 0.009 38.986 39.014
qs_forces 11 3.9 0.003 0.009 38.914 38.941
qs_energies 11 4.9 0.004 0.018 37.238 37.267
scf_env_do_scf 11 5.9 0.001 0.002 31.726 31.749
scf_env_do_scf_inner_loop 108 6.5 0.002 0.009 29.463 29.484
dbcsr_multiply_generic 2286 12.5 0.103 0.126 22.173 22.527
qs_scf_new_mos 108 7.5 0.001 0.001 20.767 20.997
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.767 20.996
ot_scf_mini 108 9.5 0.003 0.003 19.848 20.017
multiply_cannon 2286 13.5 0.208 0.217 17.032 18.397
velocity_verlet 10 3.0 0.002 0.005 18.060 18.072
multiply_cannon_loop 2286 14.5 1.190 1.243 15.874 17.375
ot_mini 108 10.5 0.001 0.001 12.220 12.463
mp_waitall_1 200699 16.5 5.523 10.656 5.523 10.656
qs_ot_get_derivative 108 11.5 0.001 0.001 9.864 10.040
multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 4.046 9.416
multiply_cannon_multrec 27432 15.5 1.824 4.145 6.262 9.112
rebuild_ks_matrix 119 8.3 0.000 0.000 6.782 6.932
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.017 6.782 6.932
dbcsr_mm_accdrv_process 47894 16.0 3.489 5.773 4.356 6.478
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.964 6.100
qs_ot_get_p 119 10.4 0.001 0.002 4.715 4.939
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.701 4.634
init_scf_run 11 5.9 0.000 0.001 4.249 4.253
scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.249 4.253
mp_sum_l 7287 12.8 2.137 4.143 2.137 4.143
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.084 4.065
apply_single 119 13.6 0.000 0.000 3.084 4.064
sum_up_and_integrate 119 10.3 0.001 0.003 3.650 3.657
integrate_v_rspace 119 11.3 0.002 0.003 3.636 3.642
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.543 3.564
calculate_rho_elec 119 8.7 0.021 0.025 3.543 3.563
qs_ot_p2m_diag 50 11.0 0.009 0.014 3.071 3.090
make_m2s 4572 13.5 0.052 0.054 2.561 2.888
make_images 4572 14.5 0.205 0.243 2.472 2.802
calculate_first_density_matrix 1 7.0 0.001 0.002 2.760 2.763
cp_dbcsr_syevd 50 12.0 0.003 0.004 2.670 2.672
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.325 2.414
cp_fm_diag_elpa 50 13.0 0.000 0.001 2.339 2.340
cp_fm_redistribute_end 50 14.0 1.184 2.309 1.188 2.313
ot_diis_step 108 11.5 0.011 0.011 2.308 2.310
multiply_cannon_sync_h2d 27432 15.5 1.721 2.256 1.721 2.256
cp_fm_diag_elpa_base 50 14.0 1.091 2.214 1.120 2.249
init_scf_loop 11 6.9 0.001 0.004 2.243 2.245
calculate_dm_sparse 119 9.5 0.000 0.000 2.134 2.212
jit_kernel_multiply 10 16.3 0.810 2.059 0.810 2.059
acc_transpose_blocks 27432 15.5 0.111 0.118 1.625 1.967
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.954 1.956
grid_integrate_task_list 119 12.3 1.847 1.936 1.847 1.936
density_rs2pw 119 9.7 0.004 0.004 1.838 1.929
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.718 1.757
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.658 1.690
make_images_data 4572 15.5 0.047 0.054 1.213 1.514
hybrid_alltoall_any 4725 16.4 0.053 0.115 1.080 1.428
wfi_extrapolate 11 7.9 0.001 0.002 1.425 1.426
fft3d_ps 1201 13.6 0.511 0.565 1.376 1.406
potential_pw2rs 119 12.3 0.006 0.006 1.389 1.398
mp_alltoall_d11v 2130 13.8 1.224 1.373 1.224 1.373
grid_collocate_task_list 119 9.7 1.290 1.364 1.290 1.364
prepare_preconditioner 11 7.9 0.000 0.000 1.320 1.347
make_preconditioner 11 8.9 0.000 0.001 1.320 1.347
fft_wrap_pw1pw2_140 487 12.2 0.048 0.051 1.309 1.341
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.322 1.329
make_full_inverse_cholesky 11 9.9 0.000 0.001 1.223 1.267
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.210 1.255
transfer_rs2pw 487 10.6 0.005 0.006 1.117 1.218
mp_sum_d 4139 12.0 0.563 1.073 0.563 1.073
mp_allgather_i34 2286 14.5 0.583 0.981 0.583 0.981
qs_energies_init_hamiltonians 11 5.9 0.001 0.003 0.972 0.974
acc_transpose_blocks_sync 82296 16.5 0.812 0.932 0.812 0.932
transfer_pw2rs 487 13.2 0.004 0.005 0.904 0.912
acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.677 0.894
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.875 0.889
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.265000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=460.818182, yerr=1.641406
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 515.547136E+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 0.033 0.048 32.822 32.824
qs_mol_dyn_low 1 2.0 0.005 0.012 32.479 32.488
qs_forces 11 3.9 0.008 0.012 32.414 32.418
qs_energies 11 4.9 0.019 0.032 30.841 30.850
scf_env_do_scf 11 5.9 0.001 0.002 25.861 25.861
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 23.553 23.555
dbcsr_multiply_generic 2286 12.5 0.092 0.094 17.095 17.174
qs_scf_new_mos 108 7.5 0.001 0.001 15.724 15.737
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.724 15.737
velocity_verlet 10 3.0 0.002 0.005 15.171 15.173
ot_scf_mini 108 9.5 0.002 0.003 14.962 14.977
multiply_cannon 2286 13.5 0.193 0.197 13.743 14.406
multiply_cannon_loop 2286 14.5 0.862 0.905 12.954 13.638
ot_mini 108 10.5 0.001 0.001 9.177 9.193
qs_ot_get_derivative 108 11.5 0.001 0.001 7.689 7.704
multiply_cannon_multrec 18288 15.5 1.879 2.918 6.980 7.378
rebuild_ks_matrix 119 8.3 0.000 0.000 6.115 6.129
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.015 6.114 6.129
dbcsr_mm_accdrv_process 38222 16.0 4.936 5.730 5.004 5.834
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.380 5.394
mp_waitall_1 158411 16.6 2.763 3.925 2.763 3.925
init_scf_run 11 5.9 0.000 0.001 3.703 3.703
scf_env_initial_rho_setup 11 6.9 0.004 0.029 3.702 3.702
sum_up_and_integrate 119 10.3 0.001 0.001 3.639 3.645
integrate_v_rspace 119 11.3 0.003 0.003 3.626 3.634
qs_ot_get_p 119 10.4 0.001 0.002 3.538 3.558
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.880 3.509
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.339 3.341
calculate_rho_elec 119 8.7 0.031 0.032 3.338 3.341
calculate_first_density_matrix 1 7.0 0.000 0.003 2.444 2.449
multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 1.414 2.444
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.033 2.393
apply_single 119 13.6 0.000 0.000 2.033 2.392
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.375 2.380
init_scf_loop 11 6.9 0.001 0.004 2.290 2.292
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.068 2.069
make_m2s 4572 13.5 0.044 0.045 1.890 2.039
density_rs2pw 119 9.7 0.004 0.005 1.900 2.013
make_images 4572 14.5 0.191 0.203 1.804 1.952
grid_integrate_task_list 119 12.3 1.795 1.912 1.795 1.912
calculate_dm_sparse 119 9.5 0.000 0.001 1.856 1.865
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.797 1.809
cp_fm_diag_elpa_base 50 14.0 1.773 1.787 1.796 1.807
acc_transpose_blocks 18288 15.5 0.077 0.079 1.694 1.763
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.756 1.761
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.755 1.756
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.702 1.720
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.580 1.595
prepare_preconditioner 11 7.9 0.000 0.000 1.496 1.498
make_preconditioner 11 8.9 0.000 0.001 1.495 1.498
ot_diis_step 108 11.5 0.011 0.012 1.475 1.475
mp_sum_l 7287 12.8 1.088 1.470 1.088 1.470
potential_pw2rs 119 12.3 0.007 0.007 1.428 1.442
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.374 1.435
fft3d_ps 1201 13.6 0.536 0.555 1.388 1.405
fft_wrap_pw1pw2_140 487 12.2 0.060 0.063 1.346 1.362
grid_collocate_task_list 119 9.7 1.234 1.314 1.234 1.314
transfer_rs2pw 487 10.6 0.005 0.005 1.143 1.261
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.192 1.197
wfi_extrapolate 11 7.9 0.001 0.001 1.197 1.197
multiply_cannon_sync_h2d 18288 15.5 1.046 1.176 1.046 1.176
qs_energies_init_hamiltonians 11 5.9 0.007 0.011 1.004 1.013
make_images_data 4572 15.5 0.047 0.051 0.818 0.991
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.953 0.971
transfer_pw2rs 487 13.2 0.004 0.004 0.934 0.945
hybrid_alltoall_any 4725 16.4 0.058 0.116 0.715 0.916
mp_alltoall_d11v 2130 13.8 0.729 0.889 0.729 0.889
acc_transpose_blocks_kernels 18288 16.5 0.217 0.225 0.859 0.871
acc_transpose_blocks_sync 54864 16.5 0.739 0.808 0.739 0.808
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.807
mp_alltoall_z22v 1201 15.6 0.698 0.770 0.698 0.770
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.674 0.736
mp_waitany 9880 13.7 0.555 0.676 0.555 0.676
transfer_rs2pw_140 130 11.5 0.116 0.124 0.549 0.663
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.824000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=490.727273, yerr=1.710444
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 553.009152E+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 3672 62653.
MP_Allreduce 10304 342.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_comm_split 50
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 0.008 0.028 35.186 35.186
qs_mol_dyn_low 1 2.0 0.003 0.004 35.020 35.029
qs_forces 11 3.9 0.002 0.002 34.959 34.960
qs_energies 11 4.9 0.001 0.002 33.264 33.270
scf_env_do_scf 11 5.9 0.000 0.001 28.120 28.120
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 25.363 25.364
dbcsr_multiply_generic 2286 12.5 0.099 0.102 19.634 19.755
qs_scf_new_mos 108 7.5 0.001 0.001 17.557 17.617
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.556 17.616
velocity_verlet 10 3.0 0.001 0.002 17.568 17.570
ot_scf_mini 108 9.5 0.002 0.003 16.532 16.590
multiply_cannon 2286 13.5 0.217 0.223 15.964 16.471
multiply_cannon_loop 2286 14.5 1.522 1.603 15.045 15.436
ot_mini 108 10.5 0.001 0.001 10.167 10.237
multiply_cannon_multrec 27432 15.5 2.462 3.117 9.043 9.351
qs_ot_get_derivative 108 11.5 0.001 0.001 8.317 8.376
dbcsr_mm_accdrv_process 47916 15.9 6.093 7.419 6.475 7.833
rebuild_ks_matrix 119 8.3 0.000 0.000 6.197 6.255
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.196 6.254
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.484 5.535
init_scf_run 11 5.9 0.000 0.001 3.821 3.822
scf_env_initial_rho_setup 11 6.9 0.000 0.001 3.821 3.821
qs_ot_get_p 119 10.4 0.001 0.001 3.530 3.610
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.996 3.492
sum_up_and_integrate 119 10.3 0.001 0.001 3.356 3.365
integrate_v_rspace 119 11.3 0.002 0.003 3.345 3.353
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.178 3.209
calculate_rho_elec 119 8.7 0.040 0.046 3.177 3.209
init_scf_loop 11 6.9 0.000 0.000 2.736 2.736
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.194 2.650
apply_single 119 13.6 0.000 0.000 2.194 2.650
acc_transpose_blocks 27432 15.5 0.114 0.117 2.381 2.501
calculate_first_density_matrix 1 7.0 0.000 0.000 2.459 2.460
make_m2s 4572 13.5 0.053 0.055 2.215 2.326
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.285 2.318
make_images 4572 14.5 0.272 0.332 2.108 2.216
calculate_dm_sparse 119 9.5 0.000 0.000 2.132 2.184
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.150 2.160
mp_waitall_1 137007 16.6 1.594 2.143 1.594 2.143
prepare_preconditioner 11 7.9 0.000 0.000 1.922 1.930
make_preconditioner 11 8.9 0.000 0.000 1.922 1.930
grid_integrate_task_list 119 12.3 1.820 1.916 1.820 1.916
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.664 1.868
ot_diis_step 108 11.5 0.012 0.012 1.814 1.814
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.806 1.807
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.753 1.754
density_rs2pw 119 9.7 0.003 0.004 1.637 1.738
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.667 1.700
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.634 1.647
mp_sum_l 7287 12.8 1.031 1.573 1.031 1.573
acc_transpose_blocks_sync 82296 16.5 1.417 1.533 1.417 1.533
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.523 1.524
cp_fm_redistribute_end 50 14.0 0.764 1.503 0.768 1.505
cp_fm_diag_elpa_base 50 14.0 0.711 1.438 0.735 1.479
fft_wrap_pw1pw2_140 487 12.2 0.071 0.072 1.384 1.418
fft3d_ps 1201 13.6 0.575 0.639 1.329 1.356
grid_collocate_task_list 119 9.7 1.247 1.341 1.247 1.341
wfi_extrapolate 11 7.9 0.001 0.001 1.311 1.311
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.273 1.287
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.236 1.246
multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 0.683 1.173
potential_pw2rs 119 12.3 0.008 0.009 1.169 1.172
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.069 1.070
jit_kernel_multiply 6 16.1 0.318 1.069 0.318 1.069
transfer_rs2pw 487 10.6 0.005 0.005 0.859 0.957
make_images_data 4572 15.5 0.047 0.051 0.822 0.930
hybrid_alltoall_any 4725 16.4 0.065 0.156 0.701 0.879
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.798 0.878
mp_alltoall_d11v 2130 13.8 0.728 0.844 0.728 0.844
acc_transpose_blocks_kernels 27432 16.5 0.272 0.279 0.822 0.839
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.805
dbcsr_complete_redistribute 329 12.2 0.109 0.124 0.639 0.798
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.186000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=525.363636, yerr=2.672171
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 625.082368E+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 62672.
