=== This is the CP2K Performance-Test ===
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GIT Revision: 225305aa1575fcf7b2a0a553af71d6a327fd5eb1
################# 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, SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
# A full toolchain installation is performed as default.
# Replace or adapt the "module add" commands below if needed.
#
# Last update: 04.10.2023
#
# \
if [ "${0}" = "${BASH_SOURCE}" ]; then \
echo "ERROR: Script ${0##*/} must be sourced"; \
echo "Usage: source ${0##*/}"; \
exit 1; \
fi; \
this_file=${BASH_SOURCE##*/}; \
if [ -n "${1}" ]; then \
gcc_version="${1}"; \
else \
gcc_version="9.3.0"; \
fi; \
module add daint-gpu; \
module rm PrgEnv-cray; \
module add PrgEnv-gnu; \
module rm gcc; \
module add gcc/${gcc_version}; \
module add cray-fftw/3.3.8.10; \
module add cudatoolkit; \
echo "Expected setup:"; \
echo " cray-mpich/7.7.18"; \
echo " craype-haswell"; \
echo " daint-gpu/21.09"; \
echo " craype/2.7.10"; \
echo " cray-libsci/20.09.1"; \
echo " PrgEnv-gnu/6.0.10"; \
echo " gcc/${gcc_version}"; \
echo " cray-fftw/3.3.8.10"; \
echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
module list; \
module -f save cp2k_gpu_gnu_psmp; \
echo "To load the required modules in your batch job script, use:"; \
echo " module restore cp2k_gpu_gnu_psmp"; \
cd tools/toolchain; \
./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
cd ../..; \
printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
source ${PWD}/tools/toolchain/install/setup; \
printf "done\n"; \
echo "Check the output above for error messages and consistency!"; \
echo; \
echo "If everything is OK, you can build a CP2K production binary with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
echo; \
echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
echo "or build CP2K as a library with"; \
echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
echo; \
return
# Set options
DO_CHECKS := no
USE_ACC := yes
USE_COSMA := 2.6.6
USE_ELPA := 2023.05.001
USE_HDF5 := 1.14.2
USE_LIBINT := 2.6.0
USE_LIBPEXSI := 1.2.0
USE_LIBVORI := 220621
USE_LIBXC := 6.2.2
USE_LIBXSMM := 1.17
USE_PLUMED := 2.9.0
#USE_QUIP := 0.9.10
USE_SIRIUS := 7.4.3
USE_SPGLIB := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER := 0.4.0
SPFFT_VER := 1.0.6
SPLA_VER := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER := 6.0.0
SUPERLU_VER := 6.1.0
LMAX := 5
MAX_CONTR := 4
GPUVER := P100
OFFLOAD_TARGET := cuda
CC := cc
CXX := CC
OFFLOAD_CC := nvcc
FC := ftn
LD := ftn
AR := ar -r
# cc, CC, and ftn include already the proper -march flag
CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
DFLAGS := -D__parallel
DFLAGS += -D__SCALAPACK
DFLAGS += -D__FFTW3
DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR))
INSTALL_PATH := $(PWD)/tools/toolchain/install
ifeq ($(DO_CHECKS), yes)
DFLAGS += -D__CHECK_DIAG
endif
ifeq ($(USE_ACC), yes)
DFLAGS += -D__DBCSR_ACC
DFLAGS += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
DFLAGS += -D__NO_OFFLOAD_PW
endif
ifneq ($(USE_PLUMED),)
USE_PLUMED := $(strip $(USE_PLUMED))
PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
DFLAGS += -D__PLUMED2
USE_GSL := 2.7
LIBS += $(PLUMED_LIB)/libplumed.a
endif
ifneq ($(USE_ELPA),)
USE_ELPA := $(strip $(USE_ELPA))
TARGET := nvidia
ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
DFLAGS += -D__ELPA
ifeq ($(TARGET), nvidia)
DFLAGS += -D__ELPA_NVIDIA_GPU
endif
LIBS += $(ELPA_LIB)/libelpa.a
endif
ifneq ($(USE_QUIP),)
USE_QUIP := $(strip $(USE_QUIP))
QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
CFLAGS += -I$(QUIP_INC)
DFLAGS += -D__QUIP
LIBS += $(QUIP_LIB)/libquip_core.a
LIBS += $(QUIP_LIB)/libatoms.a
LIBS += $(QUIP_LIB)/libFoX_sax.a
LIBS += $(QUIP_LIB)/libFoX_common.a
LIBS += $(QUIP_LIB)/libFoX_utils.a
LIBS += $(QUIP_LIB)/libFoX_fsys.a
endif
ifneq ($(USE_LIBPEXSI),)
USE_LIBPEXSI := $(strip $(USE_LIBPEXSI))
SCOTCH_VER := $(strip $(SCOTCH_VER))
