=== This is the CP2K Performance-Test ===
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GIT Revision: 7eeddba65004ce63710e802b2136684b4a3d7a4d
################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
# Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
# HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
# LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
# PLUMED 2.9.0, SPGLIB 1.16.2, LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 25.01.2024
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBGRPP := 20231215
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
#USE_DEEPMD := 2.2.7
#USE_SIRIUS := 7.5.2
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
#LIBVDWXC_VER := 0.4.0
#SPFFT_VER := 1.0.6
#SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_DEEPMD),)
USE_DEEPMD := $(strip $(USE_DEEPMD))
DEEPMD_INC := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include
DEEPMD_LIB := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib
CFLAGS += -I$(DEEPMD_INC)
DFLAGS += -D__DEEPMD
LIBS += $(DEEPMD_LIB)/libdeepmd.so
LIBS += $(DEEPMD_LIB)/libdeepmd_c.so
LIBS += $(DEEPMD_LIB)/libdeepmd_cc.so
LIBS += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op.so
LIBS += $(DEEPMD_LIB)/libdeepmd_op_cuda.so
LIBS += $(DEEPMD_LIB)/libtensorflow_cc.so.2
LIBS += $(DEEPMD_LIB)/libtensorflow_framework.so.2
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBGRPP),)
USE_LIBGRPP := $(strip $(USE_LIBGRPP))
LIBGRPP_INC := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
LIBGRPP_LIB := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
CFLAGS += -I$(LIBGRPP_INC)
DFLAGS += -D__LIBGRPP
LIBS += $(LIBGRPP_LIB)/liblibgrpp.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
LIBVDWXC_VER := $(strip $(LIBVDWXC_VER))
LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
SPFFT_VER := $(strip $(SPFFT_VER))
SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
SPLA_VER := $(strip $(SPLA_VER))
SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
ifeq ($(USE_ACC), yes)
DFLAGS += -D__OFFLOAD_GEMM
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
else
SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
endif
CFLAGS += -I$(LIBVDWXC_INC)
CFLAGS += -I$(SPFFT_INC)
CFLAGS += -I$(SPLA_INC)
CFLAGS += -I$(SIRIUS_INC)
DFLAGS += -D__LIBVDWXC
DFLAGS += -D__SPFFT
DFLAGS += -D__SPLA
DFLAGS += -D__SIRIUS
LIBS += $(SIRIUS_LIB)/libsirius.a
LIBS += $(SPLA_LIB)/libspla.a
LIBS += $(SPFFT_LIB)/libspfft.a
LIBS += $(LIBVDWXC_LIB)/libvdwxc.a
endif
ifneq ($(USE_HDF5),)
USE_HDF5 := $(strip $(USE_HDF5))
HDF5_INC := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
HDF5_LIB := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
CFLAGS += -I$(HDF5_INC)
DFLAGS += -D__HDF5
LIBS += $(HDF5_LIB)/libhdf5_fortran.a
LIBS += $(HDF5_LIB)/libhdf5_hl.a
LIBS += $(HDF5_LIB)/libhdf5.a
endif
ifneq ($(USE_COSMA),)
USE_COSMA := $(strip $(USE_COSMA))
ifeq ($(USE_ACC), yes)
USE_COSMA := $(USE_COSMA)-cuda
endif
COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
CFLAGS += -I$(COSMA_INC)
DFLAGS += -D__COSMA
LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
LIBS += $(COSMA_LIB)/libcosma.a
LIBS += $(COSMA_LIB)/libcosta.a
LIBS += $(COSMA_LIB)/libTiled-MM.a
endif
ifneq ($(USE_GSL),)
USE_GSL := $(strip $(USE_GSL))
GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
CFLAGS += -I$(GSL_INC)
DFLAGS += -D__GSL
LIBS += $(GSL_LIB)/libgsl.a
endif
CFLAGS += $(DFLAGS)
CXXFLAGS := $(CFLAGS) -std=c++11
OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11
FCFLAGS := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
FCFLAGS += -fallow-argument-mismatch
endif
FCFLAGS += -fbacktrace
FCFLAGS += -ffree-form
FCFLAGS += -ffree-line-length-none
FCFLAGS += -fno-omit-frame-pointer
FCFLAGS += -std=f2008
ifneq ($(CUDA_HOME),)
CUDA_LIB := $(CUDA_HOME)/lib64
LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
LDFLAGS := $(FCFLAGS)
endif
LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS += -lz -ldl -lpthread -lstdc++
# End
############### END ARCHITECTURE FILE ################
===== TESTS (description) =====
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 RI-RPA/RI-MP2 correlation energy
input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 15
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/01
job id: 51743616
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/02
job id: 51743617
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/03
job id: 51743619
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/04
job id: 51743622
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/05
job id: 51743623
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/06
job id: 51743624
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/07
job id: 51743625
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/08
job id: 51743626
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/09
job id: 51743627
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/10
job id: 51743628
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/11
job id: 51743629
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/12
job id: 51743630
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/13
job id: 51743631
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/14
job id: 51743632
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/15
job id: 51743634
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/16
job id: 51743635
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/17
job id: 51743636
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/18
job id: 51743637
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/19
job id: 51743638
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/20
job id: 51743639
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/21
job id: 51743640
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/22
job id: 51743641
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/23
job id: 51743642
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/24
job id: 51743643
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/25
job id: 51743644
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/26
job id: 51743645
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/27
job id: 51743646
--- 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/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 0.023 0.055 138.708 138.709
farming_run 1 2.0 138.026 138.027 138.654 138.658
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.545105E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 2592
MPI messages size (bytes):
total size 1.140326E+09
min size 0.000000E+00
max size 1.663488E+06
average size 439.940750E+03
MPI breakdown and total messages size (bytes):
size <= 128 132 0
128 < size <= 8192 348 2850816
8192 < size <= 32768 0 0
32768 < size <= 131072 1536 179306496
131072 < size <= 4194304 576 958169088
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 2308 54.
MP_Alltoall 4670 822215.
MP_ISend 2604 90577.
MP_IRecv 2604 90574.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 230 1134128.
MP_Allreduce 571 1938539.
MP_Sync 25
MP_Alltoall 38 9316958.
MP_SendRecv 120 384007.
MP_ISendRecv 45 235435.
MP_Wait 191
MP_comm_split 10
MP_ISend 127 3867574.
MP_IRecv 127 3866554.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.005 0.025 119.535 119.535
qs_energies 1 2.0 0.000 0.000 119.335 119.338
mp2_main 1 3.0 0.000 0.000 117.219 117.222
mp2_gpw_main 1 4.0 0.028 0.036 116.175 116.178
mp2_ri_gpw_compute_in 1 5.0 0.175 0.191 97.194 97.449
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 57.276 57.530
mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.169 43.707 48.718
get_2c_integrals 1 6.0 0.008 0.009 39.315 39.743
integrate_v_rspace 273 8.0 0.438 0.454 25.541 30.101
fft_wrap_pw1pw2 5465 10.4 0.065 0.068 28.074 28.579
grid_integrate_task_list 273 9.0 20.796 26.297 20.796 26.297
fft_wrap_pw1pw2_100 2178 11.4 1.306 1.440 25.531 26.061
compute_2c_integrals 1 7.0 0.002 0.002 21.447 21.448
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 20.885 21.166
mp2_eri_2c_integrate_gpw 1 9.0 2.385 2.410 20.884 21.163
rpa_ri_compute_en 1 5.0 0.019 0.022 18.876 19.066
cp_fm_cholesky_decompose 12 8.2 17.802 18.204 17.802 18.204
fft3d_s 5443 12.4 16.880 17.460 16.901 17.479
cholesky_decomp 1 7.0 0.000 0.000 16.705 17.112
ao_to_mo_and_store_B_mult_1 272 7.0 10.776 15.321 10.776 15.321
calculate_wavefunction 272 8.0 5.385 5.529 12.835 13.779
calc_potential_gpw 544 9.5 0.004 0.004 10.792 11.587
rpa_num_int 1 6.0 0.000 0.005 10.709 10.719
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.621 10.647
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 9.817 10.543
potential_pw2rs 545 10.0 0.106 0.107 8.556 10.344
calc_mat_Q 8 8.0 0.007 0.008 9.483 9.582
contract_S_to_Q 8 9.0 0.000 0.000 8.900 8.992
collocate_single_gaussian 272 10.0 0.038 0.040 7.874 8.611
parallel_gemm_fm 14 9.1 0.000 0.000 8.500 8.604
parallel_gemm_fm_cosma 14 10.1 8.500 8.604 8.500 8.604
create_integ_mat 1 6.0 0.013 0.027 7.819 7.828
array2fm 1 7.0 0.000 0.000 6.694 7.256
pw_gather_s 2722 12.2 4.028 4.942 4.028 4.942
pw_poisson_solve 545 10.5 0.010 0.011 4.674 4.825
pw_scatter_s 2720 12.7 4.404 4.821 4.404 4.821
pw_poisson_set 548 11.5 0.018 0.019 3.348 3.532
array2fm_buffer_send 1 8.0 2.888 3.168 2.888 3.168
pw_copy 4911 11.6 2.640 2.747 2.640 2.747
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=116.177637, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2782.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 0.058 0.066 528.809 528.810
farming_run 1 2.0 527.692 527.701 528.732 528.734
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827128576 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788821 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.270604E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 61440
MPI messages size (bytes):
total size 6.073508E+09
min size 0.000000E+00
max size 642.960000E+03
average size 98.852664E+03
MPI breakdown and total messages size (bytes):
size <= 128 32004 0
128 < size <= 8192 1820 14909440
8192 < size <= 32768 0 0
32768 < size <= 131072 18640 1081442304
131072 < size <= 4194304 8976 4977156096
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 1003 44.
MP_Alltoall 1797 713538.
MP_ISend 3686 54943.
MP_IRecv 3622 54292.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 12
MP_Bcast 757 478553.
MP_Allreduce 2021 21391.
MP_Sync 37
MP_Alltoall 77
MP_SendRecv 2876 2171486.
MP_ISendRecv 1034 172620.
MP_Wait 1346
MP_comm_split 7
MP_ISend 264 362227.
MP_IRecv 264 362718.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.030 324.584 324.584
qs_energies 1 2.0 0.002 0.012 324.367 324.367
mp2_main 1 3.0 0.001 0.013 209.566 209.568
mp2_gpw_main 1 4.0 0.058 0.156 208.692 208.698
mp2_ri_gpw_compute_en 1 5.0 0.038 0.041 128.446 130.661
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.773 1.924 126.752 126.758
scf_env_do_scf 1 3.0 0.000 0.000 114.514 114.514
qs_ks_update_qs_env 5 5.0 0.000 0.000 113.646 113.653
rebuild_ks_matrix 4 6.0 0.000 0.000 113.645 113.652
qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.060 113.645 113.652
hfx_ks_matrix 4 8.0 0.001 0.001 113.298 113.301
integrate_four_center 4 9.0 0.152 0.471 113.297 113.300
mp2_ri_gpw_compute_en_expansio 172 7.0 0.463 0.498 110.900 111.961
local_gemm 172 8.0 110.436 111.499 110.436 111.499
integrate_four_center_main 4 10.0 0.098 0.492 102.255 104.888
integrate_four_center_bin 264 11.0 102.158 104.821 102.158 104.821
init_scf_loop 1 4.0 0.000 0.000 96.800 96.800
mp2_ri_gpw_compute_in 1 5.0 0.077 0.236 80.067 81.136
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.023 56.749 57.822
mp2_eri_3c_integrate_gpw 91 7.0 0.147 0.163 44.557 49.528
integrate_v_rspace 95 8.0 0.399 0.563 28.194 32.996
fft_wrap_pw1pw2 1868 10.4 0.029 0.034 30.518 31.057
fft_wrap_pw1pw2_100 730 11.4 0.647 0.743 28.224 28.823
grid_integrate_task_list 95 9.0 23.487 28.489 23.487 28.489
ao_to_mo_and_store_B_mult_1 91 7.0 10.520 28.408 10.520 28.408
get_2c_integrals 1 6.0 0.003 0.022 23.214 23.248
compute_2c_integrals 1 7.0 0.004 0.017 22.193 22.206
compute_2c_integrals_loop_lm 1 8.0 0.003 0.013 21.759 22.068
mp2_eri_2c_integrate_gpw 1 9.0 1.721 1.799 21.757 22.067
fft3d_s 1823 12.4 19.213 20.125 19.226 20.138
scf_env_do_scf_inner_loop 4 4.0 0.000 0.001 17.711 17.711
calc_potential_gpw 182 9.5 0.002 0.002 12.412 13.485
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 10.743 11.446
calculate_wavefunction 91 8.0 2.018 2.051 10.038 10.823
potential_pw2rs 186 10.0 0.033 0.035 9.032 10.392
mp2_ri_gpw_compute_en_comm 22 7.0 0.496 0.525 7.976 9.099
collocate_single_gaussian 91 10.0 0.018 0.033 8.306 8.940
mp_sync 37 10.5 3.022 7.703 3.022 7.703
mp_sendrecv_dm3 2068 8.0 6.020 7.209 6.020 7.209
integrate_four_center_load 4 10.0 0.000 0.000 6.754 6.758
hfx_load_balance 1 11.0 0.000 0.000 6.754 6.758
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=208.686802, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1525.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 445.419520E+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 0.030 0.077 53.973 53.981
qs_mol_dyn_low 1 2.0 0.023 0.090 53.639 53.656
qs_forces 11 3.9 0.002 0.002 53.430 53.447
qs_energies 11 4.9 0.005 0.025 51.913 51.957
scf_env_do_scf 11 5.9 0.001 0.005 45.419 45.421
scf_env_do_scf_inner_loop 108 6.5 0.004 0.018 43.297 43.298
qs_scf_new_mos 108 7.5 0.000 0.001 33.316 33.590
qs_scf_loop_do_ot 108 8.5 0.001 0.001 33.316 33.589
dbcsr_multiply_generic 2286 12.5 0.092 0.098 33.158 33.578
ot_scf_mini 108 9.5 0.002 0.003 31.641 31.803
multiply_cannon 2286 13.5 0.192 0.200 26.080 27.633
multiply_cannon_loop 2286 14.5 1.811 1.919 25.404 26.974
velocity_verlet 10 3.0 0.012 0.047 26.262 26.266
ot_mini 108 10.5 0.001 0.001 18.848 19.106
qs_ot_get_derivative 108 11.5 0.001 0.001 15.935 16.125
mp_waitall_1 245248 16.5 8.260 14.256 8.260 14.256
multiply_cannon_metrocomm3 54864 15.5 0.071 0.077 5.906 12.552
multiply_cannon_multrec 54864 15.5 3.677 5.803 7.651 10.995
qs_ot_get_p 119 10.4 0.001 0.001 8.180 8.490
rebuild_ks_matrix 119 8.3 0.000 0.000 7.866 8.021
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.042 7.866 8.020
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.932 7.076
mp_sum_l 7287 12.8 5.144 6.768 5.144 6.768
multiply_cannon_sync_h2d 54864 15.5 5.179 6.198 5.179 6.198
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.500 5.995
dbcsr_mm_accdrv_process 76910 16.1 1.810 2.850 3.887 5.547
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.261 5.308
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.095 5.186
init_scf_run 11 5.9 0.000 0.001 5.003 5.004
scf_env_initial_rho_setup 11 6.9 0.001 0.006 5.003 5.003
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.497 4.498
sum_up_and_integrate 119 10.3 0.001 0.002 4.415 4.421
integrate_v_rspace 119 11.3 0.002 0.003 4.404 4.411
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.286 4.287
cp_fm_redistribute_end 50 14.0 2.188 4.259 2.195 4.263
qs_rho_update_rho_low 119 7.7 0.000 0.001 4.091 4.223
calculate_rho_elec 119 8.7 0.013 0.033 4.091 4.222
cp_fm_diag_elpa_base 50 14.0 2.062 4.152 2.066 4.161
calculate_dm_sparse 119 9.5 0.000 0.000 2.999 3.143
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.943 3.142
apply_single 119 13.6 0.000 0.000 2.943 3.142
acc_transpose_blocks 54864 15.5 0.218 0.239 2.249 2.790
calculate_first_density_matrix 1 7.0 0.002 0.014 2.747 2.760
ot_diis_step 108 11.5 0.006 0.006 2.700 2.700
multiply_cannon_metrocomm1 54864 15.5 0.055 0.061 1.692 2.694
jit_kernel_multiply 13 15.8 2.014 2.639 2.014 2.639
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.430 2.514
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.271 2.273
density_rs2pw 119 9.7 0.003 0.004 2.091 2.187
wfi_extrapolate 11 7.9 0.001 0.001 2.160 2.160
grid_integrate_task_list 119 12.3 2.002 2.125 2.002 2.125
init_scf_loop 11 6.9 0.002 0.019 2.102 2.104
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.986 2.049
mp_sum_d 4139 12.0 1.354 1.939 1.354 1.939
potential_pw2rs 119 12.3 0.004 0.004 1.790 1.801
make_m2s 4572 13.5 0.053 0.056 1.643 1.687
fft_wrap_pw1pw2 1201 11.6 0.011 0.012 1.547 1.615
make_images 4572 14.5 0.132 0.138 1.561 1.606
transfer_rs2pw 487 10.6 0.006 0.007 1.442 1.586
mp_waitany 12084 13.8 1.315 1.548 1.315 1.548
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.501 1.535
mp_alltoall_d11v 2130 13.8 1.354 1.521 1.354 1.521
acc_transpose_blocks_sync 164592 16.5 1.192 1.430 1.192 1.430
grid_collocate_task_list 119 9.7 1.350 1.428 1.350 1.428
fft3d_ps 1201 13.6 0.365 0.467 1.322 1.382
transfer_pw2rs 487 13.2 0.005 0.006 1.327 1.337
fft_wrap_pw1pw2_140 487 12.2 0.048 0.053 1.187 1.256
parallel_gemm_fm 81 9.0 0.000 0.000 1.122 1.143
parallel_gemm_fm_cosma 81 10.0 1.122 1.143 1.122 1.143
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.981000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=424.181818, yerr=1.113404
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 483.115008E+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 1198614.