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 0.047 0.095 28.269 28.269
qs_mol_dyn_low 1 2.0 0.003 0.004 28.037 28.045
qs_forces 11 3.9 0.002 0.002 27.973 27.974
qs_energies 11 4.9 0.002 0.002 26.277 26.279
scf_env_do_scf 11 5.9 0.000 0.001 21.669 21.669
scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 19.407 19.407
velocity_verlet 10 3.0 0.002 0.002 14.368 14.371
dbcsr_multiply_generic 2286 12.5 0.092 0.095 13.148 13.279
qs_scf_new_mos 108 7.5 0.001 0.001 11.952 11.974
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.951 11.973
ot_scf_mini 108 9.5 0.002 0.002 11.241 11.260
multiply_cannon 2286 13.5 0.223 0.231 10.552 11.145
multiply_cannon_loop 2286 14.5 0.644 0.658 9.633 9.884
ot_mini 108 10.5 0.001 0.001 6.530 6.556
multiply_cannon_multrec 9144 15.5 1.684 1.938 5.965 6.160
rebuild_ks_matrix 119 8.3 0.000 0.000 5.684 5.707
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 5.684 5.707
qs_ot_get_derivative 108 11.5 0.001 0.001 5.247 5.265
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.050 5.070
dbcsr_mm_accdrv_process 12550 15.8 3.639 4.191 4.169 4.234
sum_up_and_integrate 119 10.3 0.001 0.001 3.348 3.352
integrate_v_rspace 119 11.3 0.003 0.003 3.338 3.342
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.214 3.218
calculate_rho_elec 119 8.7 0.060 0.061 3.213 3.218
init_scf_run 11 5.9 0.000 0.001 3.172 3.172
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.172 3.172
qs_ot_get_p 119 10.4 0.001 0.001 2.826 2.853
init_scf_loop 11 6.9 0.000 0.000 2.241 2.242
calculate_first_density_matrix 1 7.0 0.000 0.000 2.058 2.059
mp_waitall_1 115863 16.7 1.509 2.034 1.509 2.034
make_m2s 4572 13.5 0.034 0.035 1.796 1.954
grid_integrate_task_list 119 12.3 1.869 1.943 1.869 1.943
make_images 4572 14.5 0.269 0.300 1.707 1.864
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.831 1.833
calculate_dm_sparse 119 9.5 0.000 0.000 1.740 1.756
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.711 1.728
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.720 1.728
density_rs2pw 119 9.7 0.003 0.003 1.597 1.700
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.590 1.591
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.538 1.539
prepare_preconditioner 11 7.9 0.000 0.000 1.516 1.519
make_preconditioner 11 8.9 0.000 0.000 1.516 1.519
acc_transpose_blocks 9144 15.5 0.041 0.042 1.420 1.452
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.412 1.437
fft_wrap_pw1pw2_140 487 12.2 0.094 0.096 1.424 1.433
grid_collocate_task_list 119 9.7 1.297 1.392 1.297 1.392
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.373 1.382
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.341 1.351
jit_kernel_multiply 8 15.7 0.492 1.345 0.492 1.345
fft3d_ps 1201 13.6 0.636 0.651 1.332 1.340
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.289 1.297
cp_fm_diag_elpa_base 50 14.0 1.262 1.280 1.288 1.296
ot_diis_step 108 11.5 0.013 0.013 1.268 1.268
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.220 1.260
apply_single 119 13.6 0.000 0.000 1.220 1.260
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.225 1.226
potential_pw2rs 119 12.3 0.010 0.010 1.159 1.161
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.128 1.134
wfi_extrapolate 11 7.9 0.001 0.001 1.063 1.063
hybrid_alltoall_any 4725 16.4 0.065 0.176 0.768 0.999
make_images_data 4572 15.5 0.042 0.047 0.782 0.960
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.926
mp_alltoall_d11v 2130 13.8 0.810 0.895 0.810 0.895
transfer_rs2pw 487 10.6 0.004 0.005 0.781 0.872
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.817 0.824
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.754 0.757
cp_fm_cholesky_invert 11 10.9 0.743 0.748 0.743 0.748
acc_transpose_blocks_sync 27432 16.5 0.717 0.737 0.717 0.737
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.674 0.724
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.456 0.711
transfer_pw2rs 487 13.2 0.003 0.004 0.672 0.674
mp_allgather_i34 2286 14.5 0.237 0.663 0.237 0.663
acc_transpose_blocks_kernels 9144 16.5 0.118 0.120 0.647 0.658
multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.288 0.612
mp_alltoall_z22v 1201 15.6 0.571 0.607 0.571 0.607
qs_create_task_list 11 7.9 0.000 0.001 0.550 0.575
generate_qs_task_list 11 8.9 0.199 0.223 0.550 0.575
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.269000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=592.818182, yerr=5.966851
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 781.762560E+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 0.038 0.045 41.058 41.058
qs_mol_dyn_low 1 2.0 0.003 0.004 40.737 40.747
qs_forces 11 3.9 0.002 0.002 40.670 40.671
qs_energies 11 4.9 0.002 0.002 38.681 38.687
scf_env_do_scf 11 5.9 0.001 0.001 32.899 32.899
scf_env_do_scf_inner_loop 108 6.5 0.004 0.008 26.907 26.909
velocity_verlet 10 3.0 0.002 0.002 22.352 22.358
dbcsr_multiply_generic 2286 12.5 0.101 0.104 19.286 19.489
qs_scf_new_mos 108 7.5 0.001 0.001 17.598 17.698
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.597 17.697
ot_scf_mini 108 9.5 0.002 0.002 16.418 16.525
multiply_cannon 2286 13.5 0.300 0.304 15.194 16.062
multiply_cannon_loop 2286 14.5 0.862 0.880 13.914 14.810
ot_mini 108 10.5 0.001 0.001 9.951 10.076
multiply_cannon_multrec 9144 15.5 3.490 5.088 8.878 8.955
qs_ot_get_derivative 108 11.5 0.001 0.001 7.872 7.979
rebuild_ks_matrix 119 8.3 0.000 0.000 7.066 7.220
qs_ks_build_kohn_sham_matrix 119 9.3 0.014 0.014 7.065 7.220
dbcsr_mm_accdrv_process 12550 15.8 4.499 6.222 5.243 6.609
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.366 6.507
init_scf_loop 11 6.9 0.000 0.000 5.960 5.962
prepare_preconditioner 11 7.9 0.000 0.000 4.949 4.963
make_preconditioner 11 8.9 0.000 0.000 4.949 4.963
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.982 4.850
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.027 4.086
calculate_rho_elec 119 8.7 0.118 0.121 4.026 4.086
sum_up_and_integrate 119 10.3 0.001 0.001 3.731 3.736
integrate_v_rspace 119 11.3 0.003 0.003 3.720 3.726
init_scf_run 11 5.9 0.000 0.001 3.702 3.702
scf_env_initial_rho_setup 11 6.9 0.002 0.002 3.702 3.702
qs_ot_get_p 119 10.4 0.038 0.038 3.524 3.671
mp_waitall_1 94719 16.7 2.388 3.372 2.388 3.372
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.854 3.241
cp_fm_upper_to_full 72 14.2 2.058 2.932 2.058 2.932
make_m2s 4572 13.5 0.038 0.038 2.425 2.580
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.201 2.491
apply_single 119 13.6 0.000 0.000 2.201 2.491
make_images 4572 14.5 0.352 0.383 2.304 2.458
fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.415 2.421
calculate_dm_sparse 119 9.5 0.000 0.000 2.321 2.379
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.393 2.286
calculate_first_density_matrix 1 7.0 0.000 0.000 2.161 2.224
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.107 2.160
grid_integrate_task_list 119 12.3 2.096 2.122 2.096 2.122
dbcsr_complete_redistribute 329 12.2 0.258 0.265 1.556 2.086
ot_diis_step 108 11.5 0.014 0.015 2.049 2.050
fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.041 2.048
qs_ot_p2m_diag 50 11.0 0.044 0.044 2.043 2.045
density_rs2pw 119 9.7 0.003 0.003 1.991 2.020
mp_sum_l 7287 12.8 1.144 1.925 1.144 1.925
fft3d_ps 1201 13.6 0.859 0.880 1.868 1.874
acc_transpose_blocks 9144 15.5 0.043 0.044 1.811 1.841
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.832 1.833
qs_energies_init_hamiltonians 11 5.9 0.014 0.028 1.798 1.799
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.225 1.761
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.682 1.683
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.565 1.610
grid_collocate_task_list 119 9.7 1.533 1.562 1.533 1.562
mp_alltoall_i22 627 13.8 0.943 1.522 0.943 1.522
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 0.961 1.496
wfi_extrapolate 11 7.9 0.001 0.001 1.412 1.412
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.341 1.363
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.361 1.361
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.303 1.360
cp_fm_diag_elpa_base 50 14.0 1.274 1.287 1.359 1.359
mp_alltoall_d11v 2130 13.8 1.254 1.332 1.254 1.332
hybrid_alltoall_any 4725 16.4 0.090 0.150 1.081 1.264
make_images_data 4572 15.5 0.046 0.048 1.034 1.234
potential_pw2rs 119 12.3 0.013 0.014 1.227 1.229
cp_fm_cholesky_invert 11 10.9 1.153 1.160 1.153 1.160
acc_transpose_blocks_sync 27432 16.5 1.097 1.130 1.097 1.130
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.102 1.119
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.994 1.030
jit_kernel_multiply 6 15.6 0.716 1.012 0.716 1.012
qs_create_task_list 11 7.9 0.000 0.001 0.935 0.944
generate_qs_task_list 11 8.9 0.372 0.392 0.935 0.944
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.910 0.924
mp_alltoall_z22v 1201 15.6 0.874 0.897 0.874 0.897
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.058000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=735.181818, yerr=14.179487
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 497.840128E+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 3521 65365.
MP_Allreduce 9920 483.
MP_Sync 52
MP_Alltoall 1938 1032136.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_comm_split 48
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 0.041 0.057 84.843 84.845
qs_mol_dyn_low 1 2.0 0.006 0.017 84.468 84.480
qs_forces 11 3.9 0.003 0.003 84.331 84.333
qs_energies 11 4.9 0.002 0.003 81.447 81.477
scf_env_do_scf 11 5.9 0.000 0.001 72.716 72.717
scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 67.407 67.408
dbcsr_multiply_generic 2055 12.4 0.106 0.109 53.305 53.593
qs_scf_new_mos 99 7.5 0.000 0.001 50.294 50.415
qs_scf_loop_do_ot 99 8.5 0.000 0.001 50.293 50.414
ot_scf_mini 99 9.5 0.002 0.002 47.790 47.864
multiply_cannon 2055 13.4 0.183 0.188 43.341 44.812
multiply_cannon_loop 2055 14.4 1.817 1.885 42.325 43.781
velocity_verlet 10 3.0 0.003 0.008 43.434 43.436
ot_mini 99 10.5 0.001 0.001 28.615 28.688
qs_ot_get_derivative 99 11.5 0.003 0.010 21.687 21.782
multiply_cannon_multrec 49320 15.4 11.052 11.859 17.211 18.045
rebuild_ks_matrix 110 8.3 0.000 0.000 14.563 14.667
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.016 14.562 14.667
mp_waitall_1 220248 16.4 12.020 13.659 12.020 13.659
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.773 12.869
qs_ot_get_p 110 10.4 0.001 0.001 10.452 10.594
multiply_cannon_sync_h2d 49320 15.4 9.317 9.907 9.317 9.907
multiply_cannon_metrocomm3 49320 15.4 0.081 0.087 7.277 8.831
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.661 8.239
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.213 7.636
apply_single 110 13.6 0.000 0.000 7.212 7.636
qs_ot_p2m_diag 48 11.0 0.012 0.019 6.983 7.034
sum_up_and_integrate 110 10.3 0.002 0.003 6.968 6.982
integrate_v_rspace 110 11.3 0.003 0.003 6.943 6.962
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 6.738 6.788
init_scf_run 11 5.9 0.000 0.001 6.706 6.707
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.706 6.707
ot_diis_step 99 11.5 0.005 0.006 6.587 6.587
mp_sum_l 6594 12.7 5.491 6.569 5.491 6.569
dbcsr_mm_accdrv_process 87628 16.1 3.217 3.438 6.032 6.442
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.301 6.441
calculate_rho_elec 110 8.6 0.020 0.024 6.301 6.440
cp_dbcsr_syevd 48 12.0 0.002 0.003 6.013 6.013
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.514 5.515
cp_fm_redistribute_end 48 14.0 2.797 5.482 2.810 5.487
cp_fm_diag_elpa_base 48 14.0 2.664 5.350 2.673 5.366
init_scf_loop 11 6.9 0.000 0.000 5.276 5.276
make_m2s 4110 13.4 0.061 0.065 4.019 4.156
make_images 4110 14.4 0.178 0.192 3.923 4.063
wfi_extrapolate 11 7.9 0.001 0.001 4.033 4.033
calculate_dm_sparse 110 9.5 0.001 0.001 3.879 3.974
multiply_cannon_metrocomm1 49320 15.4 0.060 0.064 2.790 3.918
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.584 3.586
density_rs2pw 110 9.6 0.004 0.004 3.288 3.522
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.414 3.464
grid_integrate_task_list 110 12.3 3.264 3.405 3.264 3.405
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.186 3.238
prepare_preconditioner 11 7.9 0.000 0.000 3.094 3.120
make_preconditioner 11 8.9 0.000 0.000 3.094 3.120
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.858 2.904
mp_alltoall_d11v 2046 13.8 2.283 2.831 2.283 2.831
fft_wrap_pw1pw2 1111 11.6 0.014 0.016 2.728 2.792
acc_transpose_blocks 49320 15.4 0.209 0.222 2.623 2.767
potential_pw2rs 110 12.3 0.006 0.006 2.561 2.582
calculate_first_density_matrix 1 7.0 0.000 0.001 2.562 2.571
jit_kernel_multiply 13 15.9 2.536 2.561 2.536 2.561
fft_wrap_pw1pw2_140 451 12.1 0.092 0.097 2.258 2.328
fft3d_ps 1111 13.6 0.732 0.812 2.268 2.317
grid_collocate_task_list 110 9.6 2.157 2.285 2.157 2.285
transfer_rs2pw 451 10.6 0.006 0.006 1.975 2.220
mp_waitany 14300 13.8 1.818 2.147 1.818 2.147
mp_sum_d 3893 11.9 1.558 2.110 1.558 2.110
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.931 1.948
make_images_data 4110 15.4 0.043 0.047 1.798 1.926
hybrid_alltoall_any 4261 16.3 0.084 0.485 1.590 1.854
transfer_pw2rs 451 13.1 0.006 0.007 1.812 1.823
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.660 1.702
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.845000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.090909, yerr=3.117532
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 589.262848E+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 3521 65581.