SUPERLU_VER := $(strip $(SUPERLU_VER))
LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
DFLAGS += -D__LIBPEXSI
LIBS += $(LIBPEXSI_LIB)/libpexsi.a
LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a
LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a
LIBS += $(SCOTCH_LIB)/libptscotch.a
LIBS += $(SCOTCH_LIB)/libptscotcherr.a
LIBS += $(SCOTCH_LIB)/libscotchmetis.a
LIBS += $(SCOTCH_LIB)/libscotch.a
endif
ifneq ($(USE_LIBVORI),)
USE_LIBVORI := $(strip $(USE_LIBVORI))
LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
DFLAGS += -D__LIBVORI
LIBS += $(LIBVORI_LIB)/libvori.a
endif
ifneq ($(USE_LIBXC),)
USE_LIBXC := $(strip $(USE_LIBXC))
LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
CFLAGS += -I$(LIBXC_INC)
DFLAGS += -D__LIBXC
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
endif
ifneq ($(USE_LIBINT),)
USE_LIBINT := $(strip $(USE_LIBINT))
LMAX := $(strip $(LMAX))
LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
CFLAGS += -I$(LIBINT_INC)
DFLAGS += -D__LIBINT
LIBS += $(LIBINT_LIB)/libint2.a
endif
ifneq ($(USE_SPGLIB),)
USE_SPGLIB := $(strip $(USE_SPGLIB))
SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
CFLAGS += -I$(SPGLIB_INC)
DFLAGS += -D__SPGLIB
LIBS += $(SPGLIB_LIB)/libsymspg.a
endif
ifneq ($(USE_LIBXSMM),)
USE_LIBXSMM := $(strip $(USE_LIBXSMM))
LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
CFLAGS += -I$(LIBXSMM_INC)
DFLAGS += -D__LIBXSMM
LIBS += $(LIBXSMM_LIB)/libxsmmf.a
LIBS += $(LIBXSMM_LIB)/libxsmm.a
endif
ifneq ($(USE_SIRIUS),)
USE_SIRIUS := $(strip $(USE_SIRIUS))
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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/01
job id: 50071905
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/02
job id: 50071906
--- Point ---
name: 20
plot: h2o_32_ri_rpa_mp2
regex: Total MP2 Time=
label: RI-MP2 (8n/6r/2t)
--- Point ---
name: 21
plot: h2o_32_ri_rpa_mp2_mem
regex: Estimated peak process memory
label: RI-MP2 (8n/6r/2t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/03
job id: 50071908
--- Point ---
name: 100
plot: h2o_64_md
regex: CP2K
label: (8n/12r/1t)
--- Point ---
name: 101
plot: h2o_64_md_mem
regex: Estimated peak process memory
label: (8n/12r/1t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 6
# threads/rank = 2
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/04
job id: 50071909
--- Point ---
name: 102
plot: h2o_64_md
regex: CP2K
label: (8n/6r/2t)
--- Point ---
name: 103
plot: h2o_64_md_mem
regex: Estimated peak process memory
label: (8n/6r/2t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 4
# threads/rank = 3
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/05
job id: 50071910
--- Point ---
name: 104
plot: h2o_64_md
regex: CP2K
label: (8n/4r/3t)
--- Point ---
name: 105
plot: h2o_64_md_mem
regex: Estimated peak process memory
label: (8n/4r/3t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 3
# threads/rank = 4
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/06
job id: 50071912
--- Point ---
name: 106
plot: h2o_64_md
regex: CP2K
label: (8n/3r/4t)
--- Point ---
name: 107
plot: h2o_64_md_mem
regex: Estimated peak process memory
label: (8n/3r/4t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/07
job id: 50071913
--- Point ---
name: 108
plot: h2o_64_md
regex: CP2K
label: (8n/2r/6t)
--- Point ---
name: 109
plot: h2o_64_md_mem
regex: Estimated peak process memory
label: (8n/2r/6t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-64 test - DBCSR dominated (MPI/OMP)
input file: benchmarks/QS/H2O-64.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 1
# threads/rank = 12
nrepeat = 1
time[min] = 5
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/08
job id: 50071915
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/09
job id: 50071916
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/10
job id: 50071918
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/11