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 0.039 0.073 41.586 41.587
qs_mol_dyn_low 1 2.0 0.003 0.003 40.982 40.990
qs_forces 11 3.9 0.013 0.025 40.828 40.828
qs_energies 11 4.9 0.011 0.014 39.151 39.163
scf_env_do_scf 11 5.9 0.000 0.001 33.211 33.211
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 30.815 30.816
dbcsr_multiply_generic 2286 12.5 0.099 0.102 24.444 24.787
qs_scf_new_mos 108 7.5 0.001 0.001 22.366 22.604
qs_scf_loop_do_ot 108 8.5 0.001 0.001 22.366 22.604
ot_scf_mini 108 9.5 0.002 0.003 21.452 21.625
multiply_cannon 2286 13.5 0.210 0.216 17.767 20.635
multiply_cannon_loop 2286 14.5 1.190 1.247 16.625 19.696
velocity_verlet 10 3.0 0.002 0.004 18.224 18.227
ot_mini 108 10.5 0.001 0.001 13.959 14.199
mp_waitall_1 200699 16.5 5.926 12.678 5.926 12.678
qs_ot_get_derivative 108 11.5 0.001 0.001 11.602 11.775
multiply_cannon_metrocomm3 27432 15.5 0.071 0.076 4.451 11.453
multiply_cannon_multrec 27432 15.5 1.825 4.149 6.185 10.019
dbcsr_mm_accdrv_process 47894 16.0 3.565 7.098 4.277 8.148
rebuild_ks_matrix 119 8.3 0.000 0.000 6.714 6.855
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.713 6.854
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.923 6.417
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.899 6.028
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.643 5.920
apply_single 119 13.6 0.000 0.000 4.643 5.920
mp_sum_l 7287 12.8 3.642 5.917 3.642 5.917
qs_ot_get_p 119 10.4 0.001 0.002 4.577 4.809
init_scf_run 11 5.9 0.000 0.001 4.663 4.663
scf_env_initial_rho_setup 11 6.9 0.009 0.025 4.663 4.663
sum_up_and_integrate 119 10.3 0.001 0.001 3.594 3.601
integrate_v_rspace 119 11.3 0.002 0.003 3.580 3.588
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.486 3.512
calculate_rho_elec 119 8.7 0.021 0.024 3.485 3.511
calculate_first_density_matrix 1 7.0 0.000 0.000 3.161 3.171
qs_ot_p2m_diag 50 11.0 0.009 0.013 2.955 2.973
make_m2s 4572 13.5 0.051 0.053 2.584 2.911
make_images 4572 14.5 0.206 0.244 2.495 2.824
acc_transpose_blocks 27432 15.5 0.112 0.119 2.037 2.589
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.559 2.559
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.548 2.549
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.311 2.401
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.338 2.376
init_scf_loop 11 6.9 0.000 0.000 2.375 2.376
ot_diis_step 108 11.5 0.011 0.011 2.310 2.311
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.250 2.250
multiply_cannon_sync_h2d 27432 15.5 1.716 2.234 1.716 2.234
cp_fm_redistribute_end 50 14.0 1.141 2.227 1.144 2.229
cp_fm_diag_elpa_base 50 14.0 1.054 2.138 1.082 2.178
calculate_dm_sparse 119 9.5 0.000 0.001 2.051 2.132
grid_integrate_task_list 119 12.3 1.843 1.939 1.843 1.939
jit_kernel_multiply 10 16.3 0.653 1.879 0.653 1.879
density_rs2pw 119 9.7 0.003 0.004 1.786 1.855
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.627 1.656
make_images_data 4572 15.5 0.047 0.053 1.219 1.564
prepare_preconditioner 11 7.9 0.000 0.000 1.497 1.522
make_preconditioner 11 8.9 0.000 0.000 1.497 1.522
acc_transpose_blocks_kernels 27432 16.5 0.186 0.274 1.088 1.512
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.401 1.457
hybrid_alltoall_any 4725 16.4 0.053 0.116 1.090 1.451
wfi_extrapolate 11 7.9 0.001 0.001 1.434 1.434
fft3d_ps 1201 13.6 0.509 0.563 1.347 1.372
potential_pw2rs 119 12.3 0.006 0.006 1.347 1.352
grid_collocate_task_list 119 9.7 1.287 1.348 1.287 1.348
fft_wrap_pw1pw2_140 487 12.2 0.047 0.048 1.292 1.323
mp_alltoall_d11v 2130 13.8 1.185 1.321 1.185 1.321
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.244 1.254
jit_kernel_transpose 5 15.5 0.902 1.243 0.902 1.243
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.194 1.241
transfer_rs2pw 487 10.6 0.005 0.005 1.066 1.141
mp_sum_d 4139 12.0 0.544 1.012 0.544 1.012
mp_allgather_i34 2286 14.5 0.565 0.951 0.565 0.951
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.935 0.945
acc_transpose_blocks_sync 82296 16.5 0.813 0.943 0.813 0.943
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.870 0.883
transfer_pw2rs 487 13.2 0.004 0.005 0.876 0.882
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=41.587000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=460.181818, yerr=1.336085
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 512.987136E+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 0.071 0.097 34.007 34.012
qs_mol_dyn_low 1 2.0 0.003 0.004 33.408 33.426
qs_forces 11 3.9 0.016 0.020 33.325 33.330
qs_energies 11 4.9 0.002 0.002 31.757 31.759
scf_env_do_scf 11 5.9 0.000 0.001 26.846 26.846
scf_env_do_scf_inner_loop 108 6.5 0.015 0.030 24.307 24.308
dbcsr_multiply_generic 2286 12.5 0.092 0.095 18.136 18.225
qs_scf_new_mos 108 7.5 0.001 0.001 16.738 16.764
qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.738 16.763
ot_scf_mini 108 9.5 0.002 0.002 15.976 16.000
multiply_cannon 2286 13.5 0.192 0.196 14.877 15.599
velocity_verlet 10 3.0 0.026 0.029 15.234 15.235
multiply_cannon_loop 2286 14.5 0.859 0.919 14.109 14.852
ot_mini 108 10.5 0.001 0.001 10.324 10.350
qs_ot_get_derivative 108 11.5 0.001 0.001 8.817 8.841
multiply_cannon_multrec 18288 15.5 1.889 2.955 7.269 8.636
dbcsr_mm_accdrv_process 38222 16.0 5.176 6.903 5.286 6.969
rebuild_ks_matrix 119 8.3 0.000 0.000 5.944 5.958
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.943 5.958
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.229 5.241
mp_waitall_1 158411 16.6 3.581 4.917 3.581 4.917
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 4.099 4.671
init_scf_run 11 5.9 0.000 0.001 3.711 3.711
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.711 3.711
multiply_cannon_metrocomm3 18288 15.5 0.047 0.049 2.474 3.653
sum_up_and_integrate 119 10.3 0.001 0.001 3.498 3.503
integrate_v_rspace 119 11.3 0.003 0.003 3.486 3.491
qs_ot_get_p 119 10.4 0.001 0.001 3.406 3.433
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.148 3.151
calculate_rho_elec 119 8.7 0.031 0.032 3.147 3.150
init_scf_loop 11 6.9 0.000 0.000 2.522 2.522
calculate_first_density_matrix 1 7.0 0.000 0.000 2.496 2.496
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.988 2.361
apply_single 119 13.6 0.000 0.000 1.988 2.360
qs_ot_p2m_diag 50 11.0 0.012 0.013 2.280 2.286
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.980 1.981
make_m2s 4572 13.5 0.043 0.045 1.828 1.954
grid_integrate_task_list 119 12.3 1.804 1.927 1.804 1.927
calculate_dm_sparse 119 9.5 0.000 0.001 1.862 1.874
make_images 4572 14.5 0.193 0.206 1.743 1.868
density_rs2pw 119 9.7 0.003 0.003 1.722 1.830
prepare_preconditioner 11 7.9 0.000 0.000 1.772 1.775
make_preconditioner 11 8.9 0.000 0.000 1.772 1.775
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.725 1.734
cp_fm_diag_elpa_base 50 14.0 1.701 1.715 1.723 1.732
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.721 1.730
acc_transpose_blocks 18288 15.5 0.077 0.080 1.620 1.726
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.629 1.709
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.661 1.662
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.610 1.620
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.502 1.509
ot_diis_step 108 11.5 0.011 0.011 1.490 1.490
mp_sum_l 7287 12.8 1.072 1.467 1.072 1.467
grid_collocate_task_list 119 9.7 1.232 1.325 1.232 1.325
fft3d_ps 1201 13.6 0.534 0.555 1.295 1.306
potential_pw2rs 119 12.3 0.007 0.008 1.296 1.299
fft_wrap_pw1pw2_140 487 12.2 0.061 0.062 1.288 1.297
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.196 1.200
wfi_extrapolate 11 7.9 0.001 0.001 1.164 1.165
multiply_cannon_sync_h2d 18288 15.5 1.035 1.152 1.035 1.152
transfer_rs2pw 487 10.6 0.005 0.005 0.970 1.072
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.956 0.975
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.934 0.935
make_images_data 4572 15.5 0.047 0.051 0.784 0.927
hybrid_alltoall_any 4725 16.4 0.058 0.116 0.682 0.854
mp_alltoall_d11v 2130 13.8 0.692 0.845 0.692 0.845
acc_transpose_blocks_sync 54864 16.5 0.740 0.840 0.740 0.840
transfer_pw2rs 487 13.2 0.004 0.004 0.836 0.840
acc_transpose_blocks_kernels 18288 16.5 0.215 0.222 0.783 0.795
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.784 0.786
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.673 0.742
cp_fm_cholesky_invert 11 10.9 0.725 0.728 0.725 0.728
parallel_gemm_fm 81 9.0 0.000 0.000 0.702 0.705
parallel_gemm_fm_cosma 81 10.0 0.702 0.705 0.702 0.705
mp_alltoall_z22v 1201 15.6 0.614 0.684 0.614 0.684
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.012000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=489.272727, yerr=1.420045
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 555.532288E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1042416
MPI messages size (bytes):
total size 150.443262E+09
min size 0.000000E+00
max size 1.188816E+06
average size 144.321719E+03
MPI breakdown and total messages size (bytes):
size <= 128 228256 0
128 < size <= 8192 126888 1039466496
8192 < size <= 32768 191472 3137077248
32768 < size <= 131072 295800 25899827200
131072 < size <= 4194304 200000 120367247040
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63489.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 2412273.
MP_SendRecv 8211 74133.
MP_ISendRecv 8211 74133.
MP_Wait 16271
MP_ISend 7280 135929.
MP_IRecv 7280 135929.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.096 37.326 37.343
qs_mol_dyn_low 1 2.0 0.011 0.068 36.947 36.956
qs_forces 11 3.9 0.002 0.002 36.646 36.647
qs_energies 11 4.9 0.002 0.004 34.940 34.946
scf_env_do_scf 11 5.9 0.002 0.034 29.792 29.794
scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 26.394 26.394
dbcsr_multiply_generic 2286 12.5 0.099 0.101 20.568 20.669
qs_scf_new_mos 108 7.5 0.001 0.001 18.514 18.578
qs_scf_loop_do_ot 108 8.5 0.001 0.001 18.513 18.577
velocity_verlet 10 3.0 0.006 0.039 18.348 18.358
ot_scf_mini 108 9.5 0.002 0.004 17.483 17.536
multiply_cannon 2286 13.5 0.217 0.223 16.965 17.322
multiply_cannon_loop 2286 14.5 1.539 1.595 16.018 16.328
ot_mini 108 10.5 0.001 0.001 11.102 11.163
multiply_cannon_multrec 27432 15.5 2.454 3.148 9.476 10.166
qs_ot_get_derivative 108 11.5 0.001 0.001 9.243 9.298
dbcsr_mm_accdrv_process 47916 15.9 6.272 8.586 6.919 8.650
rebuild_ks_matrix 119 8.3 0.000 0.000 6.272 6.321
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.272 6.320
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.560 5.602
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.985 4.392
init_scf_run 11 5.9 0.000 0.001 3.650 3.650
scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.650 3.650
qs_ot_get_p 119 10.4 0.001 0.001 3.542 3.617
sum_up_and_integrate 119 10.3 0.001 0.001 3.427 3.436
integrate_v_rspace 119 11.3 0.002 0.003 3.416 3.425
init_scf_loop 11 6.9 0.000 0.001 3.348 3.348
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.231 3.268
calculate_rho_elec 119 8.7 0.040 0.046 3.231 3.267
mp_waitall_1 137007 16.6 2.100 3.127 2.100 3.127
prepare_preconditioner 11 7.9 0.000 0.000 2.483 2.491
make_preconditioner 11 8.9 0.000 0.001 2.483 2.491
acc_transpose_blocks 27432 15.5 0.115 0.117 2.414 2.486
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.100 2.418
make_m2s 4572 13.5 0.053 0.055 2.219 2.344
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.304 2.332
calculate_first_density_matrix 1 7.0 0.000 0.002 2.273 2.275
make_images 4572 14.5 0.272 0.332 2.113 2.236
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.110 2.232
apply_single 119 13.6 0.000 0.000 2.110 2.232
calculate_dm_sparse 119 9.5 0.000 0.000 2.134 2.182
multiply_cannon_metrocomm3 27432 15.5 0.040 0.042 1.154 2.174
qs_ot_p2m_diag 50 11.0 0.015 0.023 2.149 2.159
jit_kernel_multiply 6 15.9 0.581 1.948 0.581 1.948
grid_integrate_task_list 119 12.3 1.825 1.903 1.825 1.903
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.852 1.854
ot_diis_step 108 11.5 0.012 0.012 1.817 1.817
density_rs2pw 119 9.7 0.004 0.005 1.701 1.787
cp_dbcsr_syevd 50 12.0 0.003 0.006 1.746 1.747
fft_wrap_pw1pw2 1201 11.6 0.012 0.014 1.708 1.738
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.635 1.647
cp_fm_diag_elpa 50 13.0 0.000 0.001 1.513 1.523
acc_transpose_blocks_sync 82296 16.5 1.446 1.521 1.446 1.521
cp_fm_diag_elpa_base 50 14.0 1.477 1.494 1.509 1.518
fft_wrap_pw1pw2_140 487 12.2 0.071 0.075 1.411 1.447
fft3d_ps 1201 13.6 0.576 0.640 1.369 1.392
grid_collocate_task_list 119 9.7 1.249 1.331 1.249 1.331
wfi_extrapolate 11 7.9 0.001 0.001 1.322 1.322
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.281 1.300
mp_sum_l 7287 12.8 0.973 1.299 0.973 1.299
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.230 1.240
potential_pw2rs 119 12.3 0.008 0.009 1.236 1.239
qs_energies_init_hamiltonians 11 5.9 0.009 0.016 1.178 1.179
cp_fm_upper_to_full 72 14.2 0.809 1.145 0.809 1.145
dbcsr_complete_redistribute 329 12.2 0.130 0.190 0.792 1.056
transfer_rs2pw 487 10.6 0.004 0.005 0.927 1.017
make_images_data 4572 15.5 0.047 0.051 0.811 0.938
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.008 0.801 0.888
hybrid_alltoall_any 4725 16.4 0.066 0.156 0.690 0.873
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.598 0.861
acc_transpose_blocks_kernels 27432 16.5 0.269 0.277 0.825 0.843
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.800 0.805
mp_alltoall_d11v 2130 13.8 0.697 0.804 0.697 0.804
mp_alltoall_i22 627 13.8 0.458 0.764 0.458 0.764
transfer_pw2rs 487 13.2 0.004 0.004 0.750 0.753
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.343000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.000000, yerr=3.765875
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 622.317568E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 219456
MPI messages size (bytes):
total size 97.042514E+09
min size 0.000000E+00
max size 3.276800E+06
average size 442.195750E+03
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 101892 3336634368
32768 < size <= 131072 0 0
131072 < size <= 4194304 116112 93705670464
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 8156 20.