MP_Allreduce 9919 558.
MP_Sync 52
MP_Alltoall 1717 2630535.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_comm_split 48
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 0.009 0.028 68.013 68.014
qs_mol_dyn_low 1 2.0 0.004 0.007 67.794 67.806
qs_forces 11 3.9 0.003 0.003 67.718 67.719
qs_energies 11 4.9 0.002 0.002 64.383 64.388
scf_env_do_scf 11 5.9 0.000 0.001 55.913 55.913
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.000 49.000
dbcsr_multiply_generic 2055 12.4 0.112 0.115 37.960 38.181
velocity_verlet 10 3.0 0.002 0.007 35.373 35.375
qs_scf_new_mos 99 7.5 0.001 0.001 33.226 33.370
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.225 33.369
multiply_cannon 2055 13.4 0.224 0.243 31.257 32.593
ot_scf_mini 99 9.5 0.003 0.003 31.554 31.673
multiply_cannon_loop 2055 14.4 1.158 1.187 29.982 30.949
ot_mini 99 10.5 0.001 0.001 18.393 18.529
multiply_cannon_multrec 24660 15.4 6.956 8.341 14.013 15.507
rebuild_ks_matrix 110 8.3 0.000 0.001 13.594 13.718
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 13.593 13.718
qs_ot_get_derivative 99 11.5 0.001 0.001 12.639 12.762
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.959 12.071
mp_waitall_1 176588 16.5 7.538 10.181 7.538 10.181
multiply_cannon_metrocomm3 24660 15.4 0.071 0.072 5.099 7.909
multiply_cannon_sync_h2d 24660 15.4 6.340 7.393 6.340 7.393
dbcsr_mm_accdrv_process 52282 16.1 5.491 6.317 6.886 7.231
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.433 7.148
apply_single 110 13.6 0.000 0.001 6.433 7.148
init_scf_loop 11 6.9 0.000 0.000 6.872 6.872
qs_ot_get_p 110 10.4 0.001 0.001 6.508 6.673
sum_up_and_integrate 110 10.3 0.001 0.002 6.305 6.317
integrate_v_rspace 110 11.3 0.003 0.006 6.278 6.291
init_scf_run 11 5.9 0.000 0.001 6.122 6.123
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.122 6.123
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.741 5.753
calculate_rho_elec 110 8.6 0.039 0.047 5.741 5.753
ot_diis_step 99 11.5 0.010 0.010 5.708 5.708
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.742 5.433
prepare_preconditioner 11 7.9 0.000 0.000 4.854 4.877
make_preconditioner 11 8.9 0.000 0.000 4.854 4.877
make_m2s 4110 13.4 0.057 0.059 4.277 4.758
make_images 4110 14.4 0.404 0.457 4.165 4.642
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.484 4.590
qs_ot_p2m_diag 48 11.0 0.029 0.044 4.558 4.580
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.095 4.096
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.541 3.542
cp_fm_redistribute_end 48 14.0 1.786 3.512 1.790 3.514
wfi_extrapolate 11 7.9 0.001 0.001 3.478 3.478
cp_fm_diag_elpa_base 48 14.0 1.662 3.376 1.717 3.460
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.310 3.378
grid_integrate_task_list 110 12.3 3.166 3.361 3.166 3.361
fft_wrap_pw1pw2 1111 11.6 0.014 0.017 3.144 3.295
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.250 3.252
density_rs2pw 110 9.6 0.004 0.004 2.985 3.183
calculate_dm_sparse 110 9.5 0.001 0.001 3.014 3.044
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.902 2.944
make_images_data 4110 15.4 0.048 0.052 2.324 2.834
hybrid_alltoall_any 4261 16.3 0.105 0.457 2.017 2.831
fft_wrap_pw1pw2_140 451 12.1 0.110 0.117 2.642 2.789
fft3d_ps 1111 13.6 1.070 1.278 2.523 2.658
calculate_first_density_matrix 1 7.0 0.000 0.000 2.547 2.550
mp_sum_l 6594 12.7 1.796 2.452 1.796 2.452
cp_fm_cholesky_invert 11 10.9 2.376 2.391 2.376 2.391
grid_collocate_task_list 110 9.6 2.171 2.314 2.171 2.314
potential_pw2rs 110 12.3 0.008 0.009 2.174 2.189
jit_kernel_multiply 11 16.2 1.032 2.106 1.032 2.106
acc_transpose_blocks 24660 15.4 0.113 0.117 1.991 2.030
mp_alltoall_d11v 2046 13.8 1.829 1.999 1.829 1.999
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.964 1.986
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.848 1.849
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.795 1.807
mp_allgather_i34 2055 14.4 0.586 1.641 0.586 1.641
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.581 1.596
multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.799 1.593
transfer_rs2pw 451 10.6 0.007 0.007 1.451 1.584
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.386 1.490
mp_irecv_dv 57340 16.2 0.667 1.471 0.667 1.471
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.014000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.454545, yerr=6.733412
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 666.316800E+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 0.031 58.910 58.911
qs_mol_dyn_low 1 2.0 0.003 0.004 58.625 58.637
qs_forces 11 3.9 0.003 0.003 58.550 58.552
qs_energies 11 4.9 0.002 0.002 55.374 55.377
scf_env_do_scf 11 5.9 0.001 0.001 47.524 47.525
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.955 39.955
velocity_verlet 10 3.0 0.001 0.002 31.727 31.729
dbcsr_multiply_generic 2055 12.4 0.108 0.110 28.974 29.250
qs_scf_new_mos 99 7.5 0.001 0.001 25.517 25.622
qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.516 25.621
ot_scf_mini 99 9.5 0.002 0.002 24.257 24.374
multiply_cannon 2055 13.4 0.212 0.221 22.586 23.728
multiply_cannon_loop 2055 14.4 0.818 0.849 21.362 22.528
ot_mini 99 10.5 0.001 0.001 13.923 14.043
rebuild_ks_matrix 110 8.3 0.000 0.000 12.156 12.316
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.156 12.316
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.700 10.845
multiply_cannon_multrec 16440 15.4 3.549 4.682 9.766 10.841
mp_waitall_1 139946 16.5 7.102 10.438 7.102 10.438
qs_ot_get_derivative 99 11.5 0.001 0.001 9.371 9.489
multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.459 7.553
init_scf_loop 11 6.9 0.000 0.000 7.532 7.532
dbcsr_mm_accdrv_process 34862 16.1 5.382 5.809 6.061 6.195
sum_up_and_integrate 110 10.3 0.001 0.002 6.167 6.183
integrate_v_rspace 110 11.3 0.003 0.003 6.141 6.158
prepare_preconditioner 11 7.9 0.000 0.000 5.768 5.784
make_preconditioner 11 8.9 0.000 0.000 5.768 5.784
qs_ot_get_p 110 10.4 0.001 0.001 5.449 5.587
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.513 5.522
calculate_rho_elec 110 8.6 0.058 0.058 5.512 5.522
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.995 5.508
apply_single 110 13.6 0.000 0.000 4.995 5.508
init_scf_run 11 5.9 0.000 0.001 5.460 5.460
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.460 5.460
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.214 5.435
make_m2s 4110 13.4 0.050 0.051 4.259 4.676
make_images 4110 14.4 0.396 0.520 4.142 4.558
ot_diis_step 99 11.5 0.011 0.016 4.517 4.518
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.225 3.854
multiply_cannon_sync_h2d 16440 15.4 3.221 3.825 3.221 3.825
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.803 3.809
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.421 3.422
grid_integrate_task_list 110 12.3 3.213 3.368 3.213 3.368
fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.065 3.074
wfi_extrapolate 11 7.9 0.001 0.001 2.956 2.956
make_images_data 4110 15.4 0.045 0.050 2.410 2.913
density_rs2pw 110 9.6 0.004 0.004 2.764 2.905
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.850 2.859
cp_fm_diag_elpa_base 48 14.0 2.809 2.827 2.848 2.858
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 2.855 2.856
hybrid_alltoall_any 4261 16.3 0.108 0.382 2.141 2.811
fft_wrap_pw1pw2_140 451 12.1 0.126 0.128 2.626 2.637
calculate_dm_sparse 110 9.5 0.001 0.001 2.539 2.576
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.488 2.553
multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.906 2.529
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.446 2.505
cp_fm_cholesky_invert 11 10.9 2.407 2.420 2.407 2.420
calculate_first_density_matrix 1 7.0 0.000 0.000 2.412 2.414
grid_collocate_task_list 110 9.6 2.218 2.407 2.218 2.407
mp_irecv_dv 48980 15.7 0.830 2.393 0.830 2.393
fft3d_ps 1111 13.6 1.084 1.093 2.379 2.391
mp_sum_l 6594 12.7 1.509 2.158 1.509 2.158
mp_alltoall_d11v 2046 13.8 1.872 2.028 1.872 2.028
potential_pw2rs 110 12.3 0.009 0.010 2.009 2.014
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.973 1.974
dbcsr_complete_redistribute 325 12.2 0.317 0.356 1.496 1.799
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.655 1.671
acc_transpose_blocks 16440 15.4 0.075 0.077 1.582 1.659
mp_allgather_i34 2055 14.4 0.539 1.650 0.539 1.650
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.471 1.481
transfer_rs2pw 451 10.6 0.005 0.006 1.293 1.469
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.360 1.461
cp_fm_cholesky_decompose 22 10.9 1.349 1.375 1.349 1.375
mp_waitany 17072 13.8 1.134 1.333 1.134 1.333
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.291 1.299
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.938 1.236
transfer_pw2rs 451 13.1 0.005 0.005 1.175 1.181
cp_fm_upper_to_full 70 14.2 0.937 1.179 0.937 1.179
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=58.911000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.818182, yerr=9.504240
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 741.060608E+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 0.020 0.029 62.871 62.871
qs_mol_dyn_low 1 2.0 0.003 0.004 62.646 62.658
qs_forces 11 3.9 0.003 0.003 62.570 62.573
qs_energies 11 4.9 0.001 0.002 59.175 59.183
scf_env_do_scf 11 5.9 0.000 0.001 50.991 50.997
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 41.723 41.724
velocity_verlet 10 3.0 0.002 0.002 34.951 34.953
dbcsr_multiply_generic 2055 12.4 0.114 0.118 30.644 30.840
qs_scf_new_mos 99 7.5 0.001 0.001 27.303 27.406
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.303 27.405
ot_scf_mini 99 9.5 0.002 0.003 25.620 25.725
multiply_cannon 2055 13.4 0.237 0.257 23.683 24.893
multiply_cannon_loop 2055 14.4 1.411 1.445 22.099 22.643
ot_mini 99 10.5 0.001 0.001 14.731 14.867
multiply_cannon_multrec 24660 15.4 4.094 6.642 13.063 14.332
rebuild_ks_matrix 110 8.3 0.000 0.000 11.996 12.112
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.996 12.112
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.604 10.700
qs_ot_get_derivative 99 11.5 0.001 0.001 10.547 10.664
dbcsr_mm_accdrv_process 52304 16.0 7.766 9.082 8.810 9.737
init_scf_loop 11 6.9 0.000 0.000 9.226 9.226
prepare_preconditioner 11 7.9 0.000 0.000 7.465 7.483
make_preconditioner 11 8.9 0.000 0.000 7.465 7.483
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.333 7.128
sum_up_and_integrate 110 10.3 0.001 0.002 6.139 6.152
integrate_v_rspace 110 11.3 0.003 0.003 6.112 6.125
mp_waitall_1 121746 16.5 4.095 6.042 4.095 6.042
qs_ot_get_p 110 10.4 0.001 0.001 5.734 5.905
make_m2s 4110 13.4 0.059 0.061 5.361 5.872
make_images 4110 14.4 0.573 0.693 5.220 5.726
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.621 5.633
calculate_rho_elec 110 8.6 0.077 0.081 5.620 5.633
init_scf_run 11 5.9 0.000 0.001 5.444 5.445
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.444 5.445
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.062 4.150
apply_single 110 13.6 0.000 0.000 4.061 4.150
ot_diis_step 99 11.5 0.011 0.011 4.148 4.148
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.869 3.884
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.503 3.555
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.349 3.411
grid_integrate_task_list 110 12.3 3.296 3.401 3.296 3.401
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.304 3.305
fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.195 3.218
make_images_data 4110 15.4 0.048 0.052 2.635 3.133
hybrid_alltoall_any 4261 16.3 0.121 0.457 2.259 3.122
calculate_dm_sparse 110 9.5 0.001 0.001 2.984 3.024
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.366 2.971
wfi_extrapolate 11 7.9 0.001 0.001 2.959 2.959
cp_fm_upper_to_full 70 14.2 2.059 2.894 2.059 2.894
density_rs2pw 110 9.6 0.004 0.004 2.734 2.874
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 2.840 2.842
dbcsr_complete_redistribute 325 12.2 0.380 0.446 2.094 2.792
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.749 2.760