job id: 50071919
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/12
job id: 50071921
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/13
job id: 50071922
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/14
job id: 50071923
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/15
job id: 50071924
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/16
job id: 50071926
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/17
job id: 50071927
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/18
job id: 50071928
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/19
job id: 50071929
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/20
job id: 50071931
--- Point ---
name: 410
plot: h2o_256_md
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 411
plot: h2o_256_md_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/21
job id: 50071932
--- Point ---
name: 500
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/12r/1t)
--- Point ---
name: 501
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/12r/1t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 6
# threads/rank = 2
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/22
job id: 50071933
--- Point ---
name: 502
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/6r/2t)
--- Point ---
name: 503
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/6r/2t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 4
# threads/rank = 3
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/23
job id: 50071934
--- Point ---
name: 504
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/4r/3t)
--- Point ---
name: 505
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/4r/3t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 3
# threads/rank = 4
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/24
job id: 50071935
--- Point ---
name: 506
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/3r/4t)
--- Point ---
name: 507
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/3r/4t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 2
# threads/rank = 6
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/25
job id: 50071937
--- Point ---
name: 508
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/2r/6t)
--- Point ---
name: 509
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/2r/6t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: H2O-32 (NREP 3) linear scaling test (864 H2O)
input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
required files: []
output file: result.log
# nodes = 8
# ranks/node = 1
# threads/rank = 12
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/26
job id: 50071938
--- Point ---
name: 510
plot: h2o_32_nrep3_ls
regex: CP2K
label: (8n/1r/12t)
--- Point ---
name: 511
plot: h2o_32_nrep3_ls_mem
regex: Estimated peak process memory
label: (8n/1r/12t)
~~~~~~~ END TEST ~~~~~~~
~~~~~~~~~ TEST ~~~~~~~~~
description: 512 H2O (4 NVE MD steps on 64 nodes)
input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
required files: []
output file: result.log
# nodes = 64
# ranks/node = 12
# threads/rank = 1
nrepeat = 1
time[min] = 10
run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/27
job id: 50071939
--- 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/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/01/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 15 177869.
MP_Allreduce 424 8.
MP_Sync 3
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.018 0.034 133.096 133.097
farming_run 1 2.0 132.546 132.548 133.068 133.072
-------------------------------------------------------------------------------
@@@@@@@@@@ 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 1.491730E+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 0.024 114.032 114.033
qs_energies 1 2.0 0.000 0.000 113.828 113.830
mp2_main 1 3.0 0.000 0.000 111.773 111.776
mp2_gpw_main 1 4.0 0.027 0.033 110.795 110.798