MP_Alltoall 8655 64935.
MP_ISend 36532 168375.
MP_IRecv 36532 168349.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3622 63488.
MP_Allreduce 10154 346.
MP_Sync 54
MP_Alltoall 1582 3682667.
MP_SendRecv 5355 94533.
MP_ISendRecv 5355 94533.
MP_Wait 11335
MP_ISend 5200 225425.
MP_IRecv 5200 225425.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.061 0.104 29.625 29.629
qs_mol_dyn_low 1 2.0 0.004 0.022 29.174 29.200
qs_forces 11 3.9 0.003 0.004 29.109 29.111
qs_energies 11 4.9 0.002 0.002 27.416 27.420
scf_env_do_scf 11 5.9 0.000 0.001 22.001 22.001
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.477 19.478
velocity_verlet 10 3.0 0.013 0.014 14.605 14.607
dbcsr_multiply_generic 2286 12.5 0.108 0.129 13.574 13.662
qs_scf_new_mos 108 7.5 0.001 0.001 11.991 12.022
qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.990 12.021
multiply_cannon 2286 13.5 0.224 0.233 10.863 11.360
ot_scf_mini 108 9.5 0.002 0.002 11.282 11.310
multiply_cannon_loop 2286 14.5 0.642 0.661 9.925 10.093
ot_mini 108 10.5 0.001 0.001 6.441 6.474
multiply_cannon_multrec 9144 15.5 1.730 1.947 6.233 6.442
rebuild_ks_matrix 119 8.3 0.000 0.000 5.704 5.723
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.704 5.723
qs_ot_get_derivative 108 11.5 0.001 0.001 5.134 5.163
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.078 5.096
dbcsr_mm_accdrv_process 12550 15.8 3.689 4.406 4.391 4.448
init_scf_run 11 5.9 0.000 0.001 3.970 3.970
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.969 3.970
sum_up_and_integrate 119 10.3 0.001 0.001 3.352 3.356
integrate_v_rspace 119 11.3 0.003 0.003 3.342 3.346
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.231 3.236
calculate_rho_elec 119 8.7 0.060 0.061 3.231 3.236
qs_ot_get_p 119 10.4 0.001 0.001 2.992 3.019
calculate_first_density_matrix 1 7.0 0.000 0.000 2.826 2.827
init_scf_loop 11 6.9 0.000 0.000 2.505 2.506
make_m2s 4572 13.5 0.033 0.035 1.897 2.041
make_images 4572 14.5 0.270 0.300 1.807 1.949
grid_integrate_task_list 119 12.3 1.864 1.945 1.864 1.945
qs_ot_p2m_diag 50 11.0 0.022 0.023 1.923 1.926
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.902 1.903
mp_waitall_1 115863 16.7 1.400 1.867 1.400 1.867
calculate_dm_sparse 119 9.5 0.000 0.000 1.834 1.854
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.756 1.775
fft_wrap_pw1pw2 1201 11.6 0.012 0.013 1.753 1.763
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.724 1.730
prepare_preconditioner 11 7.9 0.000 0.000 1.714 1.718
make_preconditioner 11 8.9 0.000 0.000 1.714 1.718
density_rs2pw 119 9.7 0.003 0.003 1.619 1.679
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.674 1.675
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.605 1.629
acc_transpose_blocks 9144 15.5 0.041 0.042 1.592 1.622
fft_wrap_pw1pw2_140 487 12.2 0.094 0.096 1.439 1.450
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.374 1.383
cp_fm_diag_elpa_base 50 14.0 1.346 1.363 1.373 1.381
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.365 1.381
fft3d_ps 1201 13.6 0.636 0.652 1.366 1.375
grid_collocate_task_list 119 9.7 1.296 1.350 1.296 1.350
ot_diis_step 108 11.5 0.013 0.013 1.294 1.294
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.234 1.258
apply_single 119 13.6 0.000 0.000 1.234 1.257
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.229 1.232
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.222 1.229
jit_kernel_multiply 6 15.3 0.663 1.199 0.663 1.199
potential_pw2rs 119 12.3 0.010 0.010 1.164 1.166
wfi_extrapolate 11 7.9 0.001 0.001 1.093 1.093
hybrid_alltoall_any 4725 16.4 0.066 0.176 0.793 1.023
make_images_data 4572 15.5 0.042 0.047 0.812 0.989
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.875 0.926
mp_alltoall_d11v 2130 13.8 0.795 0.890 0.795 0.890
transfer_rs2pw 487 10.6 0.004 0.005 0.802 0.866
cp_fm_cholesky_invert 11 10.9 0.859 0.861 0.859 0.861
acc_transpose_blocks_kernels 9144 16.5 0.117 0.119 0.823 0.832
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.823 0.829
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.747 0.750
acc_transpose_blocks_sync 27432 16.5 0.713 0.746 0.713 0.746
qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.678 0.728
jit_kernel_transpose 5 15.6 0.705 0.716 0.705 0.716
mp_allgather_i34 2286 14.5 0.247 0.688 0.247 0.688
transfer_pw2rs 487 13.2 0.003 0.004 0.663 0.666
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.351 0.652
mp_alltoall_z22v 1201 15.6 0.605 0.643 0.605 0.643
parallel_gemm_fm 81 9.0 0.000 0.000 0.609 0.611
parallel_gemm_fm_cosma 81 10.0 0.609 0.611 0.609 0.611
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.629000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.636364, yerr=4.227028
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 771.076096E+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 0.078 0.128 43.110 43.125
qs_mol_dyn_low 1 2.0 0.003 0.004 42.489 42.510
qs_forces 11 3.9 0.015 0.015 42.398 42.399
qs_energies 11 4.9 0.018 0.019 40.400 40.403
scf_env_do_scf 11 5.9 0.001 0.001 34.132 34.132
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 26.307 26.308
velocity_verlet 10 3.0 0.002 0.002 23.799 23.808
dbcsr_multiply_generic 2286 12.5 0.100 0.101 19.456 19.683
qs_scf_new_mos 108 7.5 0.001 0.001 17.153 17.249
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.152 17.249
multiply_cannon 2286 13.5 0.296 0.305 15.503 16.481
ot_scf_mini 108 9.5 0.002 0.002 16.002 16.099
multiply_cannon_loop 2286 14.5 0.859 0.889 14.255 15.234
ot_mini 108 10.5 0.001 0.001 9.743 9.858
multiply_cannon_multrec 9144 15.5 3.367 4.615 8.750 8.887
init_scf_loop 11 6.9 0.000 0.000 7.798 7.800
qs_ot_get_derivative 108 11.5 0.001 0.001 7.680 7.777
rebuild_ks_matrix 119 8.3 0.000 0.000 6.945 7.087
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 6.945 7.086
prepare_preconditioner 11 7.9 0.000 0.000 6.845 6.859
make_preconditioner 11 8.9 0.000 0.000 6.845 6.858
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.412 6.738
dbcsr_mm_accdrv_process 12550 15.8 4.521 6.491 5.245 6.536
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.264 6.392
cp_fm_upper_to_full 72 14.2 3.237 4.613 3.237 4.613
init_scf_run 11 5.9 0.000 0.001 4.199 4.199
scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.199 4.199
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.884 3.889
calculate_rho_elec 119 8.7 0.118 0.122 3.883 3.888
sum_up_and_integrate 119 10.3 0.001 0.001 3.659 3.666
integrate_v_rspace 119 11.3 0.003 0.003 3.649 3.656
qs_ot_get_p 119 10.4 0.016 0.016 3.350 3.486
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.798 3.230
mp_waitall_1 94719 16.7 2.221 3.167 2.221 3.167
dbcsr_complete_redistribute 329 12.2 0.283 0.288 1.956 2.770
calculate_first_density_matrix 1 7.0 0.000 0.000 2.757 2.759
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.243 2.554
apply_single 119 13.6 0.000 0.000 2.243 2.554
make_m2s 4572 13.5 0.037 0.037 2.377 2.525
acc_transpose_blocks 9144 15.5 0.043 0.044 2.428 2.481
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.658 2.475
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.437 2.438
make_images 4572 14.5 0.352 0.384 2.256 2.403
fft_wrap_pw1pw2 1201 11.6 0.014 0.014 2.351 2.357
mp_alltoall_i22 627 13.8 1.407 2.260 1.407 2.260
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.428 2.238
calculate_dm_sparse 119 9.5 0.000 0.000 2.217 2.232
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.180 2.218
multiply_cannon_metrocomm3 9144 15.5 0.020 0.021 1.247 2.148
grid_integrate_task_list 119 12.3 2.087 2.107 2.087 2.107
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.037 2.088
ot_diis_step 108 11.5 0.014 0.014 2.037 2.037
fft_wrap_pw1pw2_140 487 12.2 0.179 0.180 2.004 2.009
qs_ot_p2m_diag 50 11.0 0.043 0.044 1.958 1.961
density_rs2pw 119 9.7 0.003 0.003 1.906 1.936
mp_sum_l 7287 12.8 1.044 1.811 1.044 1.811
fft3d_ps 1201 13.6 0.858 0.881 1.803 1.810
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.777 1.777
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.605 1.606
grid_collocate_task_list 119 9.7 1.527 1.542 1.527 1.542
cp_fm_cholesky_invert 11 10.9 1.421 1.424 1.421 1.424
wfi_extrapolate 11 7.9 0.001 0.001 1.382 1.382
hybrid_alltoall_any 4725 16.4 0.090 0.151 1.127 1.358
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.325 1.325
cp_fm_diag_elpa_base 50 14.0 1.181 1.233 1.324 1.324
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.302 1.322
acc_transpose_blocks_kernels 9144 16.5 0.119 0.121 1.278 1.283
make_images_data 4572 15.5 0.045 0.049 1.054 1.239
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.222 1.229
mp_alltoall_d11v 2130 13.8 1.157 1.175 1.157 1.175
potential_pw2rs 119 12.3 0.013 0.014 1.167 1.169
jit_kernel_transpose 5 15.6 1.160 1.163 1.160 1.163
acc_transpose_blocks_sync 27432 16.5 1.090 1.143 1.090 1.143
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.102 1.119
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.997 1.061
jit_kernel_multiply 6 15.5 0.694 1.014 0.694 1.014
qs_create_task_list 11 7.9 0.006 0.011 0.938 0.948
generate_qs_task_list 11 8.9 0.367 0.389 0.932 0.948
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.891 0.904
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.125000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.636364, yerr=12.227188
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 497.614848E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 8483040
MPI messages size (bytes):
total size 1.160510E+12
min size 0.000000E+00
max size 1.161504E+06
average size 136.803609E+03
MPI breakdown and total messages size (bytes):
size <= 128 1836752 0
128 < size <= 8192 1040592 8524529664
8192 < size <= 32768 1486976 24362614784
32768 < size <= 131072 2491776 216971345920
131072 < size <= 4194304 1626944 910632720448
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66212.
MP_Allreduce 9776 488.
MP_Sync 52
MP_Alltoall 1938 848091.
MP_SendRecv 20900 9096.
MP_ISendRecv 20900 9096.
MP_Wait 37268
MP_ISend 14300 82312.
MP_IRecv 14300 82312.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.035 0.120 81.623 81.626
qs_mol_dyn_low 1 2.0 0.023 0.086 81.128 81.151
qs_forces 11 3.9 0.004 0.017 80.905 80.925
qs_energies 11 4.9 0.005 0.029 78.031 78.073
scf_env_do_scf 11 5.9 0.001 0.001 68.878 68.881
scf_env_do_scf_inner_loop 99 6.5 0.004 0.069 63.345 63.345
dbcsr_multiply_generic 2055 12.4 0.104 0.106 50.712 51.026
qs_scf_new_mos 99 7.5 0.000 0.001 46.623 46.757
qs_scf_loop_do_ot 99 8.5 0.001 0.001 46.622 46.757
ot_scf_mini 99 9.5 0.002 0.003 44.256 44.365
multiply_cannon 2055 13.4 0.185 0.188 42.455 43.465
velocity_verlet 10 3.0 0.031 0.115 42.589 42.595
multiply_cannon_loop 2055 14.4 1.764 1.804 41.536 42.517
ot_mini 99 10.5 0.001 0.001 26.315 26.417
qs_ot_get_derivative 99 11.5 0.001 0.001 19.509 19.594
multiply_cannon_multrec 49320 15.4 11.494 12.096 17.458 18.192
rebuild_ks_matrix 110 8.3 0.000 0.000 14.501 14.617
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.027 14.501 14.617
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.744 12.842
mp_waitall_1 220248 16.4 10.512 11.317 10.512 11.317
multiply_cannon_sync_h2d 49320 15.4 9.725 10.306 9.725 10.306
qs_ot_get_p 110 10.4 0.001 0.001 9.476 9.590
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.429 7.954
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.299 7.912
apply_single 110 13.6 0.000 0.000 7.299 7.912
multiply_cannon_metrocomm3 49320 15.4 0.083 0.086 6.482 7.549
init_scf_run 11 5.9 0.000 0.001 6.867 6.867
scf_env_initial_rho_setup 11 6.9 0.001 0.002 6.866 6.867
sum_up_and_integrate 110 10.3 0.002 0.009 6.809 6.833
integrate_v_rspace 110 11.3 0.003 0.004 6.783 6.809
ot_diis_step 99 11.5 0.005 0.006 6.612 6.613
qs_ot_p2m_diag 48 11.0 0.013 0.027 6.357 6.391
qs_rho_update_rho_low 110 7.6 0.000 0.001 5.997 6.134
calculate_rho_elec 110 8.6 0.020 0.025 5.997 6.134
dbcsr_mm_accdrv_process 87628 16.1 3.005 3.080 5.833 6.103
init_scf_loop 11 6.9 0.001 0.004 5.506 5.506
cp_dbcsr_syevd 48 12.0 0.003 0.003 5.502 5.503
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.356 5.428
cp_fm_diag_elpa 48 13.0 0.000 0.000 4.943 4.973
cp_fm_diag_elpa_base 48 14.0 4.931 4.960 4.941 4.972
mp_sum_l 6594 12.7 4.037 4.751 4.037 4.751
wfi_extrapolate 11 7.9 0.002 0.007 3.982 3.982
make_m2s 4110 13.4 0.060 0.065 3.841 3.950
make_images 4110 14.4 0.177 0.190 3.746 3.860
calculate_dm_sparse 110 9.5 0.001 0.001 3.751 3.846
multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 2.284 3.497
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.491 3.494
grid_integrate_task_list 110 12.3 3.240 3.381 3.240 3.381
prepare_preconditioner 11 7.9 0.000 0.000 3.238 3.256
make_preconditioner 11 8.9 0.000 0.001 3.238 3.256
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.177 3.227
density_rs2pw 110 9.6 0.003 0.004 3.074 3.214
qs_ot_get_orbitals 99 10.5 0.001 0.001 3.146 3.206
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.020 3.072
calculate_first_density_matrix 1 7.0 0.001 0.004 2.770 2.777
fft_wrap_pw1pw2 1111 11.6 0.014 0.018 2.599 2.664
acc_transpose_blocks 49320 15.4 0.202 0.211 2.523 2.580
jit_kernel_multiply 13 15.9 2.549 2.564 2.549 2.564
mp_alltoall_d11v 2046 13.8 2.016 2.501 2.016 2.501
potential_pw2rs 110 12.3 0.006 0.006 2.415 2.439
grid_collocate_task_list 110 9.6 2.160 2.287 2.160 2.287
fft_wrap_pw1pw2_140 451 12.1 0.093 0.099 2.214 2.280
fft3d_ps 1111 13.6 0.732 0.818 2.139 2.195
mp_waitany 14300 13.8 1.931 2.134 1.931 2.134
transfer_rs2pw 451 10.6 0.006 0.006 1.938 2.118
mp_sum_d 3893 11.9 1.421 1.987 1.421 1.987
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.909 1.929
make_images_data 4110 15.4 0.043 0.047 1.732 1.867
hybrid_alltoall_any 4261 16.3 0.084 0.484 1.498 1.735
cp_fm_cholesky_invert 11 10.9 1.729 1.733 1.729 1.733
transfer_pw2rs 451 13.1 0.006 0.007 1.697 1.710
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.680 1.703
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.626000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=470.909091, yerr=3.175318
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 589.946880E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1972800
MPI messages size (bytes):
total size 1.077520E+12
min size 0.000000E+00
max size 4.537280E+06
average size 546.188250E+03
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 222984 1826684928
8192 < size <= 32768 520356 13399818240
32768 < size <= 131072 372336 35386294272
131072 < size <= 4194304 787758 788321309808
4194304 < size <= 16777216 54450 238588003280
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66430.
MP_Allreduce 9775 566.
MP_Sync 52
MP_Alltoall 1717 3014449.
MP_SendRecv 10340 26400.
MP_ISendRecv 10340 26400.
MP_Wait 22352
MP_ISend 10164 155761.