cp_fm_diag_elpa_base 48 14.0 2.682 2.706 2.745 2.756
fft_wrap_pw1pw2_140 451 12.1 0.145 0.147 2.713 2.743
multiply_cannon_sync_h2d 24660 15.4 2.380 2.496 2.380 2.496
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.438 2.488
fft3d_ps 1111 13.6 1.124 1.162 2.466 2.488
acc_transpose_blocks 24660 15.4 0.106 0.109 2.407 2.484
cp_fm_cholesky_invert 11 10.9 2.440 2.451 2.440 2.451
grid_collocate_task_list 110 9.6 2.264 2.426 2.264 2.426
calculate_first_density_matrix 1 7.0 0.000 0.000 2.385 2.389
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.253 2.256
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.535 2.211
mp_alltoall_d11v 2046 13.8 1.843 2.121 1.843 2.121
potential_pw2rs 110 12.3 0.012 0.013 1.937 1.944
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.800 1.832
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.124 1.782
mp_alltoall_i22 605 13.7 1.008 1.717 1.008 1.717
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.610 1.711
mp_allgather_i34 2055 14.4 0.672 1.688 0.672 1.688
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.638 1.650
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.552 1.575
multiply_cannon_metrocomm4 20550 15.4 0.058 0.061 0.849 1.485
mp_sum_l 6594 12.7 0.914 1.472 0.914 1.472
acc_transpose_blocks_sync 73980 16.4 1.397 1.472 1.397 1.472
jit_kernel_multiply 8 15.9 0.703 1.446 0.703 1.446
mp_irecv_dv 62702 16.1 0.745 1.406 0.745 1.406
cp_fm_cholesky_decompose 22 10.9 1.354 1.400 1.354 1.400
transfer_rs2pw 451 10.6 0.005 0.006 1.202 1.353
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.196 1.278
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=62.871000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=699.000000, yerr=11.200649
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 856.006656E+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 258767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66417.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.031 54.598 54.598
qs_mol_dyn_low 1 2.0 0.003 0.004 54.313 54.325
qs_forces 11 3.9 0.003 0.003 54.243 54.243
qs_energies 11 4.9 0.002 0.002 50.589 50.594
scf_env_do_scf 11 5.9 0.000 0.001 42.514 42.515
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.334 35.335
velocity_verlet 10 3.0 0.004 0.004 30.452 30.455
dbcsr_multiply_generic 2055 12.4 0.107 0.108 23.480 23.601
qs_scf_new_mos 99 7.5 0.001 0.001 21.088 21.155
qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.087 21.154
ot_scf_mini 99 9.5 0.002 0.002 19.825 19.878
multiply_cannon 2055 13.4 0.237 0.245 17.800 19.127
multiply_cannon_loop 2055 14.4 0.605 0.629 16.527 16.769
rebuild_ks_matrix 110 8.3 0.000 0.000 11.548 11.597
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.547 11.597
ot_mini 99 10.5 0.001 0.001 10.929 10.987
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.270 10.318
multiply_cannon_multrec 8220 15.4 3.190 4.447 7.612 8.722
mp_waitall_1 103326 16.6 6.033 7.734 6.033 7.734
qs_ot_get_derivative 99 11.5 0.001 0.001 7.182 7.236
init_scf_loop 11 6.9 0.000 0.000 7.127 7.128
sum_up_and_integrate 110 10.3 0.001 0.002 6.084 6.096
integrate_v_rspace 110 11.3 0.003 0.003 6.057 6.069
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.700 5.713
calculate_rho_elec 110 8.6 0.115 0.116 5.699 5.713
prepare_preconditioner 11 7.9 0.000 0.000 5.486 5.498
make_preconditioner 11 8.9 0.000 0.000 5.486 5.498
dbcsr_mm_accdrv_process 17442 15.9 3.141 4.147 4.282 5.201
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.078 5.154
qs_ot_get_p 110 10.4 0.001 0.002 4.917 4.992
init_scf_run 11 5.9 0.000 0.001 4.896 4.896
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.896 4.896
make_m2s 4110 13.4 0.038 0.039 4.259 4.503
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 3.119 4.479
make_images 4110 14.4 0.643 0.704 4.129 4.368
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.782 3.813
apply_single 110 13.6 0.000 0.000 3.782 3.813
ot_diis_step 99 11.5 0.012 0.012 3.724 3.724
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.504 3.509
grid_integrate_task_list 110 12.3 3.387 3.494 3.387 3.494
fft_wrap_pw1pw2 1111 11.6 0.014 0.015 3.371 3.376
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.159 3.159
fft_wrap_pw1pw2_140 451 12.1 0.192 0.194 2.890 2.895
density_rs2pw 110 9.6 0.004 0.004 2.713 2.839
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.731 2.731
cp_fm_cholesky_invert 11 10.9 2.609 2.618 2.609 2.618
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.608 2.615
cp_fm_diag_elpa_base 48 14.0 2.551 2.577 2.606 2.613
make_images_data 4110 15.4 0.041 0.047 2.273 2.600
hybrid_alltoall_any 4261 16.3 0.200 0.846 2.199 2.599
grid_collocate_task_list 110 9.6 2.370 2.555 2.370 2.555
wfi_extrapolate 11 7.9 0.001 0.001 2.548 2.548
fft3d_ps 1111 13.6 1.270 1.285 2.530 2.542
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.532 2.533
calculate_dm_sparse 110 9.5 0.001 0.001 2.492 2.527
multiply_cannon_sync_h2d 8220 15.4 2.341 2.500 2.341 2.500
calculate_first_density_matrix 1 7.0 0.000 0.000 2.253 2.254
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.150 2.169
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.064 2.108
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 2.009
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.958 1.986
potential_pw2rs 110 12.3 0.015 0.015 1.866 1.869
mp_alltoall_d11v 2046 13.8 1.711 1.820 1.711 1.820
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.558 1.674
dbcsr_complete_redistribute 325 12.2 0.520 0.542 1.524 1.627
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.606 1.610
mp_allgather_i34 2055 14.4 0.448 1.543 0.448 1.543
cp_fm_cholesky_decompose 22 10.9 1.446 1.466 1.446 1.466
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.439 1.449
multiply_cannon_metrocomm4 6165 15.4 0.018 0.019 0.479 1.416
acc_transpose_blocks 8220 15.4 0.038 0.040 1.361 1.394
qs_create_task_list 11 7.9 0.036 0.037 1.271 1.370
mp_irecv_dv 24056 15.7 0.452 1.368 0.452 1.368
generate_qs_task_list 11 8.9 0.396 0.467 1.235 1.334
multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.797 1.331
transfer_rs2pw 451 10.6 0.005 0.005 1.120 1.274
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.182 1.214
jit_kernel_multiply 7 15.5 0.827 1.188 0.827 1.188
mp_waitany 9240 13.8 1.034 1.184 1.034 1.184
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.598000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=806.636364, yerr=11.702935
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 1.387491E+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 78.966 78.967
qs_mol_dyn_low 1 2.0 0.003 0.004 78.674 78.684
qs_forces 11 3.9 0.003 0.003 78.598 78.599
qs_energies 11 4.9 0.002 0.002 74.509 74.512
scf_env_do_scf 11 5.9 0.000 0.001 64.674 64.674
velocity_verlet 10 3.0 0.002 0.004 48.530 48.537
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 43.951 43.953
dbcsr_multiply_generic 2055 12.4 0.121 0.125 29.812 29.866
qs_scf_new_mos 99 7.5 0.001 0.001 26.917 26.959
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.917 26.958
ot_scf_mini 99 9.5 0.002 0.002 25.092 25.128
multiply_cannon 2055 13.4 0.335 0.373 22.506 23.204
multiply_cannon_loop 2055 14.4 0.822 0.837 20.708 21.067
init_scf_loop 11 6.9 0.000 0.000 20.651 20.653
prepare_preconditioner 11 7.9 0.000 0.000 18.657 18.664
make_preconditioner 11 8.9 0.000 0.000 18.657 18.664
make_full_inverse_cholesky 11 9.9 0.000 0.000 14.682 18.159
ot_mini 99 10.5 0.001 0.001 14.214 14.250
rebuild_ks_matrix 110 8.3 0.001 0.001 13.509 13.553
qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 13.508 13.553
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.255 12.295
cp_fm_upper_to_full 70 14.2 8.273 11.851 8.273 11.851
multiply_cannon_multrec 8220 15.4 4.067 4.243 9.782 9.886
qs_ot_get_derivative 99 11.5 0.001 0.001 9.522 9.560
mp_waitall_1 84994 16.7 7.751 8.558 7.751 8.558
dbcsr_complete_redistribute 325 12.2 0.945 0.971 5.580 7.789
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.891 6.928
calculate_rho_elec 110 8.6 0.227 0.227 6.890 6.927
copy_fm_to_dbcsr 174 11.2 0.001 0.001 4.532 6.736
sum_up_and_integrate 110 10.3 0.002 0.002 6.611 6.625
integrate_v_rspace 110 11.3 0.004 0.004 6.583 6.596
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 3.959 6.140
make_m2s 4110 13.4 0.044 0.044 5.542 6.043
make_images 4110 14.4 0.874 0.917 5.352 5.852
mp_alltoall_i22 605 13.7 3.578 5.795 3.578 5.795
dbcsr_mm_accdrv_process 11614 15.7 3.888 4.147 5.566 5.752
init_scf_run 11 5.9 0.000 0.001 5.587 5.587
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.587 5.587
qs_ot_get_p 110 10.4 0.002 0.002 5.522 5.566
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.893 5.311
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.826 5.266
apply_single 110 13.6 0.000 0.000 4.825 5.266
ot_diis_step 99 11.5 0.015 0.015 4.668 4.668
fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.506 4.513
fft_wrap_pw1pw2_140 451 12.1 0.363 0.365 3.927 3.938
qs_ot_p2m_diag 48 11.0 0.151 0.156 3.890 3.896
cp_fm_cholesky_invert 11 10.9 3.870 3.880 3.870 3.880
hybrid_alltoall_any 4261 16.3 0.265 0.576 2.987 3.736
grid_integrate_task_list 110 12.3 3.673 3.734 3.673 3.734
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.656 3.656
make_images_data 4110 15.4 0.044 0.047 3.008 3.638
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.050 3.504
fft3d_ps 1111 13.6 1.828 1.848 3.365 3.371
density_rs2pw 110 9.6 0.004 0.004 3.354 3.368
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.364 3.365
wfi_extrapolate 11 7.9 0.001 0.001 3.242 3.242
calculate_dm_sparse 110 9.5 0.001 0.001 3.198 3.218
multiply_cannon_sync_h2d 8220 15.4 3.135 3.159 3.135 3.159
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.893 2.896
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.744 2.744
cp_fm_diag_elpa_base 48 14.0 2.446 2.522 2.742 2.743
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.704 2.725
grid_collocate_task_list 110 9.6 2.664 2.682 2.664 2.682
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.381 2.396
calculate_first_density_matrix 1 7.0 0.000 0.000 2.232 2.233
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.172 2.230
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.189
mp_alltoall_d11v 2046 13.8 2.109 2.168 2.109 2.168
potential_pw2rs 110 12.3 0.021 0.021 2.140 2.146
qs_create_task_list 11 7.9 0.001 0.001 1.884 1.932
generate_qs_task_list 11 8.9 0.739 0.790 1.884 1.931
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.856 1.861
cp_fm_cholesky_decompose 22 10.9 1.788 1.816 1.788 1.816
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.772 1.792
acc_transpose_blocks 8220 15.4 0.040 0.041 1.713 1.738
jit_kernel_multiply 10 15.2 1.483 1.726 1.483 1.726
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.678 1.695
qs_ot_get_orbitals 99 10.5 0.000 0.000 1.645 1.666
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=78.967000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1254.363636, yerr=51.865688
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/15/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 1.086553E+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 11851392 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.8
marketing flops 143.508480E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 629.420032E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10258080
MPI messages size (bytes):
total size 4.456715E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.459031E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3542056 94711185408
32768 < size <= 131072 1282176 73356279808
131072 < size <= 4194304 5107038 3151762421624
4194304 < size <= 16777216 259842 1136842803272
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4001 57774.
MP_Allreduce 11082 797.
MP_Sync 86
MP_Alltoall 2210 2528380.
MP_SendRecv 24130 18752.
MP_ISendRecv 24130 18752.
MP_Wait 42150
MP_ISend 15900 108037.