mp2_ri_gpw_compute_in 1 5.0 0.171 0.173 92.049 92.207
mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 54.565 54.724
mp2_eri_3c_integrate_gpw 272 7.0 0.151 0.164 40.967 45.778
get_2c_integrals 1 6.0 0.008 0.009 36.493 37.311
integrate_v_rspace 273 8.0 0.438 0.454 24.565 29.024
pw_transfer 6555 10.6 0.380 0.394 26.754 27.036
fft_wrap_pw1pw2 5465 11.4 0.045 0.048 25.378 25.585
grid_integrate_task_list 273 9.0 20.482 25.366 20.482 25.366
fft_wrap_pw1pw2_100 2178 12.4 0.028 0.029 22.907 23.097
compute_2c_integrals 1 7.0 0.002 0.002 18.992 18.993
rpa_ri_compute_en 1 5.0 0.019 0.023 18.642 18.780
compute_2c_integrals_loop_lm 1 8.0 0.002 0.003 18.555 18.729
mp2_eri_2c_integrate_gpw 1 9.0 2.380 2.417 18.553 18.728
cp_fm_cholesky_decompose 12 8.2 17.427 18.209 17.427 18.209
cholesky_decomp 1 7.0 0.000 0.000 16.345 17.126
fft3d_s 5443 13.4 16.083 16.288 16.104 16.309
ao_to_mo_and_store_B_mult_1 272 7.0 10.775 15.325 10.775 15.325
calculate_wavefunction 272 8.0 5.399 5.488 12.307 13.048
rpa_num_int 1 6.0 0.001 0.019 10.596 10.606
rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.580 10.584
calc_mat_Q 8 8.0 0.000 0.000 9.451 9.534
contract_S_to_Q 8 9.0 0.000 0.000 8.876 8.960
calc_potential_gpw 544 9.5 0.004 0.004 8.225 8.678
parallel_gemm_fm 14 9.1 0.000 0.000 8.469 8.587
parallel_gemm_fm_cosma 14 10.1 8.469 8.587 8.469 8.587
mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.001 8.053 8.312
potential_pw2rs 545 10.0 0.106 0.108 7.464 8.199
create_integ_mat 1 6.0 0.016 0.032 7.794 7.804
collocate_single_gaussian 272 10.0 0.039 0.041 7.314 7.600
array2fm 1 7.0 0.000 0.000 6.685 7.215
pw_scatter_s 2720 13.7 4.347 4.533 4.347 4.533
pw_gather_s 2722 13.2 3.439 3.845 3.439 3.845
array2fm_buffer_send 1 8.0 2.984 3.171 2.984 3.171
pw_poisson_solve 545 10.5 1.118 1.169 2.198 2.335
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=110.797845, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/02/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 0.000000E+00 0.0% 0.0% 0.0%
flops max/rank 0.000000E+00 0.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 0 0.0% 0.0% 0.0%
number of processed stacks 0 0.0% 0.0% 0.0%
average stack size 0.0 0.0 0.0
marketing flops 0.000000E+00
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 1 12.
MP_Allreduce 19 21.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 205321.
MP_Allreduce 424 9.
MP_Sync 4
MP_comm_split 1
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.035 417.919 417.921
farming_run 1 2.0 417.141 417.154 417.884 417.886
-------------------------------------------------------------------------------
@@@@@@@@@@ Run number: 2 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0%
flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0%
flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0%
flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0%
flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0%
flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0%
flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0%
flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0%
flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0%
flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0%
flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0%
flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0%
flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 7.172206E+12 0.0% 0.0% 100.0%
flops max/rank 150.696064E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 249788822 0.0% 0.0% 100.0%
number of processed stacks 98736 0.0% 0.0% 100.0%
average stack size 0.0 0.0 2529.9
marketing flops 7.174951E+12
-------------------------------------------------------------------------------
# multiplications 1140
max memory usage/rank 1.239192E+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 0.032 215.897 215.897
qs_energies 1 2.0 0.000 0.000 215.671 215.689
scf_env_do_scf 1 3.0 0.000 0.000 113.949 113.949