MP_IRecv 10164 155761.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.043 0.109 69.923 69.934
qs_mol_dyn_low 1 2.0 0.003 0.004 69.237 69.262
qs_forces 11 3.9 0.015 0.019 69.171 69.172
qs_energies 11 4.9 0.002 0.003 65.829 65.844
scf_env_do_scf 11 5.9 0.000 0.001 56.586 56.589
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 49.049 49.049
dbcsr_multiply_generic 2055 12.4 0.112 0.116 38.520 38.695
velocity_verlet 10 3.0 0.003 0.005 35.923 35.924
qs_scf_new_mos 99 7.5 0.001 0.001 33.324 33.472
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.323 33.471
multiply_cannon 2055 13.4 0.224 0.242 31.892 33.075
ot_scf_mini 99 9.5 0.003 0.003 31.653 31.793
multiply_cannon_loop 2055 14.4 1.158 1.184 30.618 31.422
ot_mini 99 10.5 0.001 0.001 18.448 18.592
multiply_cannon_multrec 24660 15.4 6.973 8.636 14.091 15.571
rebuild_ks_matrix 110 8.3 0.000 0.000 13.567 13.679
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.566 13.679
qs_ot_get_derivative 99 11.5 0.001 0.001 12.683 12.823
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.940 12.040
mp_waitall_1 176588 16.5 7.491 9.869 7.491 9.869
multiply_cannon_metrocomm3 24660 15.4 0.071 0.073 5.087 7.977
init_scf_loop 11 6.9 0.000 0.000 7.503 7.503
dbcsr_mm_accdrv_process 52282 16.1 5.532 6.376 6.945 7.274
multiply_cannon_sync_h2d 24660 15.4 6.379 7.204 6.379 7.204
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.450 7.153
apply_single 110 13.6 0.000 0.001 6.449 7.153
init_scf_run 11 5.9 0.000 0.001 6.853 6.854
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.853 6.853
qs_ot_get_p 110 10.4 0.001 0.002 6.567 6.726
sum_up_and_integrate 110 10.3 0.001 0.002 6.304 6.314
integrate_v_rspace 110 11.3 0.002 0.003 6.277 6.287
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.717 5.727
calculate_rho_elec 110 8.6 0.039 0.047 5.716 5.726
ot_diis_step 99 11.5 0.010 0.010 5.717 5.718
prepare_preconditioner 11 7.9 0.000 0.000 5.492 5.515
make_preconditioner 11 8.9 0.000 0.000 5.492 5.515
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.745 5.458
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.063 5.220
make_m2s 4110 13.4 0.056 0.061 4.206 4.672
qs_ot_p2m_diag 48 11.0 0.028 0.044 4.648 4.670
make_images 4110 14.4 0.407 0.465 4.094 4.555
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.185 4.185
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.790 3.792
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.603 3.616
cp_fm_diag_elpa_base 48 14.0 3.556 3.577 3.600 3.613
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.457 3.499
wfi_extrapolate 11 7.9 0.001 0.001 3.487 3.487
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.323 3.416
grid_integrate_task_list 110 12.3 3.164 3.337 3.164 3.337
calculate_first_density_matrix 1 7.0 0.000 0.000 3.266 3.268
fft_wrap_pw1pw2 1111 11.6 0.014 0.017 3.115 3.254
density_rs2pw 110 9.6 0.004 0.004 2.956 3.168
calculate_dm_sparse 110 9.5 0.001 0.001 3.006 3.033
fft_wrap_pw1pw2_140 451 12.1 0.110 0.116 2.635 2.771
make_images_data 4110 15.4 0.048 0.053 2.265 2.744
hybrid_alltoall_any 4261 16.3 0.105 0.462 1.998 2.625
fft3d_ps 1111 13.6 1.069 1.270 2.494 2.621
cp_fm_cholesky_invert 11 10.9 2.566 2.573 2.566 2.573
acc_transpose_blocks 24660 15.4 0.113 0.117 2.516 2.556
mp_sum_l 6594 12.7 1.838 2.423 1.838 2.423
grid_collocate_task_list 110 9.6 2.168 2.331 2.168 2.331
potential_pw2rs 110 12.3 0.008 0.008 2.171 2.181
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.962 1.983
jit_kernel_multiply 10 16.3 1.043 1.965 1.043 1.965
mp_alltoall_d11v 2046 13.8 1.754 1.956 1.754 1.956
qs_energies_init_hamiltonians 11 5.9 0.000 0.002 1.888 1.901
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.790 1.803
transfer_rs2pw 451 10.6 0.007 0.007 1.467 1.739
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.568 1.577
multiply_cannon_metrocomm4 22605 15.4 0.078 0.082 0.789 1.574
mp_allgather_i34 2055 14.4 0.581 1.548 0.581 1.548
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.387 1.492
acc_transpose_blocks_kernels 24660 16.4 0.317 0.326 1.458 1.475
mp_irecv_dv 57340 16.2 0.658 1.451 0.658 1.451
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.934000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=557.909091, yerr=7.204223
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 665.120768E+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 0.073 0.119 61.556 61.576
qs_mol_dyn_low 1 2.0 0.005 0.034 60.993 61.007
qs_forces 11 3.9 0.005 0.007 60.549 60.551
qs_energies 11 4.9 0.007 0.050 57.352 57.359
scf_env_do_scf 11 5.9 0.001 0.002 49.198 49.198
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 40.644 40.644
velocity_verlet 10 3.0 0.003 0.019 32.686 32.699
dbcsr_multiply_generic 2055 12.4 0.108 0.111 29.876 30.190
qs_scf_new_mos 99 7.5 0.001 0.001 26.326 26.419
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.325 26.419
ot_scf_mini 99 9.5 0.004 0.014 25.073 25.181
multiply_cannon 2055 13.4 0.211 0.219 22.869 24.433
multiply_cannon_loop 2055 14.4 0.813 0.848 21.662 23.203
ot_mini 99 10.5 0.001 0.001 14.874 14.987
rebuild_ks_matrix 110 8.3 0.000 0.000 12.083 12.261
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.015 12.082 12.261
multiply_cannon_multrec 16440 15.4 3.619 4.769 9.953 11.570
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.630 10.793
qs_ot_get_derivative 99 11.5 0.001 0.001 10.367 10.479
mp_waitall_1 139946 16.5 7.097 10.432 7.097 10.432
init_scf_loop 11 6.9 0.001 0.004 8.520 8.521
multiply_cannon_metrocomm3 16440 15.4 0.045 0.046 4.560 8.035
dbcsr_mm_accdrv_process 34862 16.1 5.515 6.710 6.179 7.160
prepare_preconditioner 11 7.9 0.000 0.000 6.726 6.743
make_preconditioner 11 8.9 0.000 0.001 6.726 6.743
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.787 6.647
apply_single 110 13.6 0.000 0.000 5.787 6.647
make_full_inverse_cholesky 11 9.9 0.000 0.000 6.034 6.380
sum_up_and_integrate 110 10.3 0.001 0.002 6.140 6.155
integrate_v_rspace 110 11.3 0.003 0.004 6.114 6.130
qs_ot_get_p 110 10.4 0.005 0.033 5.398 5.532
init_scf_run 11 5.9 0.000 0.001 5.467 5.467
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.467 5.467
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.449 5.462
calculate_rho_elec 110 8.6 0.058 0.058 5.448 5.461
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.503 4.916
make_m2s 4110 13.4 0.049 0.051 4.116 4.534
ot_diis_step 99 11.5 0.011 0.011 4.476 4.476
make_images 4110 14.4 0.399 0.527 4.001 4.418
multiply_cannon_sync_h2d 16440 15.4 3.232 3.892 3.232 3.892
qs_ot_p2m_diag 48 11.0 0.041 0.044 3.724 3.727
grid_integrate_task_list 110 12.3 3.204 3.426 3.204 3.426
cp_dbcsr_syevd 48 12.0 0.006 0.031 3.354 3.354
mp_sum_l 6594 12.7 2.285 3.271 2.285 3.271
fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.052 3.059
wfi_extrapolate 11 7.9 0.001 0.001 2.941 2.941
density_rs2pw 110 9.6 0.004 0.006 2.700 2.884
cp_fm_diag_elpa 48 13.0 0.000 0.001 2.817 2.831
make_images_data 4110 15.4 0.045 0.049 2.311 2.818
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.810 2.814
cp_fm_diag_elpa_base 48 14.0 2.729 2.756 2.792 2.803
hybrid_alltoall_any 4261 16.3 0.109 0.380 2.062 2.791
cp_fm_cholesky_invert 11 10.9 2.633 2.640 2.633 2.640
fft_wrap_pw1pw2_140 451 12.1 0.127 0.131 2.615 2.625
calculate_dm_sparse 110 9.5 0.001 0.001 2.527 2.560
multiply_cannon_metrocomm4 14385 15.4 0.048 0.052 0.904 2.547
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.437 2.493
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.413 2.471
calculate_first_density_matrix 1 7.0 0.000 0.003 2.434 2.437
mp_irecv_dv 48980 15.7 0.827 2.413 0.827 2.413
fft3d_ps 1111 13.6 1.087 1.101 2.364 2.378
grid_collocate_task_list 110 9.6 2.218 2.358 2.218 2.358
qs_energies_init_hamiltonians 11 5.9 0.010 0.022 2.131 2.135
mp_alltoall_d11v 2046 13.8 1.771 2.070 1.771 2.070
potential_pw2rs 110 12.3 0.010 0.011 1.978 1.984
dbcsr_complete_redistribute 325 12.2 0.352 0.399 1.511 1.945
cp_fm_upper_to_full 70 14.2 1.389 1.761 1.389 1.761
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.650 1.666
acc_transpose_blocks 16440 15.4 0.075 0.077 1.572 1.638
mp_allgather_i34 2055 14.4 0.516 1.565 0.516 1.565
cp_fm_cholesky_decompose 22 10.9 1.539 1.563 1.539 1.563
transfer_rs2pw 451 10.6 0.005 0.006 1.301 1.496
build_core_hamiltonian_matrix_ 11 4.9 0.002 0.010 1.372 1.485
copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.036 1.478
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.461 1.475
mp_waitany 17072 13.8 1.178 1.407 1.178 1.407
qs_ot_get_orbitals 99 10.5 0.000 0.001 1.283 1.290
multiply_cannon_metrocomm1 16440 15.4 0.029 0.030 0.332 1.273
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.185 1.250
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=61.576000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=629.363636, yerr=9.177767
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 732.721152E+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 0.085 0.125 66.199 66.206
qs_mol_dyn_low 1 2.0 0.009 0.055 65.304 65.387
qs_forces 11 3.9 0.003 0.003 64.948 64.949
qs_energies 11 4.9 0.007 0.051 61.559 61.564
scf_env_do_scf 11 5.9 0.001 0.001 52.998 53.000
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 41.437 41.438
velocity_verlet 10 3.0 0.014 0.033 37.210 37.225
dbcsr_multiply_generic 2055 12.4 0.114 0.120 30.395 30.555
qs_scf_new_mos 99 7.5 0.001 0.001 27.182 27.326
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.181 27.326
ot_scf_mini 99 9.5 0.003 0.003 25.488 25.599
multiply_cannon 2055 13.4 0.238 0.256 23.361 24.148
multiply_cannon_loop 2055 14.4 1.390 1.438 22.012 22.572
ot_mini 99 10.5 0.001 0.001 14.719 14.854
multiply_cannon_multrec 24660 15.4 4.099 6.878 12.998 14.132
rebuild_ks_matrix 110 8.3 0.000 0.000 11.854 11.956
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.016 11.854 11.956
init_scf_loop 11 6.9 0.000 0.002 11.522 11.522
qs_ot_get_derivative 99 11.5 0.001 0.001 10.534 10.649
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.464 10.558
prepare_preconditioner 11 7.9 0.000 0.000 9.805 9.821
make_preconditioner 11 8.9 0.000 0.001 9.805 9.821
dbcsr_mm_accdrv_process 52304 16.0 7.676 8.997 8.739 9.681
make_full_inverse_cholesky 11 9.9 0.000 0.000 8.056 9.511
sum_up_and_integrate 110 10.3 0.002 0.003 6.079 6.092
integrate_v_rspace 110 11.3 0.003 0.003 6.053 6.066
mp_waitall_1 121746 16.5 4.146 6.002 4.146 6.002
qs_ot_get_p 110 10.4 0.001 0.001 5.700 5.854
make_m2s 4110 13.4 0.059 0.061 5.398 5.656
init_scf_run 11 5.9 0.000 0.001 5.583 5.584
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.583 5.583
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.571 5.581
calculate_rho_elec 110 8.6 0.077 0.081 5.571 5.580
make_images 4110 14.4 0.574 0.698 5.259 5.513
cp_fm_upper_to_full 70 14.2 3.365 4.861 3.365 4.861
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.074 4.163
apply_single 110 13.6 0.000 0.000 4.074 4.163
ot_diis_step 99 11.5 0.011 0.012 4.146 4.146
qs_ot_p2m_diag 48 11.0 0.055 0.064 3.859 3.876
dbcsr_complete_redistribute 325 12.2 0.430 0.500 2.658 3.776
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.469 3.515
grid_integrate_task_list 110 12.3 3.282 3.443 3.282 3.443
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.307 3.370
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.301 3.301
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.147 3.256
multiply_cannon_metrocomm3 24660 15.4 0.038 0.039 1.411 3.202
fft_wrap_pw1pw2 1111 11.6 0.013 0.016 3.160 3.183
calculate_dm_sparse 110 9.5 0.001 0.001 2.988 3.024
wfi_extrapolate 11 7.9 0.002 0.013 2.986 2.987
make_images_data 4110 15.4 0.048 0.051 2.666 2.968
density_rs2pw 110 9.6 0.004 0.005 2.698 2.921
hybrid_alltoall_any 4261 16.3 0.122 0.458 2.303 2.887
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.846 2.847
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.740 2.833
mp_alltoall_i22 605 13.7 1.644 2.813 1.644 2.813
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.774 2.785
cp_fm_diag_elpa_base 48 14.0 2.627 2.686 2.772 2.783
fft_wrap_pw1pw2_140 451 12.1 0.145 0.148 2.705 2.730
cp_fm_cholesky_invert 11 10.9 2.675 2.683 2.675 2.683
multiply_cannon_sync_h2d 24660 15.4 2.381 2.555 2.381 2.555
calculate_first_density_matrix 1 7.0 0.000 0.002 2.501 2.503
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.433 2.475
fft3d_ps 1111 13.6 1.124 1.163 2.430 2.449
acc_transpose_blocks 24660 15.4 0.107 0.111 2.356 2.443
qs_energies_init_hamiltonians 11 5.9 0.004 0.013 2.422 2.423
grid_collocate_task_list 110 9.6 2.264 2.370 2.264 2.370
potential_pw2rs 110 12.3 0.012 0.013 1.884 1.887
mp_alltoall_d11v 2046 13.8 1.732 1.859 1.732 1.859
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.786 1.818
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.615 1.709
cp_fm_cholesky_decompose 22 10.9 1.632 1.696 1.632 1.696
mp_sum_l 6594 12.7 1.004 1.682 1.004 1.682
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.632 1.643
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.536 1.555
transfer_rs2pw 451 10.6 0.005 0.006 1.282 1.529
multiply_cannon_metrocomm4 20550 15.4 0.059 0.061 0.847 1.455
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.345 1.442
acc_transpose_blocks_sync 73980 16.4 1.352 1.432 1.352 1.432
mp_irecv_dv 62702 16.1 0.744 1.373 0.744 1.373
mp_waitany 13376 13.8 1.104 1.349 1.104 1.349
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.206000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.545455, yerr=8.700717
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 864.456704E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 197280
MPI messages size (bytes):
total size 339.125567E+09
min size 0.000000E+00
max size 13.107200E+06
average size 1.719006E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 132 4325376
32768 < size <= 131072 88656 11620319232
131072 < size <= 4194304 89424 117209825280
4194304 < size <= 16777216 17616 210291069504
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 7346 33.
MP_Alltoall 8043 263767.
MP_ISend 32836 654203.
MP_IRecv 32836 654587.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66417.
MP_Allreduce 9774 644.
MP_Sync 52
MP_Alltoall 1496 8504061.
MP_SendRecv 3300 54848.
MP_ISendRecv 3300 54848.
MP_Wait 13926
MP_ISend 9240 278857.