MP_IRecv 15900 108037.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.014 0.035 203.049 203.050
qs_mol_dyn_low 1 2.0 0.005 0.016 202.604 202.620
qs_forces 11 3.9 0.005 0.005 202.494 202.497
qs_energies 11 4.9 0.003 0.004 196.873 196.895
scf_env_do_scf 11 5.9 0.001 0.001 180.621 180.638
scf_env_do_scf_inner_loop 116 6.6 0.003 0.007 161.733 161.735
dbcsr_multiply_generic 2485 12.5 0.175 0.178 124.727 125.352
qs_scf_new_mos 116 7.6 0.001 0.001 122.921 123.139
qs_scf_loop_do_ot 116 8.6 0.001 0.001 122.921 123.138
velocity_verlet 10 3.0 0.003 0.013 120.203 120.205
ot_scf_mini 116 9.6 0.003 0.003 116.242 116.449
multiply_cannon 2485 13.5 0.236 0.245 100.911 103.175
multiply_cannon_loop 2485 14.5 2.369 2.433 98.743 101.062
ot_mini 116 10.6 0.001 0.001 65.200 65.444
multiply_cannon_multrec 59640 15.5 31.609 33.498 41.356 42.840
qs_ot_get_derivative 116 11.6 0.001 0.001 40.523 40.724
rebuild_ks_matrix 127 8.3 0.001 0.001 33.495 33.910
qs_ks_build_kohn_sham_matrix 127 9.3 0.014 0.017 33.494 33.909
mp_waitall_1 264810 16.5 28.607 30.882 28.607 30.882
qs_ks_update_qs_env 127 7.6 0.001 0.001 30.073 30.500
qs_ot_get_p 127 10.4 0.001 0.001 28.851 29.116
multiply_cannon_sync_h2d 59640 15.5 26.272 27.982 26.272 27.982
apply_preconditioner_dbcsr 127 12.6 0.000 0.001 24.193 24.966
apply_single 127 13.6 0.001 0.001 24.193 24.965
ot_diis_step 116 11.6 0.007 0.008 24.450 24.452
qs_ot_p2m_diag 82 11.4 0.078 0.090 22.237 22.375
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 19.170 19.349
cp_dbcsr_syevd 82 12.4 0.005 0.005 19.213 19.213
init_scf_loop 11 6.9 0.000 0.000 18.800 18.802
multiply_cannon_metrocomm3 59640 15.5 0.121 0.127 15.924 17.563
cp_fm_diag_elpa 82 13.4 0.000 0.000 16.164 16.189
cp_fm_diag_elpa_base 82 14.4 16.114 16.140 16.158 16.182
prepare_preconditioner 11 7.9 0.000 0.000 14.152 14.205
make_preconditioner 11 8.9 0.000 0.000 14.152 14.205
make_m2s 4970 13.5 0.104 0.115 13.769 14.144
make_images 4970 14.5 0.396 0.416 13.585 13.973
sum_up_and_integrate 127 10.3 0.002 0.004 13.698 13.711
integrate_v_rspace 127 11.3 0.003 0.004 13.640 13.656
make_full_inverse_cholesky 11 9.9 0.000 0.000 13.426 13.593
qs_rho_update_rho_low 127 7.7 0.001 0.001 12.565 12.709
calculate_rho_elec 127 8.7 0.044 0.063 12.565 12.708
init_scf_run 11 5.9 0.000 0.001 12.152 12.152
scf_env_initial_rho_setup 11 6.9 0.018 0.032 12.152 12.152
mp_sum_l 7884 12.9 8.806 10.295 8.806 10.295
dbcsr_mm_accdrv_process 123452 16.2 4.722 4.889 9.318 9.802
wfi_extrapolate 11 7.9 0.001 0.001 8.892 8.892
calculate_dm_sparse 127 9.5 0.001 0.001 8.483 8.589
qs_ot_get_orbitals 116 10.6 0.001 0.001 8.158 8.289
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.124 8.264
cp_fm_cholesky_invert 11 10.9 8.096 8.115 8.096 8.115
multiply_cannon_metrocomm1 59640 15.5 0.090 0.094 6.218 7.905
make_images_data 4970 15.5 0.065 0.070 6.723 7.609
grid_integrate_task_list 127 12.3 7.021 7.476 7.021 7.476
hybrid_alltoall_any 5155 16.4 0.293 2.261 5.897 7.267
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 6.742 6.755
fft_wrap_pw1pw2 1281 11.7 0.018 0.025 6.438 6.706
density_rs2pw 127 9.7 0.005 0.006 6.242 6.681
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.815 5.957
fft_wrap_pw1pw2_140 519 12.2 0.230 0.239 5.553 5.731
fft3d_ps 1281 13.7 2.075 2.583 5.274 5.481
mp_alltoall_d11v 2401 14.1 4.456 5.201 4.456 5.201
grid_collocate_task_list 127 9.7 4.809 5.200 4.809 5.200
mp_sum_d 4455 12.1 3.461 4.290 3.461 4.290
potential_pw2rs 127 12.3 0.009 0.010 4.259 4.273
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=203.050000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.000000, yerr=6.508735
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/16/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 2.166472E+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 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 851.255296E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2385600
MPI messages size (bytes):
total size 4.069300E+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 1453842923456
16777216 < size 67056 1171888537600
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4007 58142.
MP_Allreduce 11096 960.
MP_Sync 86
MP_Alltoall 1955 4800878.
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 0.012 0.032 182.108 182.109
qs_mol_dyn_low 1 2.0 0.004 0.010 181.744 181.761
qs_forces 11 3.9 0.004 0.005 181.652 181.654
qs_energies 11 4.9 0.002 0.003 174.878 174.889
scf_env_do_scf 11 5.9 0.001 0.001 158.673 158.690
scf_env_do_scf_inner_loop 116 6.6 0.003 0.008 132.475 132.478
velocity_verlet 10 3.0 0.003 0.010 111.599 111.601
dbcsr_multiply_generic 2485 12.5 0.185 0.192 96.336 97.714
qs_scf_new_mos 116 7.6 0.001 0.001 94.479 95.045
qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.478 95.044
ot_scf_mini 116 9.6 0.004 0.004 89.718 90.352
multiply_cannon 2485 13.5 0.498 0.551 76.336 80.466
multiply_cannon_loop 2485 14.5 1.554 1.619 73.411 76.278
ot_mini 116 10.6 0.001 0.001 50.037 50.593
mp_waitall_1 212858 16.6 23.888 37.775 23.888 37.775
multiply_cannon_multrec 29820 15.5 20.811 25.429 31.388 36.436
rebuild_ks_matrix 127 8.3 0.001 0.001 32.128 32.855
qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 32.127 32.854
qs_ks_update_qs_env 127 7.6 0.001 0.001 28.878 29.553
multiply_cannon_metrocomm3 29820 15.5 0.095 0.101 15.521 28.857
qs_ot_get_derivative 116 11.6 0.001 0.002 28.230 28.841
init_scf_loop 11 6.9 0.000 0.000 26.101 26.103
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.905 23.107
apply_single 127 13.6 0.001 0.001 21.905 23.107
qs_ot_get_p 127 10.4 0.001 0.002 21.978 22.623
prepare_preconditioner 11 7.9 0.000 0.000 21.785 21.847
make_preconditioner 11 8.9 0.000 0.000 21.785 21.847
ot_diis_step 116 11.6 0.014 0.015 21.625 21.627
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.640 21.054
multiply_cannon_sync_h2d 29820 15.5 17.875 19.752 17.875 19.752
qs_ot_p2m_diag 82 11.4 0.186 0.214 17.077 17.111
cp_dbcsr_syevd 82 12.4 0.005 0.006 15.870 15.871
make_m2s 4970 13.5 0.086 0.091 14.089 15.280
make_images 4970 14.5 1.150 1.355 13.875 15.065
sum_up_and_integrate 127 10.3 0.002 0.004 13.685 13.715
integrate_v_rspace 127 11.3 0.003 0.004 13.626 13.659
qs_rho_update_rho_low 127 7.7 0.001 0.001 12.941 12.974
calculate_rho_elec 127 8.7 0.087 0.105 12.940 12.973
cp_fm_diag_elpa 82 13.4 0.000 0.000 12.325 12.362
cp_fm_diag_elpa_base 82 14.4 12.148 12.188 12.315 12.347
cp_fm_cholesky_invert 11 10.9 11.962 11.997 11.962 11.997
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.209 11.674
init_scf_run 11 5.9 0.000 0.001 11.424 11.425
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.423 11.425
multiply_cannon_metrocomm4 27335 15.5 0.105 0.119 3.835 10.830
dbcsr_mm_accdrv_process 61726 16.2 5.501 6.179 10.028 10.581
mp_irecv_dv 68888 16.3 3.626 10.414 3.626 10.414
make_images_data 4970 15.5 0.065 0.075 8.300 9.816
hybrid_alltoall_any 5155 16.4 0.346 1.505 7.208 9.452
wfi_extrapolate 11 7.9 0.001 0.001 8.213 8.213
grid_integrate_task_list 127 12.3 7.158 7.506 7.158 7.506
fft_wrap_pw1pw2 1281 11.7 0.019 0.026 7.377 7.462
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.340 7.160
density_rs2pw 127 9.7 0.005 0.006 6.516 6.817
calculate_dm_sparse 127 9.5 0.001 0.001 6.449 6.583
fft_wrap_pw1pw2_140 519 12.2 0.245 0.254 6.456 6.519
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.236 6.244
mp_sum_l 7884 12.9 4.129 6.006 4.129 6.006
fft3d_ps 1281 13.7 2.740 2.919 5.842 5.909
cp_fm_cholesky_decompose 22 10.9 5.619 5.693 5.619 5.693
mp_alltoall_d11v 2401 14.1 5.070 5.622 5.070 5.622
qs_ot_get_orbitals 116 10.6 0.001 0.001 5.354 5.427
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.215 5.400
grid_collocate_task_list 127 9.7 4.963 5.306 4.963 5.306
mp_allgather_i34 2485 14.5 1.459 4.439 1.459 4.439
potential_pw2rs 127 12.3 0.014 0.015 4.227 4.248
mp_sum_d 4458 12.1 2.627 4.111 2.627 4.111
dbcsr_complete_redistribute 393 12.7 0.721 0.891 3.333 4.037
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.660 3.722
dbcsr_dot_sd 1305 12.0 0.763 0.842 2.463 3.704
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=182.109000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=811.090909, yerr=2.874798
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 1.033757E+09
# 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 0.012 0.030 171.340 171.341
qs_mol_dyn_low 1 2.0 0.004 0.004 170.914 170.929
qs_forces 11 3.9 0.004 0.004 170.816 170.817
qs_energies 11 4.9 0.002 0.002 164.275 164.285
scf_env_do_scf 11 5.9 0.001 0.001 148.901 148.903
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 119.909 119.910
velocity_verlet 10 3.0 0.001 0.002 108.080 108.083
dbcsr_multiply_generic 2527 12.6 0.186 0.190 82.599 83.725
qs_scf_new_mos 118 7.6 0.001 0.001 82.494 82.852
qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.493 82.852
ot_scf_mini 118 9.6 0.003 0.004 78.270 78.628
multiply_cannon 2527 13.6 0.509 0.529 62.596 67.623
multiply_cannon_loop 2527 14.6 1.140 1.206 59.933 62.512
ot_mini 118 10.6 0.001 0.001 42.991 43.354
mp_waitall_1 171878 16.6 25.741 35.278 25.741 35.278
rebuild_ks_matrix 129 8.3 0.001 0.001 30.733 31.199
qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 30.732 31.198
init_scf_loop 11 6.9 0.000 0.000 28.885 28.886
qs_ks_update_qs_env 129 7.6 0.001 0.001 27.773 28.203
multiply_cannon_multrec 20216 15.6 13.071 16.085 22.488 25.438
multiply_cannon_metrocomm3 20216 15.6 0.061 0.065 15.957 25.231
prepare_preconditioner 11 7.9 0.000 0.000 24.877 24.935
make_preconditioner 11 8.9 0.000 0.000 24.877 24.935
make_full_inverse_cholesky 11 9.9 0.000 0.000 22.919 23.858
qs_ot_get_derivative 118 11.6 0.001 0.002 23.194 23.547
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.751 20.957
apply_single 129 13.6 0.001 0.001 19.751 20.957
qs_ot_get_p 129 10.4 0.001 0.002 20.419 20.855
ot_diis_step 118 11.6 0.018 0.018 19.679 19.679
qs_ot_p2m_diag 83 11.4 0.266 0.272 16.101 16.120
make_m2s 5054 13.6 0.079 0.084 14.959 15.684
multiply_cannon_sync_h2d 20216 15.6 13.588 15.596 13.588 15.596
make_images 5054 14.6 1.145 1.231 14.721 15.443
cp_dbcsr_syevd 83 12.4 0.005 0.006 15.021 15.022
sum_up_and_integrate 129 10.3 0.002 0.003 13.966 13.991
integrate_v_rspace 129 11.3 0.003 0.004 13.905 13.929
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.336 13.370
calculate_rho_elec 129 8.7 0.133 0.147 13.336 13.370
cp_fm_cholesky_invert 11 10.9 11.934 11.954 11.934 11.954
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.466 11.493
cp_fm_diag_elpa_base 83 14.4 11.212 11.271 11.463 11.489
init_scf_run 11 5.9 0.000 0.001 10.418 10.418
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.418 10.418
make_images_data 5054 15.6 0.062 0.073 9.040 10.122
multiply_cannon_metrocomm4 17689 15.6 0.067 0.076 3.546 9.789
mp_irecv_dv 50625 16.2 3.414 9.512 3.414 9.512
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.145 9.408
hybrid_alltoall_any 5240 16.5 0.454 2.080 7.876 9.312
dbcsr_mm_accdrv_process 41830 16.2 5.750 6.108 8.884 9.043
grid_integrate_task_list 129 12.3 7.357 7.921 7.357 7.921
fft_wrap_pw1pw2 1301 11.7 0.019 0.025 7.645 7.770
wfi_extrapolate 11 7.9 0.001 0.001 7.405 7.405
density_rs2pw 129 9.7 0.006 0.006 6.735 7.050
fft_wrap_pw1pw2_140 527 12.2 0.284 0.295 6.676 6.829
cp_fm_cholesky_decompose 22 10.9 6.027 6.063 6.027 6.063
fft3d_ps 1301 13.7 2.786 3.014 5.942 6.022
calculate_dm_sparse 129 9.5 0.001 0.001 5.826 5.896
dbcsr_complete_redistribute 395 12.7 1.036 1.103 4.502 5.700
grid_collocate_task_list 129 9.7 5.192 5.647 5.192 5.647
mp_alltoall_d11v 2423 14.1 4.714 5.594 4.714 5.594
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.509 5.517
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.792 5.378
cp_fm_upper_to_full 105 14.8 3.910 4.898 3.910 4.898
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.588 4.711
mp_sum_l 8010 12.9 3.202 4.627 3.202 4.627
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.263 4.450
potential_pw2rs 129 12.3 0.020 0.022 4.357 4.386
mp_allgather_i34 2527 14.6 1.162 4.357 1.162 4.357
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.048 4.075
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.703 3.704
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.474 3.520
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=171.341000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=982.272727, yerr=3.792119
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420241154048 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 11528896499712 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 93.514757E+12 0.0% 0.0% 100.0%
flops max/rank 4.353788E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755939872 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 1.117098E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770319E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379345520
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3992 58348.