qs_ks_update_qs_env 5 5.0 0.000 0.000 113.064 113.071
rebuild_ks_matrix 4 6.0 0.000 0.000 113.063 113.070
qs_ks_build_kohn_sham_matrix 4 7.0 0.054 0.061 113.063 113.070
hfx_ks_matrix 4 8.0 0.001 0.001 112.718 112.723
integrate_four_center 4 9.0 0.153 0.465 112.718 112.723
integrate_four_center_main 4 10.0 0.100 0.694 101.586 104.305
integrate_four_center_bin 265 11.0 101.486 104.246 101.486 104.246
mp2_main 1 3.0 0.000 0.000 101.433 101.452
mp2_gpw_main 1 4.0 0.047 0.066 100.582 100.601
init_scf_loop 1 4.0 0.000 0.000 95.836 95.837
mp2_ri_gpw_compute_in 1 5.0 0.064 0.064 73.977 74.974
mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 53.826 54.823
mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.164 41.496 46.530
integrate_v_rspace 95 8.0 0.397 0.562 27.960 32.822
pw_transfer 2240 10.6 0.145 0.168 29.541 29.949
fft_wrap_pw1pw2 1868 11.4 0.017 0.020 28.548 28.928
mp2_ri_gpw_compute_en 1 5.0 0.059 0.077 26.461 28.513
grid_integrate_task_list 95 9.0 23.377 28.469 23.377 28.469
ao_to_mo_and_store_B_mult_1 91 7.0 10.656 28.176 10.656 28.176
fft_wrap_pw1pw2_100 730 12.4 0.012 0.014 26.295 26.662
mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.841 1.898 24.805 24.814
get_2c_integrals 1 6.0 0.000 0.000 20.056 20.087
compute_2c_integrals 1 7.0 0.002 0.003 19.038 19.040
compute_2c_integrals_loop_lm 1 8.0 0.001 0.001 18.666 18.914
mp2_eri_2c_integrate_gpw 1 9.0 1.728 1.847 18.665 18.913
fft3d_s 1823 13.4 18.485 18.824 18.499 18.837
scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 18.111 18.111
calculate_wavefunction 91 8.0 2.010 2.035 9.623 9.832
mp2_ri_gpw_compute_en_expansio 172 7.0 0.560 0.584 8.697 9.204
potential_pw2rs 186 10.0 0.033 0.035 8.463 8.965
local_gemm 172 8.0 8.137 8.639 8.137 8.639
mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.000 0.001 8.184 8.587
mp2_ri_gpw_compute_en_comm 22 7.0 0.501 0.517 7.875 8.419
calc_potential_gpw 182 9.5 0.002 0.002 7.894 8.051
collocate_single_gaussian 91 10.0 0.017 0.021 7.770 8.014
integrate_four_center_load 4 10.0 0.000 0.000 6.758 6.762
hfx_load_balance 1 11.0 0.000 0.000 6.757 6.762
mp2_ri_gpw_compute_en_ener 172 7.0 6.346 6.446 6.346 6.446
mp_sendrecv_dm3 2068 8.0 5.908 6.422 5.908 6.422
mp_sync 37 10.5 3.122 6.086 3.122 6.086
pw_gather_s 912 13.2 4.495 4.982 4.495 4.982
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.578517, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1498.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 453.115904E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 9436608
MPI messages size (bytes):
total size 333.233553E+09
min size 0.000000E+00
max size 315.840000E+03
average size 35.312852E+03
MPI breakdown and total messages size (bytes):
size <= 128 4913240 0
128 < size <= 8192 1155432 9465298944
8192 < size <= 32768 1984512 54190407680
32768 < size <= 131072 551296 42776657920
131072 < size <= 4194304 832128 226802306368
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3683 62379.
MP_Allreduce 10329 270.
MP_Sync 530
MP_Alltoall 2083 592243.
MP_SendRecv 22610 5520.
MP_ISendRecv 22610 5520.
MP_Wait 37876
MP_comm_split 50
MP_ISend 20771 42672.
MP_IRecv 20771 42672.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.012 0.028 54.263 54.264
qs_mol_dyn_low 1 2.0 0.003 0.003 54.008 54.017
qs_forces 11 3.9 0.002 0.002 53.949 53.950
qs_energies 11 4.9 0.001 0.001 52.480 52.503
scf_env_do_scf 11 5.9 0.000 0.001 46.310 46.311
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 44.308 44.308
dbcsr_multiply_generic 2286 12.5 0.094 0.098 34.418 34.935
qs_scf_new_mos 108 7.5 0.000 0.001 34.480 34.760
qs_scf_loop_do_ot 108 8.5 0.000 0.001 34.479 34.759
ot_scf_mini 108 9.5 0.002 0.002 32.787 32.965
multiply_cannon 2286 13.5 0.178 0.186 26.819 28.329
multiply_cannon_loop 2286 14.5 1.832 1.934 26.187 27.733
velocity_verlet 10 3.0 0.002 0.005 26.380 26.381
ot_mini 108 10.5 0.001 0.001 19.949 20.209