MP_IRecv 9240 278857.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.050 54.983 54.986
qs_mol_dyn_low 1 2.0 0.003 0.004 54.482 54.499
qs_forces 11 3.9 0.015 0.030 54.085 54.087
qs_energies 11 4.9 0.015 0.029 50.453 50.466
scf_env_do_scf 11 5.9 0.000 0.001 42.300 42.300
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 34.666 34.667
velocity_verlet 10 3.0 0.008 0.009 31.001 31.025
dbcsr_multiply_generic 2055 12.4 0.119 0.138 23.127 23.256
qs_scf_new_mos 99 7.5 0.001 0.001 20.502 20.561
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.502 20.560
ot_scf_mini 99 9.5 0.002 0.002 19.254 19.275
multiply_cannon 2055 13.4 0.239 0.248 17.596 18.949
multiply_cannon_loop 2055 14.4 0.604 0.632 16.330 16.619
rebuild_ks_matrix 110 8.3 0.000 0.000 11.484 11.499
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.012 11.484 11.499
ot_mini 99 10.5 0.001 0.001 10.630 10.643
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.218 10.233
multiply_cannon_multrec 8220 15.4 3.214 4.321 7.651 8.529
init_scf_loop 11 6.9 0.000 0.000 7.589 7.591
mp_waitall_1 103326 16.6 5.703 7.177 5.703 7.177
qs_ot_get_derivative 99 11.5 0.001 0.001 6.958 6.975
sum_up_and_integrate 110 10.3 0.001 0.002 6.020 6.038
integrate_v_rspace 110 11.3 0.003 0.003 5.993 6.011
prepare_preconditioner 11 7.9 0.000 0.000 5.958 5.964
make_preconditioner 11 8.9 0.000 0.000 5.958 5.964
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.667 5.678
calculate_rho_elec 110 8.6 0.115 0.116 5.666 5.678
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.537 5.604
dbcsr_mm_accdrv_process 17442 15.9 3.206 4.220 4.298 5.266
init_scf_run 11 5.9 0.000 0.001 5.000 5.000
scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.000 5.000
qs_ot_get_p 110 10.4 0.001 0.002 4.676 4.699
make_m2s 4110 13.4 0.037 0.038 4.208 4.481
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 2.938 4.365
make_images 4110 14.4 0.647 0.706 4.078 4.348
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.717 3.747
apply_single 110 13.6 0.000 0.000 3.717 3.747
ot_diis_step 99 11.5 0.012 0.012 3.650 3.650
grid_integrate_task_list 110 12.3 3.393 3.477 3.393 3.477
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.309 3.313
fft_wrap_pw1pw2 1111 11.6 0.014 0.015 3.299 3.312
cp_dbcsr_syevd 48 12.0 0.003 0.003 2.973 2.974
density_rs2pw 110 9.6 0.003 0.004 2.645 2.907
fft_wrap_pw1pw2_140 451 12.1 0.193 0.195 2.850 2.868
cp_fm_cholesky_invert 11 10.9 2.837 2.840 2.837 2.840
hybrid_alltoall_any 4261 16.3 0.202 0.865 2.265 2.709
qs_energies_init_hamiltonians 11 5.9 0.006 0.011 2.677 2.684
wfi_extrapolate 11 7.9 0.001 0.001 2.651 2.651
make_images_data 4110 15.4 0.041 0.047 2.255 2.620
grid_collocate_task_list 110 9.6 2.365 2.511 2.365 2.511
calculate_dm_sparse 110 9.5 0.001 0.001 2.465 2.507
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.499 2.500
multiply_cannon_sync_h2d 8220 15.4 2.394 2.494 2.394 2.494
fft3d_ps 1111 13.6 1.273 1.285 2.457 2.471
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.413 2.421
cp_fm_diag_elpa_base 48 14.0 2.358 2.385 2.412 2.419
calculate_first_density_matrix 1 7.0 0.000 0.000 2.258 2.259
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.153 2.160
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.021 2.042
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.785 1.995
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.913 1.925
potential_pw2rs 110 12.3 0.015 0.015 1.820 1.824
mp_alltoall_d11v 2046 13.8 1.688 1.803 1.688 1.803
cp_fm_cholesky_decompose 22 10.9 1.674 1.696 1.674 1.696
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.498 1.623
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.597 1.601
dbcsr_complete_redistribute 325 12.2 0.570 0.591 1.422 1.525
mp_allgather_i34 2055 14.4 0.437 1.518 0.437 1.518
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.420 1.432
acc_transpose_blocks 8220 15.4 0.039 0.040 1.361 1.408
transfer_rs2pw 451 10.6 0.005 0.005 1.095 1.371
mp_waitany 9240 13.8 1.042 1.336 1.042 1.336
qs_create_task_list 11 7.9 0.001 0.001 1.215 1.315
generate_qs_task_list 11 8.9 0.374 0.443 1.214 1.314
jit_kernel_multiply 7 15.3 0.770 1.219 0.770 1.219
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.184 1.202
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.986000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=818.000000, yerr=11.053588
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 1.397232E+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 0.087 0.148 88.635 88.644
qs_mol_dyn_low 1 2.0 0.004 0.013 88.017 88.048
qs_forces 11 3.9 0.004 0.004 87.657 87.659
qs_energies 11 4.9 0.002 0.002 83.589 83.592
scf_env_do_scf 11 5.9 0.000 0.001 73.260 73.260
velocity_verlet 10 3.0 0.002 0.002 55.728 55.770
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.927 44.928
dbcsr_multiply_generic 2055 12.4 0.121 0.125 30.847 30.891
init_scf_loop 11 6.9 0.000 0.000 28.262 28.263
qs_scf_new_mos 99 7.5 0.001 0.001 28.010 28.060
qs_scf_loop_do_ot 99 8.5 0.001 0.001 28.010 28.059
prepare_preconditioner 11 7.9 0.000 0.000 26.293 26.301
make_preconditioner 11 8.9 0.000 0.000 26.293 26.301
ot_scf_mini 99 9.5 0.002 0.002 26.205 26.252
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.529 25.754
multiply_cannon 2055 13.4 0.331 0.361 23.712 24.570
multiply_cannon_loop 2055 14.4 0.833 0.876 21.945 22.421
cp_fm_upper_to_full 70 14.2 12.787 18.248 12.787 18.248
ot_mini 99 10.5 0.001 0.001 15.249 15.294
rebuild_ks_matrix 110 8.3 0.000 0.001 13.427 13.467
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.426 13.467
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.189 12.226
multiply_cannon_multrec 8220 15.4 4.048 4.222 10.230 10.966
qs_ot_get_derivative 99 11.5 0.001 0.001 10.628 10.676
dbcsr_complete_redistribute 325 12.2 1.015 1.035 7.296 10.463
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.306 9.485
mp_waitall_1 84994 16.7 8.092 9.241 8.092 9.241
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.748 8.903
mp_alltoall_i22 605 13.7 5.370 8.531 5.370 8.531
dbcsr_mm_accdrv_process 11614 15.7 4.238 5.113 6.033 6.876
qs_rho_update_rho_low 110 7.6 0.001 0.001 6.833 6.867
calculate_rho_elec 110 8.6 0.227 0.227 6.833 6.867
sum_up_and_integrate 110 10.3 0.002 0.002 6.588 6.601
integrate_v_rspace 110 11.3 0.004 0.004 6.560 6.573
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 5.545 6.452
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.888 6.256
apply_single 110 13.6 0.000 0.000 4.888 6.256
init_scf_run 11 5.9 0.000 0.001 6.064 6.064
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.064 6.064
make_m2s 4110 13.4 0.043 0.043 5.253 5.734
qs_ot_get_p 110 10.4 0.001 0.001 5.652 5.703
make_images 4110 14.4 0.884 0.937 5.065 5.546
cp_fm_cholesky_invert 11 10.9 5.240 5.244 5.240 5.244
ot_diis_step 99 11.5 0.015 0.016 4.600 4.600
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.919 4.502
fft_wrap_pw1pw2 1111 11.6 0.016 0.016 4.478 4.496
qs_ot_p2m_diag 48 11.0 0.151 0.155 4.065 4.071
fft_wrap_pw1pw2_140 451 12.1 0.363 0.365 3.904 3.918
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 3.663 3.665
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.544 3.545
hybrid_alltoall_any 4261 16.3 0.264 0.569 2.820 3.434
fft3d_ps 1111 13.6 1.829 1.855 3.338 3.357
make_images_data 4110 15.4 0.045 0.047 2.719 3.325
calculate_dm_sparse 110 9.5 0.001 0.001 3.280 3.315
density_rs2pw 110 9.6 0.004 0.004 3.293 3.314
wfi_extrapolate 11 7.9 0.001 0.001 3.286 3.286
multiply_cannon_sync_h2d 8220 15.4 3.127 3.148 3.127 3.148
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.048 3.051
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.952 2.953
cp_fm_diag_elpa_base 48 14.0 2.423 2.613 2.950 2.950
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.656 2.681
grid_collocate_task_list 110 9.6 2.664 2.676 2.664 2.676
calculate_first_density_matrix 1 7.0 0.000 0.000 2.664 2.667
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.549 2.563
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.186 2.251
mp_sum_l 6594 12.7 1.019 2.235 1.019 2.235
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.096 2.161
potential_pw2rs 110 12.3 0.021 0.021 2.126 2.128
mp_alltoall_d11v 2046 13.8 2.034 2.081 2.034 2.081
cp_fm_cholesky_decompose 22 10.9 1.982 1.998 1.982 1.998
qs_create_task_list 11 7.9 0.000 0.001 1.895 1.940
generate_qs_task_list 11 8.9 0.732 0.784 1.895 1.940
jit_kernel_multiply 10 15.1 1.596 1.900 1.596 1.900
acc_transpose_blocks 8220 15.4 0.040 0.040 1.844 1.859
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.841 1.845
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.772 1.787
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.737 1.783
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.644000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1259.090909, yerr=60.564698
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 1.094965E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 11950464 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 628.707328E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10348896
MPI messages size (bytes):
total size 4.491514E+12
min size 0.000000E+00
max size 4.537280E+06
average size 434.009000E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3576680 95640223744
32768 < size <= 131072 1294784 74079797248
131072 < size <= 4194304 5148576 3175955383376
4194304 < size <= 16777216 261888 1145794321408
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4002 57761.
MP_Allreduce 11084 796.
MP_Sync 87
MP_Alltoall 2226 1284438.
MP_SendRecv 24320 18752.
MP_ISendRecv 24320 18752.
MP_Wait 42476
MP_ISend 16020 108028.
MP_IRecv 16020 108028.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.042 0.165 208.006 208.019
qs_mol_dyn_low 1 2.0 0.009 0.054 207.271 207.290
qs_forces 11 3.9 0.005 0.005 207.042 207.045
qs_energies 11 4.9 0.006 0.036 201.436 201.456
scf_env_do_scf 11 5.9 0.001 0.002 184.692 184.697
scf_env_do_scf_inner_loop 117 6.6 0.010 0.062 164.224 164.226
dbcsr_multiply_generic 2507 12.6 0.177 0.181 126.729 127.343
qs_scf_new_mos 117 7.6 0.001 0.001 125.250 125.553
qs_scf_loop_do_ot 117 8.6 0.002 0.012 125.249 125.552
velocity_verlet 10 3.0 0.025 0.076 123.473 123.475
ot_scf_mini 117 9.6 0.003 0.004 118.487 118.828
multiply_cannon 2507 13.6 0.236 0.244 102.201 103.676
multiply_cannon_loop 2507 14.6 2.386 2.431 100.073 101.580
ot_mini 117 10.6 0.001 0.001 67.030 67.347
multiply_cannon_multrec 60168 15.6 31.972 33.856 41.744 43.514
qs_ot_get_derivative 117 11.6 0.001 0.001 42.084 42.392
rebuild_ks_matrix 128 8.3 0.001 0.001 33.606 33.912
qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.020 33.605 33.911
mp_waitall_1 267128 16.5 29.440 31.910 29.440 31.910
qs_ks_update_qs_env 128 7.6 0.001 0.001 30.213 30.508
qs_ot_get_p 128 10.4 0.001 0.001 29.034 29.487
multiply_cannon_sync_h2d 60168 15.6 26.267 28.412 26.267 28.412
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.497 25.384
apply_single 128 13.6 0.001 0.001 24.496 25.384
ot_diis_step 117 11.6 0.007 0.008 24.690 24.692
qs_ot_p2m_diag 83 11.4 0.080 0.100 22.402 22.467
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.442 20.667
init_scf_loop 11 6.9 0.002 0.010 20.394 20.395
cp_dbcsr_syevd 83 12.4 0.005 0.006 19.612 19.614
multiply_cannon_metrocomm3 60168 15.6 0.117 0.122 16.562 18.499
cp_fm_diag_elpa 83 13.4 0.000 0.000 16.661 16.692
cp_fm_diag_elpa_base 83 14.4 16.593 16.626 16.656 16.688
prepare_preconditioner 11 7.9 0.000 0.000 15.744 15.791
make_preconditioner 11 8.9 0.000 0.001 15.744 15.791
make_full_inverse_cholesky 11 9.9 0.000 0.000 15.003 15.165
make_m2s 5014 13.6 0.105 0.113 13.828 14.296
make_images 5014 14.6 0.401 0.419 13.643 14.118
sum_up_and_integrate 128 10.3 0.002 0.004 13.637 13.654
integrate_v_rspace 128 11.3 0.003 0.004 13.579 13.597
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.606 12.761
calculate_rho_elec 128 8.7 0.045 0.064 12.606 12.760
init_scf_run 11 5.9 0.000 0.001 12.479 12.480
scf_env_initial_rho_setup 11 6.9 0.006 0.015 12.479 12.480
mp_sum_l 7950 12.9 9.535 11.057 9.535 11.057
dbcsr_mm_accdrv_process 124484 16.2 4.702 4.885 9.341 9.944
wfi_extrapolate 11 7.9 0.003 0.019 9.048 9.048
cp_fm_cholesky_invert 11 10.9 8.993 9.001 8.993 9.001
calculate_dm_sparse 128 9.5 0.001 0.001 8.588 8.699
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.198 8.330
qs_ot_get_orbitals 117 10.6 0.001 0.001 8.196 8.270
multiply_cannon_metrocomm1 60168 15.6 0.090 0.095 6.467 7.900
make_images_data 5014 15.6 0.066 0.072 6.765 7.701
grid_integrate_task_list 128 12.3 7.038 7.409 7.038 7.409
hybrid_alltoall_any 5200 16.5 0.292 2.257 5.948 7.262
density_rs2pw 128 9.7 0.005 0.006 6.158 6.751
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.004 6.657 6.670
fft_wrap_pw1pw2 1291 11.7 0.018 0.026 6.401 6.667
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.741 5.858
fft_wrap_pw1pw2_140 523 12.2 0.232 0.242 5.558 5.729
fft3d_ps 1291 13.7 2.091 2.594 5.228 5.437
mp_alltoall_d11v 2415 14.1 4.371 5.351 4.371 5.351
grid_collocate_task_list 128 9.7 4.836 5.292 4.836 5.292
cp_fm_cholesky_decompose 22 10.9 4.595 4.609 4.595 4.609
mp_sum_d 4474 12.1 3.505 4.313 3.505 4.313
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.019000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=594.272727, yerr=6.136195
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 840.556544E+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 5616356.