MP_Allreduce 11057 1083.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.017 0.045 177.543 177.543
qs_mol_dyn_low 1 2.0 0.003 0.004 177.145 177.167
qs_forces 11 3.9 0.004 0.004 177.024 177.034
qs_energies 11 4.9 0.026 0.031 169.921 169.934
scf_env_do_scf 11 5.9 0.001 0.001 153.123 153.138
scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 115.925 115.926
velocity_verlet 10 3.0 0.003 0.003 115.786 115.789
dbcsr_multiply_generic 2507 12.6 0.190 0.195 80.520 81.102
qs_scf_new_mos 117 7.6 0.001 0.001 80.157 80.497
qs_scf_loop_do_ot 117 8.6 0.001 0.001 80.156 80.497
ot_scf_mini 117 9.6 0.003 0.003 75.596 75.944
multiply_cannon 2507 13.6 0.547 0.585 55.647 58.470
multiply_cannon_loop 2507 14.6 1.812 1.873 52.141 53.469
ot_mini 117 10.6 0.001 0.001 42.856 43.191
init_scf_loop 11 6.9 0.000 0.000 37.069 37.070
prepare_preconditioner 11 7.9 0.000 0.000 32.990 33.032
make_preconditioner 11 8.9 0.000 0.000 32.990 33.032
make_full_inverse_cholesky 11 9.9 0.017 0.023 28.218 31.795
multiply_cannon_multrec 30084 15.6 13.597 18.974 26.557 31.665
rebuild_ks_matrix 128 8.3 0.001 0.001 29.280 29.537
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.018 29.280 29.536
mp_waitall_1 147882 16.7 17.138 27.092 17.138 27.092
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.425 26.658
qs_ot_get_derivative 117 11.6 0.001 0.002 23.054 23.399
make_m2s 5014 13.6 0.094 0.099 20.527 21.453
make_images 5014 14.6 1.994 2.285 20.216 21.139
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.279 19.792
apply_single 128 13.6 0.001 0.001 19.279 19.792
ot_diis_step 117 11.6 0.018 0.020 19.682 19.683
qs_ot_get_p 128 10.4 0.002 0.002 18.837 19.211
multiply_cannon_metrocomm3 30084 15.6 0.050 0.052 6.344 14.912
qs_ot_p2m_diag 83 11.4 0.343 0.390 14.689 14.738
sum_up_and_integrate 128 10.3 0.002 0.003 13.697 13.723
integrate_v_rspace 128 11.3 0.003 0.004 13.637 13.664
cp_dbcsr_syevd 83 12.4 0.005 0.006 13.277 13.278
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.209 13.264
calculate_rho_elec 128 8.7 0.174 0.189 13.209 13.264
dbcsr_mm_accdrv_process 62264 16.2 8.416 9.344 12.527 12.978
make_images_data 5014 15.6 0.064 0.071 10.951 12.388
cp_fm_upper_to_full 105 14.8 8.707 12.388 8.707 12.388
cp_fm_cholesky_invert 11 10.9 12.170 12.192 12.170 12.192
hybrid_alltoall_any 5200 16.5 0.528 2.210 9.979 11.875
multiply_cannon_sync_h2d 30084 15.6 10.519 11.218 10.519 11.218
init_scf_run 11 5.9 0.000 0.001 10.720 10.721
scf_env_initial_rho_setup 11 6.9 0.017 0.023 10.720 10.721
dbcsr_complete_redistribute 395 12.7 1.415 1.530 7.637 10.490
cp_fm_diag_elpa 83 13.4 0.000 0.000 10.029 10.050
cp_fm_diag_elpa_base 83 14.4 9.534 9.671 10.021 10.036
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.692 9.952
copy_fm_to_dbcsr 209 11.7 0.001 0.002 6.217 9.040
grid_integrate_task_list 128 12.3 7.546 7.901 7.546 7.901
fft_wrap_pw1pw2 1291 11.7 0.019 0.023 7.763 7.847
wfi_extrapolate 11 7.9 0.001 0.001 7.597 7.597
multiply_cannon_metrocomm4 25070 15.6 0.079 0.088 2.797 7.501
transfer_fm_to_dbcsr 11 9.9 0.002 0.007 4.749 7.460
mp_irecv_dv 76098 16.2 2.642 7.214 2.642 7.214
fft_wrap_pw1pw2_140 523 12.2 0.324 0.333 6.851 6.970
mp_alltoall_i22 716 14.1 4.106 6.921 4.106 6.921
density_rs2pw 128 9.7 0.005 0.005 6.251 6.446
calculate_dm_sparse 128 9.5 0.001 0.001 6.270 6.371
cp_fm_cholesky_decompose 22 10.9 6.080 6.131 6.080 6.131
fft3d_ps 1291 13.7 2.939 3.003 5.957 6.013
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.555 5.623
grid_collocate_task_list 128 9.7 5.292 5.546 5.292 5.546
mp_alltoall_d11v 2415 14.1 4.969 5.343 4.969 5.343
qs_energies_init_hamiltonians 11 5.9 0.012 0.029 4.548 4.549
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.456 4.549
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.389 4.462
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.257 4.312
potential_pw2rs 128 12.3 0.022 0.022 3.982 3.991
dbcsr_special_finalize 12535 15.6 0.065 0.068 3.536 3.697
dbcsr_merge_single_wm 12535 16.6 0.323 0.339 3.447 3.606
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=177.543000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1055.181818, yerr=16.737645
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 1.408831E+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 759871.
MP_ISend 39716 2104723.
MP_IRecv 39716 2103824.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4001 58216.
MP_Allreduce 11080 1167.
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 0.013 0.033 163.314 163.315
qs_mol_dyn_low 1 2.0 0.003 0.004 162.901 162.918
qs_forces 11 3.9 0.004 0.006 162.796 162.798
qs_energies 11 4.9 0.002 0.002 155.379 155.388
scf_env_do_scf 11 5.9 0.001 0.001 138.297 138.312
scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 107.509 107.510
velocity_verlet 10 3.0 0.002 0.002 105.808 105.813
dbcsr_multiply_generic 2485 12.5 0.182 0.189 71.928 72.375
qs_scf_new_mos 116 7.6 0.001 0.001 71.488 71.634
qs_scf_loop_do_ot 116 8.6 0.001 0.001 71.488 71.634
ot_scf_mini 116 9.6 0.003 0.003 67.114 67.257
multiply_cannon 2485 13.5 0.554 0.578 53.196 56.415
multiply_cannon_loop 2485 14.5 0.803 0.838 50.217 51.239
ot_mini 116 10.6 0.001 0.001 37.435 37.585
mp_waitall_1 124680 16.7 25.093 32.113 25.093 32.113
init_scf_loop 11 6.9 0.000 0.000 30.627 30.628
rebuild_ks_matrix 127 8.3 0.001 0.001 28.912 29.058
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 28.911 29.057
prepare_preconditioner 11 7.9 0.000 0.000 26.776 26.791
make_preconditioner 11 8.9 0.000 0.000 26.776 26.791
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.340 26.478
make_full_inverse_cholesky 11 9.9 0.022 0.028 24.878 25.142
multiply_cannon_multrec 9940 15.5 10.245 14.498 17.809 22.520
multiply_cannon_metrocomm3 9940 15.5 0.024 0.026 12.965 20.764
qs_ot_get_derivative 116 11.6 0.002 0.002 20.378 20.523
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 17.145 17.332
apply_single 127 13.6 0.001 0.001 17.144 17.332
qs_ot_get_p 127 10.4 0.002 0.002 16.987 17.121
ot_diis_step 116 11.6 0.019 0.020 16.983 16.984
make_m2s 4970 13.5 0.063 0.067 14.853 15.777
make_images 4970 14.5 2.139 2.561 14.549 15.476
cp_fm_cholesky_invert 11 10.9 14.726 14.737 14.726 14.737
sum_up_and_integrate 127 10.3 0.002 0.002 13.710 13.756
integrate_v_rspace 127 11.3 0.004 0.004 13.650 13.698
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.387 13.419
calculate_rho_elec 127 8.7 0.255 0.266 13.386 13.419
qs_ot_p2m_diag 82 11.4 0.490 0.496 13.249 13.267
cp_dbcsr_syevd 82 12.4 0.005 0.005 12.097 12.098
multiply_cannon_sync_h2d 9940 15.5 10.590 11.195 10.590 11.195
init_scf_run 11 5.9 0.000 0.001 10.289 10.289
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.288 10.289
make_images_data 4970 15.5 0.055 0.066 8.609 9.910
hybrid_alltoall_any 5155 16.4 0.837 3.743 8.389 9.754
cp_fm_diag_elpa 82 13.4 0.000 0.000 9.217 9.229
cp_fm_diag_elpa_base 82 14.4 8.983 9.062 9.213 9.225
qs_ot_get_derivative_diag 76 12.4 0.002 0.003 7.966 8.076
grid_integrate_task_list 127 12.3 7.734 8.070 7.734 8.070
fft_wrap_pw1pw2 1281 11.7 0.017 0.019 8.028 8.052
dbcsr_mm_accdrv_process 20590 16.1 3.186 4.456 7.225 7.889
multiply_cannon_metrocomm1 9940 15.5 0.029 0.030 4.252 7.837
wfi_extrapolate 11 7.9 0.001 0.001 7.240 7.240
fft_wrap_pw1pw2_140 519 12.2 0.432 0.436 7.077 7.096
cp_fm_cholesky_decompose 22 10.9 6.514 6.543 6.514 6.543
density_rs2pw 127 9.7 0.005 0.005 6.126 6.485
calculate_dm_sparse 127 9.5 0.001 0.001 6.066 6.173
fft3d_ps 1281 13.7 3.097 3.208 6.006 6.044
multiply_cannon_metrocomm4 7455 15.5 0.025 0.028 1.855 5.891
grid_collocate_task_list 127 9.7 5.539 5.797 5.539 5.797
mp_irecv_dv 28618 15.9 1.815 5.796 1.815 5.796
dbcsr_complete_redistribute 393 12.7 1.998 2.036 5.106 5.457
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.287 5.335
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.291 5.293
mp_alltoall_d11v 2401 14.1 4.604 5.098 4.604 5.098
mp_allgather_i34 2485 14.5 1.203 4.728 1.203 4.728
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.142 4.203
potential_pw2rs 127 12.3 0.026 0.027 3.937 3.942
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.583 3.887
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 3.604 3.701
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.605 3.652
copy_dbcsr_to_fm 185 11.7 0.004 0.004 3.480 3.577
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.243 3.567
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.469 3.486
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=163.315000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1327.090909, yerr=18.510216
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430456039424 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1973537472512 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992003932160 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613072052224 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239176077312 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239176077312 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.243758E+12 0.0% 0.0% 100.0%
flops max/rank 11.787404E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806547744 0.0% 0.0% 100.0%
number of processed stacks 1982128 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3434.0
marketing flops 145.661668E+12
-------------------------------------------------------------------------------
# multiplications 2534
max memory usage/rank 2.915389E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 101360
MPI messages size (bytes):
total size 1.145137E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.297725E+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 45848 35601252352
4194304 < size <= 16777216 44720 382939955200
16777216 < size 10176 726592466352
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 58558.
MP_Allreduce 11184 1500.
MP_Sync 88
MP_Alltoall 1724 36993632.
MP_SendRecv 1806 218624.
MP_ISendRecv 1806 218624.
MP_Wait 9876
MP_ISend 6456 1080169.