qs_ot_get_derivative 108 11.5 0.001 0.001 16.790 16.987
mp_waitall_1 245248 16.5 8.694 15.245 8.694 15.245
multiply_cannon_metrocomm3 54864 15.5 0.073 0.077 6.240 13.630
multiply_cannon_multrec 54864 15.5 3.655 5.693 7.890 11.378
qs_ot_get_p 119 10.4 0.001 0.001 8.064 8.338
rebuild_ks_matrix 119 8.3 0.000 0.000 7.721 7.875
qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.720 7.874
mp_sum_l 7287 12.8 5.704 7.489 5.704 7.489
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.796 6.940
multiply_cannon_sync_h2d 54864 15.5 5.213 6.469 5.213 6.469
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.725 6.183
dbcsr_mm_accdrv_process 76910 16.1 1.835 2.899 4.149 5.915
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.579 5.691
qs_ot_p2m_diag 50 11.0 0.004 0.006 5.207 5.256
init_scf_run 11 5.9 0.000 0.001 4.922 4.922
scf_env_initial_rho_setup 11 6.9 0.001 0.001 4.922 4.922
cp_dbcsr_syevd 50 12.0 0.003 0.003 4.392 4.393
sum_up_and_integrate 119 10.3 0.001 0.002 4.342 4.348
integrate_v_rspace 119 11.3 0.002 0.002 4.331 4.338
cp_fm_diag_elpa 50 13.0 0.000 0.000 4.206 4.207
cp_fm_redistribute_end 50 14.0 2.147 4.184 2.152 4.186
qs_rho_update_rho_low 119 7.7 0.000 0.000 4.026 4.150
calculate_rho_elec 119 8.7 0.011 0.017 4.026 4.149
cp_fm_diag_elpa_base 50 14.0 2.029 4.080 2.033 4.087
calculate_dm_sparse 119 9.5 0.000 0.000 3.099 3.237
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.935 3.136
apply_single 119 13.6 0.000 0.000 2.935 3.136
jit_kernel_multiply 13 15.8 2.250 2.956 2.250 2.956
multiply_cannon_metrocomm1 54864 15.5 0.055 0.060 1.848 2.826
acc_transpose_blocks 54864 15.5 0.225 0.249 2.246 2.808
ot_diis_step 108 11.5 0.006 0.006 2.806 2.807
calculate_first_density_matrix 1 7.0 0.000 0.000 2.755 2.762
qs_ot_get_orbitals 108 10.5 0.000 0.000 2.566 2.651
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.369 2.370
density_rs2pw 119 9.7 0.004 0.004 2.047 2.194
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.105 2.155
grid_integrate_task_list 119 12.3 2.016 2.108 2.016 2.108
wfi_extrapolate 11 7.9 0.001 0.001 2.096 2.096
mp_sum_d 4137 12.0 1.488 2.078 1.488 2.078
init_scf_loop 11 6.9 0.000 0.000 1.987 1.987
potential_pw2rs 119 12.3 0.004 0.004 1.737 1.748
pw_transfer 1439 11.6 0.052 0.056 1.581 1.646
make_m2s 4572 13.5 0.053 0.055 1.575 1.619
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.571 1.606
fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.506 1.574
make_images 4572 14.5 0.133 0.139 1.494 1.538
transfer_rs2pw 487 10.6 0.005 0.006 1.294 1.446
acc_transpose_blocks_sync 164592 16.5 1.192 1.431 1.192 1.431
mp_alltoall_d11v 2130 13.8 1.261 1.422 1.261 1.422
grid_collocate_task_list 119 9.7 1.350 1.410 1.350 1.410
mp_waitany 12084 13.8 1.232 1.377 1.232 1.377
transfer_pw2rs 487 13.2 0.005 0.006 1.274 1.280
fft3d_ps 1201 14.6 0.369 0.473 1.219 1.279
dbcsr_dot_sd 1205 11.9 0.049 0.059 0.889 1.277
fft_wrap_pw1pw2_140 487 13.2 0.107 0.114 1.165 1.235
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.264000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.181818, yerr=1.113404
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 488.882176E+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 762437.
MP_SendRecv 16779 37093.
MP_ISendRecv 16779 37093.
MP_Wait 23539
MP_comm_split 50
MP_ISend 5720 128509.
MP_IRecv 5720 128509.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.007 0.030 38.312 38.313
qs_mol_dyn_low 1 2.0 0.003 0.003 38.118 38.146
qs_forces 11 3.9 0.014 0.021 37.891 37.891
qs_energies 11 4.9 0.001 0.002 36.227 36.242
scf_env_do_scf 11 5.9 0.001 0.001 31.253 31.253
scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 28.872 28.872
dbcsr_multiply_generic 2286 12.5 0.101 0.104 21.813 22.169
qs_scf_new_mos 108 7.5 0.001 0.001 20.389 20.618
qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.389 20.618
ot_scf_mini 108 9.5 0.002 0.003 19.458 19.623
velocity_verlet 10 3.0 0.001 0.002 18.250 18.254