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 0.029 0.050 187.845 187.847
qs_mol_dyn_low 1 2.0 0.006 0.032 187.136 187.170
qs_forces 11 3.9 0.022 0.028 187.010 187.012
qs_energies 11 4.9 0.002 0.003 180.240 180.266
scf_env_do_scf 11 5.9 0.001 0.001 163.930 163.940
scf_env_do_scf_inner_loop 116 6.6 0.007 0.016 131.313 131.315
velocity_verlet 10 3.0 0.008 0.030 117.368 117.370
dbcsr_multiply_generic 2485 12.5 0.184 0.190 96.356 97.646
qs_scf_new_mos 116 7.6 0.001 0.001 93.541 94.103
qs_scf_loop_do_ot 116 8.6 0.001 0.001 93.540 94.102
ot_scf_mini 116 9.6 0.004 0.004 88.756 89.363
multiply_cannon 2485 13.5 0.498 0.562 76.520 81.540
multiply_cannon_loop 2485 14.5 1.547 1.617 73.174 75.885
ot_mini 116 10.6 0.001 0.001 49.926 50.510
mp_waitall_1 212858 16.6 23.933 37.758 23.933 37.758
multiply_cannon_multrec 29820 15.5 20.530 25.165 31.119 36.185
rebuild_ks_matrix 127 8.3 0.001 0.001 31.955 32.703
qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 31.955 32.702
init_scf_loop 11 6.9 0.000 0.000 32.529 32.530
qs_ks_update_qs_env 127 7.6 0.001 0.001 28.717 29.396
qs_ot_get_derivative 116 11.6 0.001 0.002 27.967 28.571
prepare_preconditioner 11 7.9 0.000 0.000 28.251 28.313
make_preconditioner 11 8.9 0.000 0.000 28.251 28.313
multiply_cannon_metrocomm3 29820 15.5 0.094 0.102 15.796 28.278
make_full_inverse_cholesky 11 9.9 0.000 0.000 26.893 27.406
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 22.071 23.315
apply_single 127 13.6 0.001 0.001 22.071 23.315
qs_ot_get_p 127 10.4 0.003 0.005 21.131 21.799
ot_diis_step 116 11.6 0.014 0.015 21.779 21.780
multiply_cannon_sync_h2d 29820 15.5 17.590 19.858 17.590 19.858
cp_fm_cholesky_invert 11 10.9 16.459 16.472 16.459 16.472
qs_ot_p2m_diag 82 11.4 0.185 0.213 16.273 16.308
make_m2s 4970 13.5 0.086 0.093 13.893 15.527
make_images 4970 14.5 1.168 1.380 13.679 15.316
cp_dbcsr_syevd 82 12.4 0.005 0.006 15.081 15.081
sum_up_and_integrate 127 10.3 0.002 0.004 13.570 13.601
integrate_v_rspace 127 11.3 0.003 0.004 13.511 13.545
qs_rho_update_rho_low 127 7.7 0.001 0.001 12.829 12.861
calculate_rho_elec 127 8.7 0.087 0.105 12.828 12.860
cp_fm_diag_elpa 82 13.4 0.000 0.000 11.893 11.922
cp_fm_diag_elpa_base 82 14.4 11.644 11.731 11.887 11.912
init_scf_run 11 5.9 0.000 0.001 11.471 11.473
scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.471 11.472
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 11.028 11.440
multiply_cannon_metrocomm4 27335 15.5 0.104 0.117 3.913 11.016
mp_irecv_dv 68888 16.3 3.705 10.613 3.705 10.613
dbcsr_mm_accdrv_process 61726 16.2 5.477 6.099 10.046 10.609
make_images_data 4970 15.5 0.065 0.076 8.127 10.028
hybrid_alltoall_any 5155 16.4 0.347 1.508 7.077 9.624
wfi_extrapolate 11 7.9 0.001 0.001 8.273 8.273
grid_integrate_task_list 127 12.3 7.130 7.470 7.130 7.470
fft_wrap_pw1pw2 1281 11.7 0.019 0.024 7.305 7.379
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.271 7.050
cp_fm_cholesky_decompose 22 10.9 6.882 6.972 6.882 6.972
density_rs2pw 127 9.7 0.005 0.006 6.472 6.882
calculate_dm_sparse 127 9.5 0.001 0.001 6.476 6.628
fft_wrap_pw1pw2_140 519 12.2 0.246 0.254 6.394 6.463
mp_sum_l 7884 12.9 4.176 6.215 4.176 6.215
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.118 6.127
fft3d_ps 1281 13.7 2.741 2.921 5.769 5.818
qs_ot_get_orbitals 116 10.6 0.001 0.001 5.370 5.458
grid_collocate_task_list 127 9.7 4.961 5.378 4.961 5.378
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.186 5.361
mp_allgather_i34 2485 14.5 1.875 4.891 1.875 4.891
mp_alltoall_d11v 2401 14.1 4.359 4.751 4.359 4.751
potential_pw2rs 127 12.3 0.015 0.017 4.178 4.192
mp_sum_d 4458 12.1 2.648 4.105 2.648 4.105
dbcsr_complete_redistribute 393 12.7 0.775 0.877 3.181 4.000
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.847000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=799.181818, yerr=4.549089
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420243808256 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528908111872 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514772E+12 0.0% 0.0% 100.0%
flops max/rank 2.928533E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755942624 0.0% 0.0% 100.0%
number of processed stacks 3984192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1695.7
marketing flops 144.579337E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 972.808192E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1042912
MPI messages size (bytes):
total size 2.716210E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.604448E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 281856 36943429632
131072 < size <= 4194304 660064 996105256960
4194304 < size <= 16777216 65632 931531401248
16777216 < size 28672 751619276800
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57952.
MP_Allreduce 11127 998.
MP_Sync 87
MP_Alltoall 1712 9388896.
MP_SendRecv 7936 75008.
MP_ISendRecv 7936 75008.
MP_Wait 21820
MP_ISend 11748 275205.
MP_IRecv 11748 275205.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.043 0.087 176.230 176.250
qs_mol_dyn_low 1 2.0 0.006 0.024 175.629 175.662
qs_forces 11 3.9 0.004 0.005 174.569 174.575
qs_energies 11 4.9 0.030 0.062 168.028 168.041
scf_env_do_scf 11 5.9 0.001 0.002 152.335 152.337
scf_env_do_scf_inner_loop 117 6.6 0.008 0.042 117.587 117.588
velocity_verlet 10 3.0 0.008 0.059 112.311 112.344
dbcsr_multiply_generic 2507 12.6 0.184 0.193 83.191 84.482
qs_scf_new_mos 117 7.6 0.001 0.001 81.002 81.388
qs_scf_loop_do_ot 117 8.6 0.001 0.001 81.001 81.387
ot_scf_mini 117 9.6 0.003 0.004 76.774 77.232
multiply_cannon 2507 13.6 0.509 0.529 62.770 67.788
multiply_cannon_loop 2507 14.6 1.127 1.184 59.627 63.233
ot_mini 117 10.6 0.001 0.001 43.789 44.236
init_scf_loop 11 6.9 0.001 0.003 34.652 34.653
mp_waitall_1 170520 16.6 24.765 34.077 24.765 34.077
rebuild_ks_matrix 128 8.3 0.001 0.001 30.311 30.872
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.032 30.310 30.871
prepare_preconditioner 11 7.9 0.000 0.000 30.534 30.579
make_preconditioner 11 8.9 0.000 0.001 30.534 30.579
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.167 29.571
qs_ks_update_qs_env 128 7.6 0.001 0.001 27.341 27.859
multiply_cannon_multrec 20056 15.6 13.144 15.987 22.631 26.138
multiply_cannon_metrocomm3 20056 15.6 0.060 0.063 15.445 26.064
qs_ot_get_derivative 117 11.6 0.003 0.010 24.255 24.716
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 20.350 21.896
apply_single 128 13.6 0.001 0.001 20.350 21.896
ot_diis_step 117 11.6 0.017 0.018 19.426 19.427
qs_ot_get_p 128 10.4 0.001 0.003 18.389 18.839
make_m2s 5014 13.6 0.077 0.083 14.547 15.990
make_images 5014 14.6 1.149 1.244 14.312 15.752
multiply_cannon_sync_h2d 20056 15.6 13.623 15.356 13.623 15.356
cp_fm_cholesky_invert 11 10.9 14.128 14.137 14.128 14.137
qs_ot_p2m_diag 83 11.4 0.264 0.271 14.042 14.049
sum_up_and_integrate 128 10.3 0.002 0.004 13.585 13.611
integrate_v_rspace 128 11.3 0.003 0.004 13.525 13.553
qs_rho_update_rho_low 128 7.7 0.001 0.001 12.977 13.012
calculate_rho_elec 128 8.7 0.132 0.146 12.976 13.011
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.996 12.997
init_scf_run 11 5.9 0.000 0.001 10.565 10.567
scf_env_initial_rho_setup 11 6.9 0.003 0.016 10.564 10.566
make_images_data 5014 15.6 0.061 0.072 8.683 10.563
dbcsr_mm_accdrv_process 41502 16.2 5.756 6.796 8.943 10.151
hybrid_alltoall_any 5200 16.5 0.447 2.021 7.621 10.063
cp_fm_diag_elpa 83 13.4 0.000 0.000 9.844 9.868
cp_fm_diag_elpa_base 83 14.4 9.436 9.603 9.841 9.865
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.132 9.467
multiply_cannon_metrocomm4 17549 15.6 0.066 0.076 3.453 9.135
mp_irecv_dv 50230 16.2 3.322 8.880 3.322 8.880
grid_integrate_task_list 128 12.3 7.284 7.708 7.284 7.708
fft_wrap_pw1pw2 1291 11.7 0.019 0.024 7.487 7.590
wfi_extrapolate 11 7.9 0.003 0.017 7.385 7.386
cp_fm_cholesky_decompose 22 10.9 7.240 7.292 7.240 7.292
cp_fm_upper_to_full 105 14.8 5.738 7.270 5.738 7.270
fft_wrap_pw1pw2_140 523 12.2 0.283 0.292 6.609 6.725
density_rs2pw 128 9.7 0.005 0.007 6.329 6.695
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 5.070 6.462
dbcsr_complete_redistribute 395 12.7 1.184 1.246 4.616 6.402
mp_sum_l 7950 12.9 4.086 6.172 4.086 6.172
calculate_dm_sparse 128 9.5 0.001 0.001 5.873 5.990
fft3d_ps 1291 13.7 2.757 2.983 5.797 5.871
grid_collocate_task_list 128 9.7 5.147 5.573 5.147 5.573
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.532 5.539
copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.483 5.265
mp_alltoall_d11v 2415 14.1 4.341 4.968 4.341 4.968
mp_allgather_i34 2507 14.6 1.642 4.823 1.642 4.823
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.580 4.723
transfer_fm_to_dbcsr 11 9.9 0.018 0.023 2.348 4.113
potential_pw2rs 128 12.3 0.020 0.022 4.011 4.025
qs_ot_get_orbitals 117 10.6 0.001 0.001 3.881 3.919
mp_alltoall_i22 716 14.1 1.992 3.881 1.992 3.881
qs_energies_init_hamiltonians 11 5.9 0.013 0.021 3.781 3.784
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=176.250000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=923.545455, yerr=8.794251
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0%
flops 9 x 22 x 32 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 11613077360640 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239167967232 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239167967232 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 94.233007E+12 0.0% 0.0% 100.0%
flops max/rank 4.387242E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806383584 0.0% 0.0% 100.0%
number of processed stacks 6026880 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1129.3
marketing flops 145.651870E+12
-------------------------------------------------------------------------------
# multiplications 2529
max memory usage/rank 1.150767E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1153224
MPI messages size (bytes):
total size 2.039489E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.768511E+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 322096 36390305792
131072 < size <= 4194304 721976 792118951936
4194304 < size <= 16777216 70800 669922014800
16777216 < size 30960 541065216000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4043 57626.
MP_Allreduce 11184 1079.
MP_Sync 88
MP_Alltoall 1724 12509627.
MP_SendRecv 5934 75008.
MP_ISendRecv 5934 75008.
MP_Wait 22612
MP_ISend 15064 244788.
MP_IRecv 15064 244788.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.133 0.156 188.218 188.219
qs_mol_dyn_low 1 2.0 0.003 0.004 187.290 187.311
qs_forces 11 3.9 0.004 0.004 187.177 187.181
qs_energies 11 4.9 0.002 0.002 180.065 180.074
scf_env_do_scf 11 5.9 0.001 0.001 163.359 163.369
velocity_verlet 10 3.0 0.009 0.011 125.013 125.016
scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 116.938 116.939
dbcsr_multiply_generic 2529 12.6 0.192 0.196 80.982 81.652
qs_scf_new_mos 118 7.6 0.001 0.001 80.925 81.245
qs_scf_loop_do_ot 118 8.6 0.001 0.001 80.924 81.245
ot_scf_mini 118 9.6 0.003 0.003 76.329 76.656
multiply_cannon 2529 13.6 0.555 0.585 56.149 59.644
multiply_cannon_loop 2529 14.6 1.864 1.914 52.472 54.043
init_scf_loop 11 6.9 0.000 0.000 46.301 46.301
ot_mini 118 10.6 0.001 0.001 43.180 43.491
prepare_preconditioner 11 7.9 0.000 0.000 42.228 42.250
make_preconditioner 11 8.9 0.000 0.000 42.228 42.250
make_full_inverse_cholesky 11 9.9 0.014 0.023 35.756 40.786
multiply_cannon_multrec 30348 15.6 13.748 18.983 26.747 31.637
rebuild_ks_matrix 129 8.3 0.001 0.001 29.487 29.811
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.486 29.811
mp_waitall_1 149172 16.7 17.159 27.521 17.159 27.521
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.612 26.898
qs_ot_get_derivative 118 11.6 0.001 0.002 23.285 23.619
make_m2s 5058 13.6 0.093 0.096 20.436 21.526
make_images 5058 14.6 1.984 2.271 20.134 21.230
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.296 19.899
apply_single 129 13.6 0.001 0.001 19.296 19.898
ot_diis_step 118 11.6 0.018 0.020 19.767 19.768
qs_ot_get_p 129 10.4 0.001 0.002 19.134 19.468
cp_fm_upper_to_full 106 14.8 11.470 16.909 11.470 16.909
cp_fm_cholesky_invert 11 10.9 16.042 16.051 16.042 16.051
multiply_cannon_metrocomm3 30348 15.6 0.050 0.053 6.383 15.175
qs_ot_p2m_diag 84 11.4 0.346 0.394 14.991 15.043
sum_up_and_integrate 129 10.3 0.002 0.003 13.766 13.799
integrate_v_rspace 129 11.3 0.003 0.004 13.706 13.741
cp_dbcsr_syevd 84 12.4 0.005 0.006 13.555 13.557
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.242 13.292
calculate_rho_elec 129 8.7 0.176 0.191 13.242 13.292
dbcsr_mm_accdrv_process 62780 16.2 8.451 9.130 12.563 13.051
make_images_data 5058 15.6 0.065 0.071 10.924 12.852
dbcsr_complete_redistribute 397 12.7 1.497 1.598 9.045 12.835
hybrid_alltoall_any 5245 16.5 0.534 2.231 9.917 12.130
copy_fm_to_dbcsr 210 11.7 0.001 0.002 7.699 11.479
multiply_cannon_sync_h2d 30348 15.6 10.481 11.444 10.481 11.444
init_scf_run 11 5.9 0.000 0.001 10.757 10.758
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.757 10.758
cp_fm_diag_elpa 84 13.4 0.000 0.000 10.446 10.457
cp_fm_diag_elpa_base 84 14.4 9.474 9.801 10.439 10.454
transfer_fm_to_dbcsr 11 9.9 0.002 0.007 6.450 10.165
qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.839 10.074
mp_alltoall_i22 720 14.1 5.619 9.384 5.619 9.384
grid_integrate_task_list 129 12.3 7.568 7.923 7.568 7.923
fft_wrap_pw1pw2 1301 11.7 0.019 0.023 7.796 7.891
wfi_extrapolate 11 7.9 0.001 0.001 7.694 7.694
cp_fm_cholesky_decompose 22 10.9 7.509 7.613 7.509 7.613
multiply_cannon_metrocomm4 25290 15.6 0.079 0.089 2.819 7.286
mp_irecv_dv 76751 16.2 2.664 7.009 2.664 7.009
fft_wrap_pw1pw2_140 527 12.2 0.326 0.333 6.860 6.985
density_rs2pw 129 9.7 0.005 0.005 6.231 6.726
calculate_dm_sparse 129 9.5 0.001 0.001 6.298 6.393
fft3d_ps 1301 13.7 2.955 3.034 5.969 6.022
grid_collocate_task_list 129 9.7 5.329 5.651 5.329 5.651
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.490 5.544
mp_alltoall_d11v 2429 14.1 4.919 5.261 4.919 5.261
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.441 4.545
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.382 4.483
qs_energies_init_hamiltonians 11 5.9 0.002 0.010 4.447 4.448
qs_ot_get_orbitals 118 10.6 0.001 0.001 4.300 4.369
potential_pw2rs 129 12.3 0.022 0.023 3.978 3.988
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.219000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1082.727273, yerr=23.981398
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/19/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 5.909858E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 1976192 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3444.2
marketing flops 145.646636E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 1.549140E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 242592
MPI messages size (bytes):
total size 1.341705E+12
min size 0.000000E+00
max size 52.428800E+06
average size 5.530704E+06
MPI breakdown and total messages size (bytes):
size <= 128 1452 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 132 8650752
131072 < size <= 4194304 114816 60196651008
4194304 < size <= 16777216 105840 554906419200
16777216 < size 20352 726591885696
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 14 12.
MP_Allreduce 9003 51.
MP_Alltoall 9708 795382.
MP_ISend 40388 2101966.
MP_IRecv 40388 2101070.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57892.
MP_Allreduce 11137 1164.
MP_Sync 87
MP_Alltoall 1724 18848418.
MP_SendRecv 3870 122880.
MP_ISendRecv 3870 122880.
MP_Wait 16244
MP_ISend 10760 423501.