MP_IRecv 6456 1080169.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.031 0.055 247.115 247.115
qs_mol_dyn_low 1 2.0 0.003 0.004 246.522 246.541
qs_forces 11 3.9 0.004 0.005 246.425 246.428
qs_energies 11 4.9 0.002 0.002 237.618 237.622
scf_env_do_scf 11 5.9 0.001 0.001 215.153 215.167
velocity_verlet 10 3.0 0.002 0.002 171.791 171.799
scf_env_do_scf_inner_loop 118 6.6 0.004 0.009 132.634 132.637
qs_scf_new_mos 118 7.6 0.001 0.001 89.483 89.614
qs_scf_loop_do_ot 118 8.6 0.001 0.001 89.482 89.613
dbcsr_multiply_generic 2534 12.6 0.217 0.227 83.918 84.693
ot_scf_mini 118 9.6 0.003 0.004 84.438 84.535
init_scf_loop 11 6.9 0.000 0.000 82.210 82.216
prepare_preconditioner 11 7.9 0.000 0.000 77.471 77.497
make_preconditioner 11 8.9 0.000 0.000 77.471 77.497
make_full_inverse_cholesky 11 9.9 0.038 0.039 61.414 74.663
multiply_cannon 2534 13.6 0.675 0.703 59.894 60.953
multiply_cannon_loop 2534 14.6 1.054 1.070 55.624 57.680
cp_fm_upper_to_full 106 14.8 33.968 48.416 33.968 48.416
ot_mini 118 10.6 0.001 0.001 45.092 45.213
rebuild_ks_matrix 129 8.3 0.001 0.001 34.095 34.250
qs_ks_build_kohn_sham_matrix 129 9.3 0.018 0.018 34.094 34.250
mp_waitall_1 104780 16.8 28.831 34.215 28.831 34.215
qs_ks_update_qs_env 129 7.6 0.001 0.001 31.735 31.877
dbcsr_complete_redistribute 397 12.7 3.815 3.872 22.089 30.595
copy_fm_to_dbcsr 210 11.7 0.001 0.001 18.509 26.968
qs_ot_get_derivative 118 11.6 0.002 0.002 24.709 24.806
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 16.015 24.350
qs_ot_get_p 129 10.4 0.002 0.002 24.009 24.119
mp_alltoall_i22 720 14.1 13.804 22.407 13.804 22.407
multiply_cannon_metrocomm3 10136 15.6 0.024 0.026 19.310 21.290
make_m2s 5068 13.6 0.075 0.077 19.109 20.811
ot_diis_step 118 11.6 0.022 0.023 20.333 20.333
make_images 5068 14.6 3.098 3.291 18.626 20.326
qs_ot_p2m_diag 84 11.4 0.890 0.896 19.838 19.867
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.463 19.816
apply_single 129 13.6 0.001 0.001 19.463 19.815
cp_fm_cholesky_invert 11 10.9 18.374 18.387 18.374 18.387
multiply_cannon_multrec 10136 15.6 10.406 12.239 18.243 18.338
cp_dbcsr_syevd 84 12.4 0.006 0.006 18.020 18.023
sum_up_and_integrate 129 10.3 0.002 0.002 15.839 15.930
integrate_v_rspace 129 11.3 0.004 0.005 15.776 15.867
qs_rho_update_rho_low 129 7.7 0.001 0.001 15.855 15.866
calculate_rho_elec 129 8.7 0.486 0.486 15.854 15.865
cp_fm_diag_elpa 84 13.4 0.000 0.000 14.793 14.793
cp_fm_diag_elpa_base 84 14.4 11.941 13.004 14.788 14.788
multiply_cannon_sync_h2d 10136 15.6 14.421 14.463 14.421 14.463
hybrid_alltoall_any 5255 16.5 1.318 3.068 11.052 13.513
make_images_data 5068 15.6 0.063 0.068 10.805 13.201
init_scf_run 11 5.9 0.000 0.001 12.159 12.160
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.159 12.160
fft_wrap_pw1pw2 1301 11.7 0.021 0.021 10.013 10.027
qs_ot_get_derivative_diag 78 12.4 0.003 0.003 9.944 10.023
dbcsr_mm_accdrv_process 20954 16.1 4.287 6.112 7.586 9.443
fft_wrap_pw1pw2_140 527 12.2 0.830 0.832 8.862 8.877
wfi_extrapolate 11 7.9 0.001 0.001 8.871 8.871
grid_integrate_task_list 129 12.3 8.619 8.810 8.619 8.810
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 8.155 8.155
cp_fm_cholesky_decompose 22 10.9 7.344 7.401 7.344 7.401
fft3d_ps 1301 13.7 4.016 4.029 7.304 7.318
mp_alltoall_d11v 2429 14.1 7.167 7.296 7.167 7.296
calculate_dm_sparse 129 9.5 0.001 0.001 6.920 6.974
density_rs2pw 129 9.7 0.005 0.005 6.889 6.956
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.638 6.708
grid_collocate_task_list 129 9.7 6.459 6.533 6.459 6.533
copy_dbcsr_to_fm 187 11.8 0.004 0.004 6.254 6.371
qs_env_update_s_mstruct 11 6.9 0.000 0.000 5.011 5.208
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.601 5.013
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=247.115000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2606.090909, yerr=151.386594
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 1.270301E+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 0.037 0.095 85.034 85.036
qs_energies 1 2.0 0.000 0.001 84.329 84.342
ls_scf 1 3.0 0.000 0.002 83.399 83.412
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.457 72.644
multiply_cannon 111 7.7 0.017 0.020 55.863 56.963
multiply_cannon_loop 111 8.7 0.228 0.247 52.506 53.801
ls_scf_main 1 4.0 0.000 0.002 52.285 52.286
density_matrix_trs4 2 5.0 0.002 0.003 46.746 46.818
ls_scf_init_scf 1 4.0 0.000 0.001 28.068 28.069
ls_scf_init_matrix_S 1 5.0 0.000 0.000 26.902 26.976
mp_waitall_1 11031 10.9 22.431 25.868 22.431 25.868
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 24.834 24.851
multiply_cannon_multrec 2664 9.7 8.183 8.990 15.562 17.412
multiply_cannon_sync_h2d 2664 9.7 13.569 15.876 13.569 15.876
make_m2s 222 7.7 0.009 0.011 13.064 13.455
make_images 222 8.7 0.099 0.109 13.042 13.434
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.741 12.779
make_images_data 222 9.7 0.004 0.005 7.623 8.107
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.413 8.030
dbcsr_mm_accdrv_process 4760 10.4 0.595 0.722 6.997 8.006
hybrid_alltoall_any 227 10.6 0.216 1.834 6.585 7.625
dbcsr_mm_accdrv_process_sort 4760 11.4 6.199 7.102 6.199 7.102
calculate_norms 4752 9.8 5.500 6.163 5.500 6.163
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.032 5.191
mp_sum_l 887 5.1 2.991 4.683 2.991 4.683
make_images_sizes 222 9.7 0.000 0.000 0.690 3.686
mp_alltoall_i44 222 10.7 0.690 3.685 0.690 3.685
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.261 3.499
arnoldi_extremal 4 6.8 0.000 0.000 3.171 3.201
arnoldi_normal_ev 4 7.8 0.001 0.002 3.171 3.201
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.049 3.195
mp_irecv_dv 6231 10.9 2.032 3.176 2.032 3.176
build_subspace 16 8.4 0.009 0.012 3.082 3.083
ls_scf_post 1 4.0 0.000 0.002 3.046 3.059
ls_scf_store_result 1 5.0 0.000 0.000 2.849 2.888
dbcsr_special_finalize 555 9.7 0.005 0.006 2.393 2.778
dbcsr_merge_single_wm 555 10.7 0.455 0.576 2.384 2.769
make_images_pack 222 9.7 2.212 2.634 2.213 2.636
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.316 2.550
dbcsr_sort_data 658 11.4 2.188 2.507 2.188 2.507
dbcsr_matrix_vector_mult_local 304 10.0 2.071 2.456 2.074 2.457
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.295 2.391
buffer_matrices_ensure_size 222 8.7 1.742 2.101 1.742 2.101
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.815 1.816
rebuild_ks_matrix 3 7.3 0.001 0.008 1.803 1.805
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.008 1.802 1.804
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.036000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1137.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 2.168582E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 106560
MPI messages size (bytes):
total size 2.699093E+12
min size 0.000000E+00
max size 72.286792E+06
average size 25.329324E+06
MPI breakdown and total messages size (bytes):
size <= 128 23040 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 3264 325830144
131072 < size <= 4194304 5280 3328561104
4194304 < size <= 16777216 12709 156766962056
16777216 < size 62267 2538670978840
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 266673.
MP_Allreduce 3138 10075.
MP_Sync 4
MP_Alltoall 47 15335933.
MP_SendRecv 141 57600.
MP_ISendRecv 141 57600.
MP_Wait 687
MP_ISend 462 414589.
MP_IRecv 462 413870.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.027 0.040 90.424 90.425
qs_energies 1 2.0 0.000 0.000 89.976 89.980
ls_scf 1 3.0 0.000 0.000 88.650 88.654
dbcsr_multiply_generic 111 6.7 0.015 0.016 74.829 75.135
multiply_cannon 111 7.7 0.028 0.042 52.991 57.907
ls_scf_main 1 4.0 0.000 0.000 55.072 55.079
multiply_cannon_loop 111 8.7 0.135 0.147 50.175 53.873
density_matrix_trs4 2 5.0 0.002 0.003 49.389 49.599
mp_waitall_1 9105 10.9 21.213 30.604 21.213 30.604
ls_scf_init_scf 1 4.0 0.000 0.001 29.857 29.859
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.666 28.770
multiply_cannon_multrec 1332 9.7 13.292 17.268 22.564 27.643
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 26.300 26.310
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.895 21.143
make_m2s 222 7.7 0.006 0.007 15.238 15.772
make_images 222 8.7 1.367 1.686 15.208 15.741
dbcsr_mm_accdrv_process 4041 10.4 0.351 0.545 8.871 10.394
dbcsr_mm_accdrv_process_sort 4041 11.4 8.384 9.849 8.384 9.849
make_images_data 222 9.7 0.004 0.004 8.833 9.763
hybrid_alltoall_any 227 10.6 0.540 2.548 8.195 9.525
mp_sum_l 887 5.1 5.118 8.679 5.118 8.679
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.233 7.862
mp_irecv_dv 3311 11.0 3.212 7.811 3.212 7.811
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.901 6.767
calculate_norms 2376 9.8 6.050 6.682 6.050 6.682
multiply_cannon_sync_h2d 1332 9.7 4.815 6.172 4.815 6.172
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.942 5.139
arnoldi_extremal 4 6.8 0.000 0.000 4.672 4.689
arnoldi_normal_ev 4 7.8 0.001 0.004 4.672 4.689
build_subspace 16 8.4 0.014 0.021 4.425 4.428
ls_scf_post 1 4.0 0.000 0.000 3.721 3.725
ls_scf_store_result 1 5.0 0.000 0.000 3.440 3.545
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.173 3.404
dbcsr_matrix_vector_mult_local 304 10.0 2.775 3.255 2.778 3.257
mp_allgather_i34 111 8.7 0.812 3.089 0.812 3.089
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.596 2.696
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 1.128 2.587
dbcsr_data_new 4174 10.1 2.112 2.405 2.112 2.405
make_images_pack 222 9.7 1.821 2.120 1.824 2.122
dbcsr_sort_data 436 11.2 1.867 2.092 1.867 2.092
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.882 1.884
rebuild_ks_matrix 3 7.3 0.000 0.000 1.869 1.871
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.869 1.871
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.425000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1830.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 2.890871E+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 0.025 0.045 92.721 92.722
qs_energies 1 2.0 0.000 0.000 92.164 92.167
ls_scf 1 3.0 0.000 0.000 90.752 90.755
dbcsr_multiply_generic 111 6.7 0.016 0.016 75.419 75.775
ls_scf_main 1 4.0 0.000 0.000 56.845 56.850
multiply_cannon 111 7.7 0.031 0.044 52.145 56.473
multiply_cannon_loop 111 8.7 0.116 0.129 49.370 53.780
density_matrix_trs4 2 5.0 0.002 0.003 50.896 51.129
mp_waitall_1 7281 11.0 23.725 34.144 23.725 34.144
ls_scf_init_scf 1 4.0 0.000 0.001 30.250 30.252
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.066 29.135
matrix_sqrt_Newton_Schulz 2 6.5 0.004 0.010 26.739 26.750
multiply_cannon_multrec 888 9.7 12.660 15.003 21.246 24.324
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 11.262 23.734
make_m2s 222 7.7 0.006 0.008 16.447 17.183
make_images 222 8.7 1.581 1.858 16.409 17.142
make_images_data 222 9.7 0.004 0.004 9.601 10.664
hybrid_alltoall_any 227 10.6 0.639 2.942 9.125 10.336
dbcsr_mm_accdrv_process 3754 10.4 0.326 0.498 8.091 9.354
dbcsr_mm_accdrv_process_sort 3754 11.4 7.653 8.856 7.653 8.856
mp_sum_l 887 5.1 5.117 8.624 5.117 8.624
multiply_cannon_sync_h2d 888 9.7 6.079 7.502 6.079 7.502
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.469 7.198
mp_irecv_dv 2335 11.1 2.453 7.156 2.453 7.156
multiply_cannon_metrocomm1 888 9.7 0.002 0.003 3.505 7.083
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.952 6.834
arnoldi_extremal 4 6.8 0.000 0.000 5.166 5.183
arnoldi_normal_ev 4 7.8 0.001 0.004 5.166 5.183
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.778 5.013
build_subspace 16 8.4 0.014 0.020 4.852 4.857
calculate_norms 1584 9.8 4.347 4.756 4.347 4.756
mp_allgather_i34 111 8.7 0.894 3.833 0.894 3.833
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.476 3.822
ls_scf_post 1 4.0 0.000 0.000 3.656 3.662
dbcsr_matrix_vector_mult_local 304 10.0 3.050 3.648 3.052 3.650
ls_scf_store_result 1 5.0 0.000 0.000 3.400 3.483
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.834 2.930
dbcsr_data_new 4116 9.9 2.116 2.457 2.116 2.457
dbcsr_sort_data 325 11.1 1.888 2.123 1.888 2.123
make_images_sizes 222 9.7 0.000 0.000 1.003 2.109
mp_alltoall_i44 222 10.7 1.003 2.109 1.003 2.109
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.913 1.915
rebuild_ks_matrix 3 7.3 0.000 0.000 1.895 1.897
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.895 1.897
make_images_pack 222 9.7 1.626 1.877 1.629 1.880
dbcsr_finalize 304 7.8 0.026 0.032 1.609 1.858