multiply_cannon 2286 13.5 0.206 0.214 16.735 18.215
multiply_cannon_loop 2286 14.5 1.187 1.248 15.597 17.135
ot_mini 108 10.5 0.001 0.001 12.011 12.239
mp_waitall_1 200699 16.5 5.405 10.507 5.405 10.507
qs_ot_get_derivative 108 11.5 0.001 0.001 9.659 9.827
multiply_cannon_metrocomm3 27432 15.5 0.071 0.074 3.955 9.282
multiply_cannon_multrec 27432 15.5 1.833 4.313 6.123 9.006
rebuild_ks_matrix 119 8.3 0.000 0.000 6.669 6.821
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.015 6.669 6.820
dbcsr_mm_accdrv_process 47894 16.0 3.576 5.808 4.212 6.263
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.865 6.003
qs_ot_get_p 119 10.4 0.001 0.001 4.544 4.764
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.601 4.513
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.060 4.056
apply_single 119 13.6 0.000 0.000 3.060 4.056
mp_sum_l 7287 12.8 2.052 4.017 2.052 4.017
init_scf_run 11 5.9 0.000 0.001 3.762 3.762
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.762 3.762
sum_up_and_integrate 119 10.3 0.001 0.001 3.613 3.620
integrate_v_rspace 119 11.3 0.002 0.003 3.599 3.607
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.545 3.581
calculate_rho_elec 119 8.7 0.021 0.024 3.545 3.580
qs_ot_p2m_diag 50 11.0 0.008 0.012 2.932 2.950
make_m2s 4572 13.5 0.051 0.053 2.570 2.895
make_images 4572 14.5 0.205 0.243 2.480 2.808
cp_dbcsr_syevd 50 12.0 0.003 0.003 2.541 2.542
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.285 2.372
init_scf_loop 11 6.9 0.000 0.000 2.361 2.362
ot_diis_step 108 11.5 0.011 0.011 2.303 2.304
calculate_first_density_matrix 1 7.0 0.000 0.001 2.277 2.280
cp_fm_diag_elpa 50 13.0 0.000 0.000 2.234 2.234
cp_fm_redistribute_end 50 14.0 1.133 2.211 1.136 2.213
multiply_cannon_sync_h2d 27432 15.5 1.690 2.187 1.690 2.187
cp_fm_diag_elpa_base 50 14.0 1.046 2.125 1.074 2.160
calculate_dm_sparse 119 9.5 0.000 0.001 2.067 2.148
acc_transpose_blocks 27432 15.5 0.114 0.120 1.612 1.952
grid_integrate_task_list 119 12.3 1.827 1.930 1.827 1.930
density_rs2pw 119 9.7 0.004 0.004 1.841 1.928
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.855 1.857
pw_transfer 1439 11.6 0.065 0.069 1.807 1.838
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.715 1.748
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.662 1.702
jit_kernel_multiply 9 16.3 0.578 1.699 0.578 1.699
make_images_data 4572 15.5 0.047 0.053 1.230 1.586
prepare_preconditioner 11 7.9 0.000 0.000 1.492 1.518
make_preconditioner 11 8.9 0.000 0.000 1.492 1.518
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.397 1.453
hybrid_alltoall_any 4725 16.4 0.053 0.115 1.095 1.435
wfi_extrapolate 11 7.9 0.001 0.001 1.427 1.427
fft_wrap_pw1pw2_140 487 13.2 0.127 0.132 1.377 1.410
mp_alltoall_d11v 2130 13.8 1.188 1.394 1.188 1.394
potential_pw2rs 119 12.3 0.006 0.006 1.374 1.380
fft3d_ps 1201 14.6 0.523 0.579 1.347 1.373
grid_collocate_task_list 119 9.7 1.289 1.345 1.289 1.345
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.249 1.260
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.190 1.236
transfer_rs2pw 487 10.6 0.005 0.006 1.032 1.152
mp_sum_d 4137 12.0 0.528 1.001 0.528 1.001
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.937 0.949
mp_allgather_i34 2286 14.5 0.564 0.947 0.564 0.947
acc_transpose_blocks_sync 82296 16.5 0.811 0.935 0.811 0.935
acc_transpose_blocks_kernels 27432 16.5 0.188 0.277 0.663 0.875
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.860 0.874
transfer_pw2rs 487 13.2 0.004 0.005 0.854 0.860
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.313000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.636364, yerr=1.610913
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 520.589312E+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 0.008 0.026 31.900 31.900
qs_mol_dyn_low 1 2.0 0.003 0.003 31.701 31.710
qs_forces 11 3.9 0.002 0.002 31.645 31.646
qs_energies 11 4.9 0.001 0.001 30.111 30.113