MP_IRecv 10760 423501.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.041 0.050 168.627 168.633
qs_mol_dyn_low 1 2.0 0.003 0.004 168.198 168.211
qs_forces 11 3.9 0.004 0.005 168.100 168.104
qs_energies 11 4.9 0.023 0.024 160.727 160.735
scf_env_do_scf 11 5.9 0.001 0.001 143.583 143.594
velocity_verlet 10 3.0 0.012 0.013 111.135 111.139
scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 108.179 108.180
dbcsr_multiply_generic 2527 12.6 0.185 0.193 72.476 73.015
qs_scf_new_mos 118 7.6 0.001 0.001 71.731 71.832
qs_scf_loop_do_ot 118 8.6 0.001 0.001 71.731 71.831
ot_scf_mini 118 9.6 0.003 0.004 67.289 67.388
multiply_cannon 2527 13.6 0.563 0.591 53.920 56.976
multiply_cannon_loop 2527 14.6 0.818 0.856 50.760 51.932
ot_mini 118 10.6 0.001 0.001 37.941 38.038
init_scf_loop 11 6.9 0.000 0.000 35.256 35.257
mp_waitall_1 126780 16.7 24.862 31.607 24.862 31.607
prepare_preconditioner 11 7.9 0.000 0.000 31.428 31.452
make_preconditioner 11 8.9 0.000 0.000 31.428 31.452
make_full_inverse_cholesky 11 9.9 0.015 0.028 29.237 29.489
rebuild_ks_matrix 129 8.3 0.001 0.001 29.110 29.274
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 29.110 29.274
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.569 26.719
multiply_cannon_multrec 10108 15.6 10.370 16.235 18.007 22.818
multiply_cannon_metrocomm3 10108 15.6 0.025 0.026 13.070 20.671
qs_ot_get_derivative 118 11.6 0.002 0.002 20.503 20.599
cp_fm_cholesky_invert 11 10.9 17.880 17.886 17.880 17.886
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.473 17.685
apply_single 129 13.6 0.001 0.001 17.473 17.685
ot_diis_step 118 11.6 0.020 0.025 17.365 17.365
qs_ot_get_p 129 10.4 0.002 0.002 16.548 16.692
make_m2s 5054 13.6 0.064 0.070 14.655 15.668
make_images 5054 14.6 2.177 2.602 14.345 15.351
sum_up_and_integrate 129 10.3 0.002 0.002 13.816 13.862
integrate_v_rspace 129 11.3 0.004 0.004 13.755 13.803
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.536 13.565
calculate_rho_elec 129 8.7 0.259 0.270 13.536 13.564
qs_ot_p2m_diag 83 11.4 0.495 0.501 12.811 12.827
cp_dbcsr_syevd 83 12.4 0.005 0.006 11.661 11.661
multiply_cannon_sync_h2d 10108 15.6 10.795 11.352 10.795 11.352
init_scf_run 11 5.9 0.000 0.001 10.295 10.296
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.295 10.295
make_images_data 5054 15.6 0.056 0.066 8.379 9.807
hybrid_alltoall_any 5240 16.5 0.851 3.813 8.235 9.406
cp_fm_diag_elpa 83 13.4 0.000 0.000 8.794 8.805
cp_fm_diag_elpa_base 83 14.4 8.561 8.637 8.789 8.800
grid_integrate_task_list 129 12.3 7.850 8.133 7.850 8.133
fft_wrap_pw1pw2 1301 11.7 0.018 0.020 8.082 8.103
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.968 8.028
dbcsr_mm_accdrv_process 20926 16.1 3.232 4.253 7.289 8.004
cp_fm_cholesky_decompose 22 10.9 7.771 7.871 7.771 7.871
multiply_cannon_metrocomm1 10108 15.6 0.030 0.030 4.213 7.524
wfi_extrapolate 11 7.9 0.001 0.001 7.273 7.273
fft_wrap_pw1pw2_140 527 12.2 0.437 0.444 7.129 7.158
density_rs2pw 129 9.7 0.005 0.005 6.126 6.527
calculate_dm_sparse 129 9.5 0.001 0.001 6.090 6.177
fft3d_ps 1301 13.7 3.133 3.241 6.042 6.072
multiply_cannon_metrocomm4 7581 15.6 0.025 0.029 1.883 5.977
mp_irecv_dv 29086 15.9 1.842 5.877 1.842 5.877
grid_collocate_task_list 129 9.7 5.616 5.873 5.616 5.873
dbcsr_complete_redistribute 395 12.7 2.113 2.205 5.306 5.669
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.247 5.248
mp_alltoall_d11v 2423 14.1 4.724 5.212 4.724 5.212
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.143 5.164
mp_allgather_i34 2527 14.6 1.334 4.644 1.334 4.644
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.052 4.105
potential_pw2rs 129 12.3 0.026 0.026 3.929 3.934
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.589 3.880
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.685 3.783
copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.452 3.766
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.664 3.714
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.432 3.500
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.453 3.468
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.633000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1456.727273, yerr=21.443757
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/20/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796564E+12 0.0% 0.0% 100.0%
flops max/rank 11.606412E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705499488 0.0% 0.0% 100.0%
number of processed stacks 1947808 0.0% 0.0% 100.0%
average stack size 0.0 0.0 3442.6
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 3.214131E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99400
MPI messages size (bytes):
total size 1.127422E+12
min size 0.000000E+00
max size 104.857600E+06
average size 11.342272E+06
MPI breakdown and total messages size (bytes):
size <= 128 572 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 44 2883584
131072 < size <= 4194304 44768 34745614336
4194304 < size <= 16777216 43984 376564613120
16777216 < size 10032 716108490000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3997 59207.
MP_Allreduce 11070 1504.
MP_Sync 86
MP_Alltoall 1700 36954382.
MP_SendRecv 1778 218624.
MP_ISendRecv 1778 218624.
MP_Wait 9728
MP_ISend 6360 1080477.
MP_IRecv 6360 1080477.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.081 0.104 286.599 286.606
qs_mol_dyn_low 1 2.0 0.003 0.004 285.828 285.861
qs_forces 11 3.9 0.015 0.024 285.724 285.727
qs_energies 11 4.9 0.032 0.036 276.980 276.991
scf_env_do_scf 11 5.9 0.001 0.001 254.391 254.400
velocity_verlet 10 3.0 0.015 0.017 207.099 207.108
scf_env_do_scf_inner_loop 116 6.6 0.010 0.015 130.679 130.680
init_scf_loop 11 6.9 0.000 0.000 123.433 123.435
prepare_preconditioner 11 7.9 0.000 0.000 118.687 118.705
make_preconditioner 11 8.9 0.000 0.000 118.687 118.705
make_full_inverse_cholesky 11 9.9 0.038 0.039 95.034 115.830
qs_scf_new_mos 116 7.6 0.001 0.001 88.456 88.493
qs_scf_loop_do_ot 116 8.6 0.001 0.001 88.455 88.492
ot_scf_mini 116 9.6 0.004 0.004 83.655 83.660
dbcsr_multiply_generic 2485 12.5 0.213 0.223 81.313 81.745
cp_fm_upper_to_full 104 14.8 53.003 75.617 53.003 75.617
multiply_cannon 2485 13.5 0.674 0.701 58.565 60.225
multiply_cannon_loop 2485 14.5 1.035 1.061 54.567 55.685
ot_mini 116 10.6 0.001 0.001 43.830 43.839
dbcsr_complete_redistribute 393 12.7 3.990 4.010 29.548 42.801
copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.065 39.317
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.610 36.811
mp_alltoall_i22 712 14.1 21.342 34.531 21.342 34.531
rebuild_ks_matrix 127 8.3 0.001 0.001 33.316 33.326
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 33.315 33.325
cp_fm_cholesky_invert 11 10.9 32.996 33.002 32.996 33.002
mp_waitall_1 102768 16.8 27.599 31.826 27.599 31.826
qs_ks_update_qs_env 127 7.6 0.001 0.001 30.979 30.996
qs_ot_get_p 127 10.4 0.007 0.007 24.859 24.887
qs_ot_get_derivative 116 11.6 0.002 0.002 24.663 24.669
qs_ot_p2m_diag 82 11.4 0.868 0.874 20.867 20.897
multiply_cannon_metrocomm3 9940 15.5 0.024 0.025 18.669 19.916
make_m2s 4970 13.5 0.073 0.075 18.289 19.781
make_images 4970 14.5 3.058 3.262 17.810 19.304
ot_diis_step 116 11.6 0.021 0.022 19.143 19.143
cp_dbcsr_syevd 82 12.4 0.006 0.006 19.104 19.105
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.484 18.572
apply_single 127 13.6 0.001 0.001 18.484 18.572
multiply_cannon_multrec 9940 15.5 10.237 12.040 18.138 18.390
cp_fm_diag_elpa 82 13.4 0.000 0.000 15.987 15.989
cp_fm_diag_elpa_base 82 14.4 11.609 13.164 15.983 15.984
qs_rho_update_rho_low 127 7.7 0.001 0.001 15.656 15.667
calculate_rho_elec 127 8.7 0.479 0.479 15.655 15.667
sum_up_and_integrate 127 10.3 0.002 0.002 15.528 15.619
integrate_v_rspace 127 11.3 0.004 0.005 15.465 15.557
multiply_cannon_sync_h2d 9940 15.5 14.202 14.262 14.202 14.262
hybrid_alltoall_any 5155 16.4 1.302 3.005 10.552 12.899
make_images_data 4970 15.5 0.062 0.067 10.253 12.444
init_scf_run 11 5.9 0.000 0.001 12.035 12.035
scf_env_initial_rho_setup 11 6.9 0.009 0.013 12.035 12.035
fft_wrap_pw1pw2 1281 11.7 0.020 0.021 9.856 9.879
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.530 9.535
dbcsr_mm_accdrv_process 20590 16.0 4.351 6.282 7.653 9.522
wfi_extrapolate 11 7.9 0.001 0.001 8.916 8.916
cp_fm_cholesky_decompose 22 10.9 8.796 8.809 8.796 8.809
fft_wrap_pw1pw2_140 519 12.2 0.819 0.821 8.742 8.761
grid_integrate_task_list 127 12.3 8.503 8.700 8.503 8.700
qs_energies_init_hamiltonians 11 5.9 0.034 0.047 8.399 8.410
fft3d_ps 1281 13.7 3.963 3.995 7.166 7.198
mp_alltoall_d11v 2401 14.1 6.815 6.910 6.815 6.910
density_rs2pw 127 9.7 0.005 0.005 6.747 6.806
calculate_dm_sparse 127 9.5 0.001 0.001 6.656 6.710
grid_collocate_task_list 127 9.7 6.367 6.449 6.367 6.449
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.384 6.439
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.129 6.212
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.606000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2885.454545, yerr=176.990171
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 1.263755E+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 19057443.
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 0.034 0.093 85.493 85.496
qs_energies 1 2.0 0.000 0.001 84.686 84.696
ls_scf 1 3.0 0.000 0.000 83.790 83.799
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.685 72.849
multiply_cannon 111 7.7 0.017 0.020 55.968 56.928
multiply_cannon_loop 111 8.7 0.226 0.248 52.592 53.742
ls_scf_main 1 4.0 0.000 0.000 52.373 52.374
density_matrix_trs4 2 5.0 0.002 0.003 46.786 46.866
ls_scf_init_scf 1 4.0 0.000 0.000 28.359 28.361
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.199 27.246
mp_waitall_1 11031 10.9 22.433 25.773 22.433 25.773
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 25.010 25.025
multiply_cannon_multrec 2664 9.7 8.137 8.967 15.609 17.453
multiply_cannon_sync_h2d 2664 9.7 13.557 15.484 13.557 15.484
make_m2s 222 7.7 0.008 0.011 13.107 13.591
make_images 222 8.7 0.099 0.109 13.085 13.571
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.637 13.302
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.484 8.821
make_images_data 222 9.7 0.004 0.005 7.656 8.186
dbcsr_mm_accdrv_process 4760 10.4 0.586 0.704 7.089 8.048
hybrid_alltoall_any 227 10.6 0.216 1.843 6.729 7.910
dbcsr_mm_accdrv_process_sort 4760 11.4 6.304 7.188 6.304 7.188
calculate_norms 4752 9.8 5.513 6.194 5.513 6.194
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.047 5.202
mp_sum_l 887 5.1 3.094 4.448 3.094 4.448
make_images_sizes 222 9.7 0.000 0.000 0.697 3.749
mp_alltoall_i44 222 10.7 0.697 3.748 0.697 3.748
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.306 3.357
arnoldi_extremal 4 6.8 0.000 0.000 3.174 3.201
arnoldi_normal_ev 4 7.8 0.001 0.003 3.173 3.201
multiply_cannon_metrocomm4 2442 9.7 0.011 0.013 2.067 3.179
mp_irecv_dv 6231 10.9 2.051 3.158 2.051 3.158
build_subspace 16 8.4 0.009 0.012 3.083 3.085
ls_scf_post 1 4.0 0.000 0.000 3.057 3.067
ls_scf_store_result 1 5.0 0.000 0.000 2.873 2.916
dbcsr_special_finalize 555 9.7 0.005 0.006 2.392 2.737
dbcsr_merge_single_wm 555 10.7 0.458 0.580 2.384 2.729
make_images_pack 222 9.7 2.214 2.629 2.216 2.631
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.311 2.551
dbcsr_sort_data 658 11.4 2.185 2.502 2.185 2.502
dbcsr_matrix_vector_mult_local 304 10.0 2.069 2.459 2.071 2.461
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.321 2.430
buffer_matrices_ensure_size 222 8.7 1.757 2.048 1.757 2.048
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.841 1.843
rebuild_ks_matrix 3 7.3 0.000 0.000 1.822 1.824
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.020 1.822 1.824
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.496000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1135.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 2.244563E+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 0.071 0.172 91.507 91.577
qs_energies 1 2.0 0.000 0.000 90.493 90.516
ls_scf 1 3.0 0.002 0.015 88.537 88.561
dbcsr_multiply_generic 111 6.7 0.016 0.021 74.585 74.914
multiply_cannon 111 7.7 0.027 0.043 52.601 57.713
ls_scf_main 1 4.0 0.001 0.010 54.840 54.846
multiply_cannon_loop 111 8.7 0.135 0.147 49.810 53.677
density_matrix_trs4 2 5.0 0.002 0.003 49.154 49.356
ls_scf_init_scf 1 4.0 0.000 0.003 29.979 29.981
mp_waitall_1 9105 10.9 20.515 29.813 20.515 29.813
ls_scf_init_matrix_S 1 5.0 0.000 0.001 28.777 28.858
multiply_cannon_multrec 1332 9.7 13.373 16.756 22.748 27.228
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.004 26.367 26.380
multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.226 20.459
make_m2s 222 7.7 0.006 0.008 15.203 15.739
make_images 222 8.7 1.371 1.695 15.172 15.709
dbcsr_mm_accdrv_process 4041 10.4 0.330 0.528 8.970 10.539
dbcsr_mm_accdrv_process_sort 4041 11.4 8.489 10.013 8.489 10.013
make_images_data 222 9.7 0.004 0.005 8.817 9.739
hybrid_alltoall_any 227 10.6 0.541 2.558 8.169 9.647
mp_sum_l 887 5.1 5.311 8.561 5.311 8.561
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.204 7.923
mp_irecv_dv 3311 11.0 3.183 7.865 3.183 7.865
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.039 6.774
calculate_norms 2376 9.8 6.070 6.649 6.070 6.649
multiply_cannon_sync_h2d 1332 9.7 4.940 6.271 4.940 6.271
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.934 5.167
arnoldi_extremal 4 6.8 0.000 0.000 4.683 4.700
arnoldi_normal_ev 4 7.8 0.001 0.005 4.683 4.700
build_subspace 16 8.4 0.014 0.021 4.407 4.412
ls_scf_post 1 4.0 0.001 0.010 3.717 3.729
ls_scf_store_result 1 5.0 0.000 0.000 3.432 3.538
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.179 3.399
dbcsr_matrix_vector_mult_local 304 10.0 2.770 3.254 2.772 3.256
mp_allgather_i34 111 8.7 0.787 3.062 0.787 3.062
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.118 2.913
ls_scf_dm_to_ks 2 5.0 0.001 0.013 2.594 2.680
dbcsr_data_new 4174 10.1 2.115 2.408 2.115 2.408
make_images_pack 222 9.7 1.823 2.124 1.826 2.126
dbcsr_sort_data 436 11.2 1.860 2.114 1.860 2.114
qs_energies_init_hamiltonians 1 3.0 0.007 0.058 1.950 1.950
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.904 1.906
rebuild_ks_matrix 3 7.3 0.000 0.000 1.891 1.893
qs_ks_build_kohn_sham_matrix 3 8.3 0.003 0.024 1.891 1.893
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=91.577000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1795.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 2.968691E+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 0.040 0.139 95.580 95.582
qs_energies 1 2.0 0.001 0.012 94.084 94.095
ls_scf 1 3.0 0.002 0.014 92.596 92.601
dbcsr_multiply_generic 111 6.7 0.018 0.036 75.795 76.109
multiply_cannon 111 7.7 0.040 0.102 52.331 56.942
ls_scf_main 1 4.0 0.000 0.001 56.870 56.876
multiply_cannon_loop 111 8.7 0.116 0.130 49.542 53.667
density_matrix_trs4 2 5.0 0.007 0.078 50.990 51.170
mp_waitall_1 7281 11.0 23.719 33.277 23.719 33.277
ls_scf_init_scf 1 4.0 0.000 0.002 32.051 32.053
ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.643 29.732
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.217 27.278
multiply_cannon_multrec 888 9.7 12.658 15.059 21.346 24.585
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.999 22.927
make_m2s 222 7.7 0.006 0.007 16.527 17.291
make_images 222 8.7 1.583 1.854 16.489 17.251
make_images_data 222 9.7 0.005 0.012 9.584 10.697
hybrid_alltoall_any 227 10.6 0.638 2.947 9.077 10.387
dbcsr_mm_accdrv_process 3754 10.4 0.312 0.489 8.193 9.431
mp_sum_l 887 5.1 5.263 9.286 5.263 9.286
dbcsr_mm_accdrv_process_sort 3754 11.4 7.755 8.942 7.755 8.942
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.038 7.533
multiply_cannon_sync_h2d 888 9.7 5.985 7.175 5.985 7.175
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.451 7.053
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.779 7.049
mp_irecv_dv 2335 11.1 2.435 6.992 2.435 6.992
arnoldi_extremal 4 6.8 0.000 0.000 5.428 5.493
arnoldi_normal_ev 4 7.8 0.001 0.005 5.428 5.493
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.735 4.974
calculate_norms 1584 9.8 4.408 4.861 4.408 4.861
build_subspace 16 8.4 0.014 0.020 4.790 4.796
mp_allgather_i34 111 8.7 0.908 3.870 0.908 3.870
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.471 3.804
ls_scf_post 1 4.0 0.000 0.001 3.673 3.679
dbcsr_matrix_vector_mult_local 304 10.0 3.056 3.639 3.058 3.641
ls_scf_store_result 1 5.0 0.000 0.000 3.426 3.501
ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.827 2.928
ls_scf_initial_guess 1 5.0 0.000 0.000 2.407 2.531
ls_scf_qs_atomic_guess 1 6.0 0.023 0.238 2.407 2.531
dbcsr_data_new 4116 9.9 2.107 2.425 2.107 2.425
dbcsr_sort_data 325 11.1 1.894 2.177 1.894 2.177
make_images_sizes 222 9.7 0.000 0.000 1.082 2.147
mp_alltoall_i44 222 10.7 1.082 2.147 1.082 2.147
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.096 2.099
rebuild_ks_matrix 3 7.3 0.000 0.000 2.078 2.081
qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.018 2.078 2.081
mp_sum_d 1065 5.9 1.486 2.068 1.486 2.068
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=95.582000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2280.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 3.380519E+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 0.055 0.102 97.977 97.978
qs_energies 1 2.0 0.000 0.000 97.139 97.145
ls_scf 1 3.0 0.000 0.000 95.455 95.461
dbcsr_multiply_generic 111 6.7 0.016 0.017 79.112 79.417
ls_scf_main 1 4.0 0.000 0.000 59.356 59.357
multiply_cannon 111 7.7 0.048 0.109 51.857 56.704
density_matrix_trs4 2 5.0 0.002 0.003 53.262 53.362
multiply_cannon_loop 111 8.7 0.151 0.167 46.889 50.898
ls_scf_init_scf 1 4.0 0.000 0.000 32.837 32.840
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.607 31.703
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.145 29.158
mp_waitall_1 6369 11.0 22.785 28.694 22.785 28.694
multiply_cannon_multrec 1332 9.7 14.125 17.271 22.130 24.963
make_m2s 222 7.7 0.006 0.008 21.140 22.497
make_images 222 8.7 3.155 3.619 21.090 22.449
multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 9.150 17.712
make_images_data 222 9.7 0.004 0.004 11.716 13.243
hybrid_alltoall_any 227 10.6 0.798 3.841 11.137 12.933
dbcsr_mm_accdrv_process 3641 10.4 0.301 0.509 7.648 9.173
mp_sum_l 887 5.1 4.592 9.167 4.592 9.167
dbcsr_mm_accdrv_process_sort 3641 11.4 7.199 8.683 7.199 8.683
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.541 7.365
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.751 6.133
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.098 6.094
multiply_cannon_sync_h2d 1332 9.7 5.414 6.005 5.414 6.005
mp_irecv_dv 3229 10.9 2.074 6.002 2.074 6.002
arnoldi_extremal 4 6.8 0.000 0.000 5.255 5.267
arnoldi_normal_ev 4 7.8 0.001 0.005 5.255 5.267
build_subspace 16 8.4 0.014 0.021 4.920 4.928
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.551 4.726
calculate_norms 2376 9.8 4.223 4.603 4.223 4.603
mp_allgather_i34 111 8.7 2.090 4.470 2.090 4.470
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 3.625 3.932
dbcsr_matrix_vector_mult_local 304 10.0 3.238 3.742 3.240 3.744
dbcsr_sort_data 658 11.4 3.114 3.531 3.114 3.531
dbcsr_special_finalize 555 9.7 0.006 0.007 2.881 3.283
dbcsr_merge_single_wm 555 10.7 0.543 0.672 2.873 3.276
ls_scf_post 1 4.0 0.000 0.000 3.261 3.267
ls_scf_store_result 1 5.0 0.000 0.000 2.990 3.058
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.987 3.025
dbcsr_data_release 10477 10.7 1.572 2.407 1.572 2.407
dbcsr_finalize 304 7.8 0.049 0.061 1.790 2.000
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.978000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2774.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 4.838728E+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 0.041 0.085 92.833 92.833
qs_energies 1 2.0 0.000 0.000 92.008 92.009
ls_scf 1 3.0 0.000 0.000 90.065 90.070
dbcsr_multiply_generic 111 6.7 0.017 0.019 71.612 71.936
ls_scf_main 1 4.0 0.000 0.000 57.255 57.255
multiply_cannon 111 7.7 0.094 0.185 52.981 56.004
multiply_cannon_loop 111 8.7 0.087 0.093 50.344 52.092
density_matrix_trs4 2 5.0 0.002 0.003 50.283 50.359
ls_scf_init_scf 1 4.0 0.000 0.000 29.393 29.397
mp_waitall_1 5436 11.0 24.930 28.940 24.930 28.940
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.141 28.173
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.050 26.063
multiply_cannon_multrec 444 9.7 13.686 16.586 20.852 22.233
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.839 15.786
multiply_cannon_metrocomm3 444 9.7 0.001 0.002 6.367 15.164
make_m2s 222 7.7 0.005 0.005 13.788 14.767
make_images 222 8.7 2.039 2.473 13.720 14.698
hybrid_alltoall_any 227 10.6 0.804 3.858 8.346 10.034
make_images_data 222 9.7 0.003 0.004 8.545 9.947
multiply_cannon_sync_h2d 444 9.7 6.708 8.138 6.708 8.138
dbcsr_mm_accdrv_process 3003 10.4 0.331 0.403 6.860 7.999
dbcsr_mm_accdrv_process_sort 3003 11.4 6.493 7.599 6.493 7.599
arnoldi_extremal 4 6.8 0.000 0.000 5.858 5.876
arnoldi_normal_ev 4 7.8 0.002 0.005 5.858 5.876
build_subspace 16 8.4 0.015 0.019 5.447 5.457
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.433 4.609
mp_sum_l 887 5.1 2.859 4.507 2.859 4.507
dbcsr_matrix_vector_mult 304 9.0 0.011 0.022 4.217 4.396
dbcsr_matrix_vector_mult_local 304 10.0 3.749 4.179 3.751 4.181
mp_allgather_i34 111 8.7 1.216 3.866 1.216 3.866
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.564 3.793
mp_irecv_dv 1241 11.2 1.550 3.760 1.550 3.760
calculate_norms 792 9.8 3.595 3.706 3.595 3.706
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.491 3.573
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.041 3.559
ls_scf_post 1 4.0 0.000 0.000 3.417 3.419
make_images_sizes 222 9.7 0.000 0.000 0.853 3.346
mp_alltoall_i44 222 10.7 0.852 3.346 0.852 3.346
ls_scf_store_result 1 5.0 0.000 0.000 3.193 3.232
dbcsr_finalize 304 7.8 0.062 0.077 2.205 2.293
dbcsr_data_new 4608 9.7 1.775 2.257 1.775 2.257
dbcsr_merge_all 275 8.9 0.480 0.522 2.061 2.128
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.057 2.058
rebuild_ks_matrix 3 7.3 0.000 0.000 2.024 2.025
qs_ks_build_kohn_sham_matrix 3 8.3 0.000 0.001 2.024 2.025
qs_energies_init_hamiltonians 1 3.0 0.009 0.026 1.927 1.927
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.833000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3762.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_performance_tests/26/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 234.439236E+12 0.0% 0.0% 100.0%
flops max/rank 30.358840E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 9634225188 0.0% 0.0% 100.0%
number of processed stacks 339931 0.0% 0.0% 100.0%
average stack size 0.0 0.0 28341.7
marketing flops 1.742118E+15
-------------------------------------------------------------------------------
# multiplications 111
max memory usage/rank 8.998531E+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 0.080 0.106 105.804 105.804
qs_energies 1 2.0 0.000 0.000 104.375 104.378
ls_scf 1 3.0 0.000 0.000 101.395 101.398
dbcsr_multiply_generic 111 6.7 0.024 0.026 75.241 75.367
ls_scf_main 1 4.0 0.000 0.000 63.744 63.745
density_matrix_trs4 2 5.0 0.002 0.003 54.953 55.000
multiply_cannon 111 7.7 0.172 0.295 48.936 51.307
multiply_cannon_loop 111 8.7 0.098 0.101 45.857 46.218
ls_scf_init_scf 1 4.0 0.000 0.000 33.837 33.838
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.424 32.447
matrix_sqrt_Newton_Schulz 2 6.5 0.002 0.010 29.606 29.611
mp_waitall_1 4527 11.1 22.020 25.754 22.020 25.754
make_m2s 222 7.7 0.005 0.005 22.577 23.745
make_images 222 8.7 3.582 3.897 22.469 23.634
multiply_cannon_multrec 444 9.7 17.836 18.393 22.539 23.005
hybrid_alltoall_any 227 10.6 1.654 3.628 12.724 15.625
make_images_data 222 9.7 0.003 0.004 12.907 15.146
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.513 10.755
multiply_cannon_sync_h2d 444 9.7 8.792 8.844 8.792 8.844
arnoldi_extremal 4 6.8 0.000 0.000 7.483 7.492
arnoldi_normal_ev 4 7.8 0.004 0.012 7.483 7.492
build_subspace 16 8.4 0.026 0.036 6.938 6.949
dbcsr_matrix_vector_mult 304 9.0 0.018 0.035 5.593 5.723
dbcsr_matrix_vector_mult_local 304 10.0 5.160 5.430 5.162 5.433
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.974 5.221
ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.902 4.984
dbcsr_mm_accdrv_process 1814 10.4 0.246 0.373 4.519 4.642
dbcsr_mm_accdrv_process_sort 1814 11.4 4.180 4.314 4.180 4.314
ls_scf_post 1 4.0 0.000 0.000 3.813 3.816
mp_allgather_i34 111 8.7 1.183 3.733 1.183 3.733
make_images_sizes 222 9.7 0.000 0.000 1.494 3.641
mp_alltoall_i44 222 10.7 1.494 3.641 1.494 3.641
ls_scf_store_result 1 5.0 0.000 0.000 3.525 3.562
calculate_norms 792 9.8 3.228 3.270 3.228 3.270
dbcsr_finalize 304 7.8 0.082 0.089 3.079 3.178
dbcsr_merge_all 275 8.9 0.884 0.917 2.864 2.957
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.950 2.950
dbcsr_complete_redistribute 5 7.6 1.428 1.469 2.738 2.846
matrix_ls_to_qs 2 6.0 0.000 0.000 2.398 2.518
dbcsr_sort_data 325 11.1 2.440 2.511 2.440 2.511
dbcsr_new_transposed 4 7.5 0.245 0.265 2.330 2.354
dbcsr_data_new 6591 9.6 1.823 2.296 1.823 2.296
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.278 2.280
dbcsr_frobenius_norm 74 6.6 2.054 2.134 2.195 2.226
rebuild_ks_matrix 3 7.3 0.000 0.000 2.211 2.212
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 2.211 2.212
dbcsr_add_d 103 6.2 0.000 0.000 2.126 2.204
dbcsr_add_anytype 103 7.2 0.859 0.892 2.126 2.204
dbcsr_data_release 12724 10.6 1.985 2.202 1.985 2.202
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.804000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7196.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/7eeddba65004ce63710e802b2136684b4a3d7a4d_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 585.527296E+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 993460487.
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 0.062 0.160 225.796 225.811
qs_mol_dyn_low 1 2.0 0.009 0.064 224.167 224.200
qs_forces 5 3.8 0.004 0.008 223.876 223.886
qs_energies 5 4.8 0.005 0.024 220.944 220.969
scf_env_do_scf 5 5.8 0.000 0.001 205.472 205.477
scf_env_do_scf_inner_loop 105 6.6 0.022 0.101 179.266 179.276
qs_scf_new_mos 105 7.6 0.000 0.001 140.447 140.658
qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.446 140.658
dbcsr_multiply_generic 1445 12.2 0.128 0.136 133.801 134.133
ot_scf_mini 105 9.6 0.003 0.004 130.500 130.649
multiply_cannon 1445 13.2 0.272 0.287 114.878 116.894
multiply_cannon_loop 1445 14.2 2.843 2.985 113.190 114.258
velocity_verlet 4 3.0 0.014 0.063 104.978 104.983
ot_mini 105 10.6 0.001 0.001 59.941 60.071
multiply_cannon_multrec 69360 15.2 29.809 35.049 39.772 45.459
mp_waitall_1 488190 16.1 34.813 41.883 34.813 41.883
qs_ot_get_p 112 10.4 0.001 0.001 40.594 40.841
qs_ot_get_derivative 55 11.6 0.001 0.012 38.164 38.285
multiply_cannon_sync_h2d 69360 15.2 29.108 33.383 29.108 33.383
multiply_cannon_metrocomm3 69360 15.2 0.197 0.206 25.632 33.128
qs_ot_p2m_diag 40 11.0 0.020 0.041 29.698 29.803
rebuild_ks_matrix 110 8.4 0.000 0.000 28.183 28.387
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.060 28.182 28.387
cp_dbcsr_syevd 40 12.0 0.002 0.003 26.507 26.509
init_scf_loop 7 6.6 0.000 0.000 26.176 26.178
qs_ks_update_qs_env 112 7.6 0.001 0.001 25.903 26.083
apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.058 23.271
apply_single 62 13.6 0.000 0.000 23.058 23.271
cp_fm_syevd 40 13.0 0.000 0.001 21.355 21.485
prepare_preconditioner 7 7.6 0.000 0.000 21.319 21.362
make_preconditioner 7 8.6 0.000 0.000 21.319 21.362
ot_new_cg_direction 55 11.6 0.001 0.001 21.049 21.049
cp_fm_redistribute_end 40 14.0 8.333 16.622 8.337 16.623
qs_rho_update_rho_low 110 7.6 0.000 0.001 16.190 16.610
calculate_rho_elec 110 8.6 0.029 0.038 16.189 16.610
cp_fm_syevd_base 40 14.0 8.278 16.568 8.278 16.568
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.765 14.890
make_full_inverse_cholesky 7 9.6 0.000 0.000 14.152 14.224
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.718 13.811
mp_sum_l 4764 12.2 12.231 12.990 12.231 12.990
init_scf_run 5 5.8 0.000 0.001 12.744 12.745
scf_env_initial_rho_setup 5 6.8 0.002 0.003 12.744 12.745
calculate_dm_sparse 110 9.5 0.000 0.001 11.592 11.729
density_rs2pw 110 9.6 0.004 0.005 10.431 10.818
dbcsr_mm_accdrv_process 154766 15.8 6.206 6.376 9.831 10.688
fft_wrap_pw1pw2 1425 12.5 0.019 0.026 10.284 10.579
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.281 10.398
cp_fm_cholesky_invert 7 10.6 9.937 9.945 9.937 9.945
qs_vxc_create 110 10.4 0.002 0.002 9.733 9.757
check_diag 80 13.5 8.684 8.935 9.484 9.614
fft_wrap_pw1pw2_240 915 14.0 0.200 0.228 9.022 9.207
multiply_cannon_metrocomm1 69360 15.2 0.093 0.099 4.776 8.764
acc_transpose_blocks 69360 15.2 0.344 0.360 7.964 8.733
sum_up_and_integrate 60 10.3 0.001 0.019 8.227 8.242
integrate_v_rspace 60 11.3 0.002 0.002 8.209 8.226
fft3d_pb 915 15.0 2.254 2.466 7.987 8.174
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.003 8.018 8.035
calculate_first_density_matrix 1 7.0 0.000 0.002 7.957 7.974
transfer_rs2pw 445 10.6 0.008 0.009 7.537 7.970
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 7.657 7.714
xc_rho_set_and_dset_create 110 12.4 0.076 0.095 6.875 7.119
make_full_single_inverse 7 9.6 0.001 0.002 6.899 6.941
make_m2s 2890 13.2 0.078 0.086 6.296 6.921
make_images 2890 14.2 0.238 0.259 6.189 6.813
xc_vxc_pw_create 60 11.3 0.036 0.041 6.493 6.520
acc_transpose_blocks_kernels 69360 16.2 0.843 0.878 5.220 5.880
xc_pw_derive 510 13.4 0.005 0.006 5.577 5.657
mp_alltoall_z22v 2340 16.7 5.160 5.361 5.160 5.361
jit_kernel_transpose 5 15.0 4.377 5.020 4.377 5.020
mp_waitany 7680 13.5 4.526 4.973 4.526 4.973
multiply_cannon_metrocomm4 67915 15.2 0.181 0.197 2.022 4.694
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=225.811000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=556.600000, yerr=2.332381
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 7eeddba65004ce63710e802b2136684b4a3d7a4d
Summary: empty
Status: OK