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.722000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2304.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 3.386728E+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 0.036 0.048 99.476 99.477
qs_energies 1 2.0 0.000 0.001 98.848 98.854
ls_scf 1 3.0 0.000 0.001 97.148 97.153
dbcsr_multiply_generic 111 6.7 0.017 0.017 80.860 81.115
multiply_cannon 111 7.7 0.043 0.081 54.317 58.982
ls_scf_main 1 4.0 0.000 0.001 58.592 58.593
density_matrix_trs4 2 5.0 0.002 0.004 52.443 52.576
multiply_cannon_loop 111 8.7 0.153 0.166 49.222 51.754
ls_scf_init_scf 1 4.0 0.000 0.002 35.307 35.309
ls_scf_init_matrix_S 1 5.0 0.000 0.003 34.087 34.158
mp_waitall_1 6369 11.0 22.773 31.830 22.773 31.830
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 31.601 31.613
multiply_cannon_multrec 1332 9.7 14.228 16.883 22.128 25.126
make_m2s 222 7.7 0.007 0.008 20.967 22.349
make_images 222 8.7 3.140 3.616 20.917 22.301
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.328 18.417
make_images_data 222 9.7 0.004 0.004 11.680 13.414
hybrid_alltoall_any 227 10.6 0.796 3.780 11.067 12.992
dbcsr_mm_accdrv_process 3641 10.4 0.306 0.486 7.542 9.085
dbcsr_mm_accdrv_process_sort 3641 11.4 7.099 8.585 7.099 8.585
mp_sum_l 887 5.1 3.992 7.627 3.992 7.627
multiply_cannon_sync_h2d 1332 9.7 5.514 6.113 5.514 6.113
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.098 6.065
mp_irecv_dv 3229 10.9 2.073 5.989 2.073 5.989
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.026 5.986
arnoldi_extremal 4 6.8 0.000 0.000 5.272 5.285
arnoldi_normal_ev 4 7.8 0.001 0.005 5.272 5.285
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.591 5.124
build_subspace 16 8.4 0.014 0.021 4.946 4.953
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.596 4.794
mp_allgather_i34 111 8.7 2.213 4.642 2.213 4.642
calculate_norms 2376 9.8 4.168 4.505 4.168 4.505
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.633 3.947
dbcsr_matrix_vector_mult_local 304 10.0 3.240 3.735 3.242 3.737
compute_matrix_preconditioner 1 6.0 0.001 0.001 3.490 3.496
dbcsr_sort_data 658 11.4 3.090 3.345 3.090 3.345
ls_scf_post 1 4.0 0.000 0.003 3.250 3.255
dbcsr_special_finalize 555 9.7 0.006 0.007 2.840 3.153
dbcsr_merge_single_wm 555 10.7 0.538 0.655 2.831 3.144
ls_scf_store_result 1 5.0 0.000 0.000 2.973 3.039
acc_transpose_blocks 1332 9.7 0.008 0.008 2.551 3.037
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.993 3.028
acc_transpose_blocks_kernels 1332 10.7 0.018 0.019 2.439 2.924
jit_kernel_transpose 1 13.0 2.421 2.906 2.421 2.906
dbcsr_data_release 10477 10.7 1.578 2.407 1.578 2.407
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.477000, 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/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 4.843602E+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 0.038 0.056 91.778 91.779
qs_energies 1 2.0 0.000 0.000 90.965 90.969
ls_scf 1 3.0 0.000 0.000 89.034 89.039
dbcsr_multiply_generic 111 6.7 0.017 0.018 70.556 70.774
ls_scf_main 1 4.0 0.000 0.000 56.381 56.382
multiply_cannon 111 7.7 0.073 0.149 52.531 55.482
multiply_cannon_loop 111 8.7 0.088 0.092 49.996 51.085
density_matrix_trs4 2 5.0 0.002 0.003 49.372 49.446
ls_scf_init_scf 1 4.0 0.000 0.001 29.290 29.295
mp_waitall_1 5436 11.0 24.227 28.649 24.227 28.649
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.053 28.099
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.967 25.975
multiply_cannon_multrec 444 9.7 13.818 16.390 20.877 21.977
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.287 15.488
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.614 14.621
make_m2s 222 7.7 0.005 0.005 13.388 14.311
make_images 222 8.7 2.038 2.476 13.321 14.241
make_images_data 222 9.7 0.003 0.004 8.143 9.582
hybrid_alltoall_any 227 10.6 0.800 3.807 8.092 9.401
multiply_cannon_sync_h2d 444 9.7 6.761 8.067 6.761 8.067
dbcsr_mm_accdrv_process 3003 10.4 0.354 0.404 6.756 7.940
dbcsr_mm_accdrv_process_sort 3003 11.4 6.391 7.536 6.391 7.536
arnoldi_extremal 4 6.8 0.000 0.000 5.880 5.890
arnoldi_normal_ev 4 7.8 0.001 0.004 5.880 5.890
build_subspace 16 8.4 0.015 0.020 5.488 5.496
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.444 4.663
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.233 4.411
dbcsr_matrix_vector_mult_local 304 10.0 3.738 4.211 3.740 4.213
mp_sum_l 887 5.1 2.641 4.072 2.641 4.072
calculate_norms 792 9.8 3.625 3.711 3.625 3.711
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.497 3.679
mp_irecv_dv 1241 11.2 1.483 3.642 1.483 3.642
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.516 3.597
mp_allgather_i34 111 8.7 1.120 3.495 1.120 3.495
ls_scf_post 1 4.0 0.000 0.000 3.363 3.368
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.878 3.342
make_images_sizes 222 9.7 0.000 0.000 0.861 3.280
mp_alltoall_i44 222 10.7 0.861 3.280 0.861 3.280
ls_scf_store_result 1 5.0 0.000 0.000 3.151 3.190
dbcsr_finalize 304 7.8 0.062 0.076 2.199 2.262
dbcsr_data_new 4608 9.7 1.794 2.241 1.794 2.241
dbcsr_merge_all 275 8.9 0.477 0.523 2.055 2.101
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 2.001 2.002
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.004 2.001 2.002
qs_energies_init_hamiltonians 1 3.0 0.001 0.004 1.916 1.916
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.779000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3797.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 9.060356E+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 0.082 0.135 105.049 105.049
qs_energies 1 2.0 0.000 0.000 103.677 103.683
ls_scf 1 3.0 0.000 0.000 100.714 100.720
dbcsr_multiply_generic 111 6.7 0.024 0.028 74.644 74.786
ls_scf_main 1 4.0 0.000 0.000 63.481 63.481
density_matrix_trs4 2 5.0 0.002 0.003 54.711 54.776
multiply_cannon 111 7.7 0.153 0.188 48.206 50.060
multiply_cannon_loop 111 8.7 0.097 0.098 45.253 46.085
ls_scf_init_scf 1 4.0 0.000 0.001 33.442 33.443
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.048 32.070
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.341 29.349
mp_waitall_1 4527 11.1 21.720 25.565 21.720 25.565
make_m2s 222 7.7 0.005 0.005 22.673 23.742
make_images 222 8.7 3.575 3.864 22.566 23.633
multiply_cannon_multrec 444 9.7 17.832 18.498 22.471 23.118
hybrid_alltoall_any 227 10.6 1.657 3.613 12.853 15.834
make_images_data 222 9.7 0.003 0.004 13.074 15.190
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.053 10.721
multiply_cannon_sync_h2d 444 9.7 8.769 8.866 8.769 8.866
arnoldi_extremal 4 6.8 0.000 0.000 7.471 7.481
arnoldi_normal_ev 4 7.8 0.002 0.008 7.471 7.481
build_subspace 16 8.4 0.026 0.037 6.927 6.943
dbcsr_matrix_vector_mult 304 9.0 0.017 0.035 5.553 5.698
dbcsr_matrix_vector_mult_local 304 10.0 5.116 5.424 5.119 5.427
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.850 5.101
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.905 4.992
dbcsr_mm_accdrv_process 1814 10.4 0.268 0.364 4.452 4.585
dbcsr_mm_accdrv_process_sort 1814 11.4 4.113 4.245 4.113 4.245
ls_scf_post 1 4.0 0.000 0.000 3.791 3.798
make_images_sizes 222 9.7 0.000 0.000 1.466 3.579
mp_alltoall_i44 222 10.7 1.466 3.579 1.466 3.579
ls_scf_store_result 1 5.0 0.000 0.000 3.515 3.555
mp_allgather_i34 111 8.7 1.076 3.436 1.076 3.436
calculate_norms 792 9.8 3.254 3.327 3.254 3.327
dbcsr_finalize 304 7.8 0.082 0.089 3.078 3.163
dbcsr_merge_all 275 8.9 0.881 0.915 2.865 2.943
qs_energies_init_hamiltonians 1 3.0 0.001 0.002 2.932 2.932
dbcsr_complete_redistribute 5 7.6 1.423 1.466 2.735 2.843
matrix_ls_to_qs 2 6.0 0.000 0.000 2.394 2.509
dbcsr_sort_data 325 11.1 2.443 2.496 2.443 2.496
dbcsr_new_transposed 4 7.5 0.248 0.268 2.308 2.315
dbcsr_data_new 6591 9.6 1.822 2.294 1.822 2.294
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.277 2.278
dbcsr_frobenius_norm 74 6.6 2.056 2.131 2.211 2.249
rebuild_ks_matrix 3 7.3 0.000 0.000 2.210 2.212
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.003 2.210 2.212
dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.205
dbcsr_add_anytype 103 7.2 0.859 0.891 2.123 2.205
dbcsr_data_release 12724 10.6 1.977 2.178 1.977 2.178
mp_sum_l 887 5.1 1.373 2.123 1.373 2.123
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.049000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7211.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5f6c7e94cf466f5c887cb267571013f7bc5f1114_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 586.809344E+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 4215596.
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 0.033 0.115 225.700 225.702
qs_mol_dyn_low 1 2.0 0.005 0.014 224.601 224.624
qs_forces 5 3.8 0.004 0.011 224.523 224.526
qs_energies 5 4.8 0.003 0.033 221.607 221.624
scf_env_do_scf 5 5.8 0.001 0.005 208.852 208.852
scf_env_do_scf_inner_loop 105 6.6 0.003 0.008 184.289 184.290
qs_scf_new_mos 105 7.6 0.000 0.001 144.659 144.825
qs_scf_loop_do_ot 105 8.6 0.001 0.001 144.659 144.824
ot_scf_mini 105 9.6 0.003 0.004 134.644 134.838
dbcsr_multiply_generic 1445 12.2 0.129 0.137 133.345 133.882
multiply_cannon 1445 13.2 0.275 0.285 114.006 115.751
multiply_cannon_loop 1445 14.2 2.860 2.989 112.330 113.643
velocity_verlet 4 3.0 0.001 0.005 105.087 105.087
ot_mini 105 10.6 0.001 0.001 60.493 60.601
multiply_cannon_multrec 69360 15.2 29.653 34.582 39.579 44.564
qs_ot_get_p 112 10.4 0.001 0.001 43.906 44.188
mp_waitall_1 488190 16.1 35.199 42.195 35.199 42.195
qs_ot_get_derivative 55 11.6 0.001 0.001 38.713 38.851
multiply_cannon_sync_h2d 69360 15.2 29.159 33.138 29.159 33.138
multiply_cannon_metrocomm3 69360 15.2 0.203 0.212 26.041 33.078
qs_ot_p2m_diag 40 11.0 0.020 0.031 32.637 32.717
cp_dbcsr_syevd 40 12.0 0.002 0.002 29.369 29.370
rebuild_ks_matrix 110 8.4 0.000 0.000 28.505 28.660
qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.017 28.504 28.659
qs_ks_update_qs_env 112 7.6 0.001 0.001 26.181 26.329
init_scf_loop 7 6.6 0.000 0.005 24.525 24.526
cp_fm_syevd 40 13.0 0.000 0.000 24.150 24.316
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.002 23.273
apply_single 62 13.6 0.000 0.000 23.002 23.273
ot_new_cg_direction 55 11.6 0.001 0.001 21.048 21.048
prepare_preconditioner 7 7.6 0.000 0.000 19.775 19.803
make_preconditioner 7 8.6 0.000 0.003 19.775 19.803
cp_fm_redistribute_end 40 14.0 9.757 19.444 9.772 19.450
cp_fm_syevd_base 40 14.0 9.665 19.351 9.665 19.351
qs_rho_update_rho_low 110 7.6 0.000 0.001 16.755 17.207
calculate_rho_elec 110 8.6 0.028 0.031 16.754 17.207
qs_ot_get_orbitals 105 10.6 0.001 0.001 15.047 15.247
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.936 14.022
mp_sum_l 4764 12.2 12.416 13.292 12.416 13.292
make_full_inverse_cholesky 7 9.6 0.000 0.000 12.597 12.658
calculate_dm_sparse 110 9.5 0.000 0.001 11.572 11.721
density_rs2pw 110 9.6 0.004 0.005 10.862 11.215
fft_wrap_pw1pw2 1425 12.5 0.019 0.023 10.637 10.809
dbcsr_mm_accdrv_process 154766 15.8 6.319 6.505 9.793 10.589
init_scf_run 5 5.8 0.000 0.001 10.499 10.500
scf_env_initial_rho_setup 5 6.8 0.002 0.003 10.499 10.500
qs_ot_get_derivative_diag 18 12.0 0.000 0.000 10.334 10.389
qs_vxc_create 110 10.4 0.002 0.004 9.874 9.891
check_diag 80 13.5 8.558 8.872 9.381 9.548
fft_wrap_pw1pw2_240 915 14.0 0.196 0.214 9.285 9.442
cp_fm_cholesky_invert 7 10.6 8.449 8.467 8.449 8.467
fft3d_pb 915 15.0 2.245 2.424 8.257 8.412
sum_up_and_integrate 60 10.3 0.001 0.004 8.395 8.403
integrate_v_rspace 60 11.3 0.002 0.007 8.377 8.386
transfer_rs2pw 445 10.6 0.008 0.009 7.812 8.148
acc_transpose_blocks 69360 15.2 0.343 0.361 6.929 7.356
xc_rho_set_and_dset_create 110 12.4 0.073 0.078 6.952 7.200
make_m2s 2890 13.2 0.079 0.088 6.472 7.057
make_images 2890 14.2 0.239 0.259 6.363 6.949
make_full_single_inverse 7 9.6 0.001 0.002 6.902 6.930
multiply_cannon_metrocomm1 69360 15.2 0.093 0.099 4.690 6.843
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 6.746 6.766
xc_vxc_pw_create 60 11.3 0.036 0.037 6.594 6.612
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.340 6.397
calculate_first_density_matrix 1 7.0 0.000 0.004 6.218 6.236
xc_pw_derive 510 13.4 0.005 0.006 5.736 5.775
mp_alltoall_z22v 2340 16.7 5.436 5.627 5.436 5.627
mp_waitany 7680 13.5 4.486 5.058 4.486 5.058
potential_pw2rs 60 12.3 0.002 0.003 4.613 4.657
acc_transpose_blocks_kernels 69360 16.2 0.856 0.893 4.193 4.542
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=225.702000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.600000, yerr=2.332381
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 5f6c7e94cf466f5c887cb267571013f7bc5f1114
Summary: empty
Status: OK