scf_env_do_scf 11 5.9 0.000 0.001 25.404 25.404
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 22.975 22.975
dbcsr_multiply_generic 2286 12.5 0.096 0.100 16.777 16.878
qs_scf_new_mos 108 7.5 0.001 0.001 15.325 15.341
qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.324 15.340
velocity_verlet 10 3.0 0.001 0.002 15.192 15.193
ot_scf_mini 108 9.5 0.002 0.002 14.569 14.586
multiply_cannon 2286 13.5 0.192 0.196 13.583 14.231
multiply_cannon_loop 2286 14.5 0.857 0.882 12.838 13.519
ot_mini 108 10.5 0.001 0.001 9.012 9.032
qs_ot_get_derivative 108 11.5 0.001 0.001 7.527 7.545
multiply_cannon_multrec 18288 15.5 1.867 2.907 6.932 7.268
rebuild_ks_matrix 119 8.3 0.000 0.001 5.957 5.979
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.012 5.957 5.978
dbcsr_mm_accdrv_process 38222 16.0 4.899 5.668 4.973 5.768
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.253 5.274
sum_up_and_integrate 119 10.3 0.001 0.001 3.545 3.550
integrate_v_rspace 119 11.3 0.002 0.003 3.533 3.539
init_scf_run 11 5.9 0.000 0.001 3.458 3.458
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.458 3.458
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.869 3.439
qs_ot_get_p 119 10.4 0.001 0.001 3.328 3.351
mp_waitall_1 158411 16.6 2.640 3.325 2.640 3.325
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.235 3.239
calculate_rho_elec 119 8.7 0.031 0.031 3.235 3.238
init_scf_loop 11 6.9 0.000 0.000 2.414 2.415
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.965 2.341
apply_single 119 13.6 0.000 0.000 1.965 2.341
calculate_first_density_matrix 1 7.0 0.000 0.000 2.250 2.251
qs_ot_p2m_diag 50 11.0 0.012 0.012 2.229 2.235
multiply_cannon_metrocomm3 18288 15.5 0.048 0.049 1.478 2.219
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.931 1.931
density_rs2pw 119 9.7 0.004 0.004 1.808 1.897
make_m2s 4572 13.5 0.044 0.045 1.770 1.897
grid_integrate_task_list 119 12.3 1.803 1.895 1.803 1.895
pw_transfer 1439 11.6 0.065 0.069 1.839 1.848
calculate_dm_sparse 119 9.5 0.000 0.001 1.836 1.846
make_images 4572 14.5 0.191 0.203 1.684 1.811
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.746 1.756
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.703 1.710
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.687 1.697
cp_fm_diag_elpa_base 50 14.0 1.664 1.675 1.685 1.695
acc_transpose_blocks 18288 15.5 0.078 0.081 1.604 1.674
prepare_preconditioner 11 7.9 0.000 0.000 1.660 1.663
make_preconditioner 11 8.9 0.000 0.000 1.660 1.663
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.656 1.657
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.516 1.600
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.493 1.500
ot_diis_step 108 11.5 0.011 0.011 1.469 1.469
fft_wrap_pw1pw2_140 487 13.2 0.179 0.182 1.412 1.423
mp_sum_l 7287 12.8 1.028 1.414 1.028 1.414
potential_pw2rs 119 12.3 0.007 0.008 1.355 1.360
grid_collocate_task_list 119 9.7 1.235 1.321 1.235 1.321
fft3d_ps 1201 14.6 0.544 0.567 1.301 1.312
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.176 1.181
multiply_cannon_sync_h2d 18288 15.5 1.036 1.171 1.036 1.171
wfi_extrapolate 11 7.9 0.001 0.001 1.154 1.154
transfer_rs2pw 487 10.6 0.005 0.005 0.983 1.090
qs_energies_init_hamiltonians 11 5.9 0.003 0.005 1.033 1.034
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.951 0.968
make_images_data 4572 15.5 0.047 0.051 0.749 0.890
mp_alltoall_d11v 2130 13.8 0.654 0.848 0.654 0.848
transfer_pw2rs 487 13.2 0.004 0.004 0.834 0.837
hybrid_alltoall_any 4725 16.4 0.058 0.115 0.650 0.810
acc_transpose_blocks_kernels 18288 16.5 0.218 0.224 0.779 0.795
acc_transpose_blocks_sync 54864 16.5 0.728 0.793 0.728 0.793
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.774 0.777
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.674 0.742
cp_fm_cholesky_invert 11 10.9 0.698 0.702 0.698 0.702
mp_alltoall_z22v 1201 16.6 0.608 0.674 0.608 0.674
mp_waitany 9880 13.7 0.548 0.669 0.548 0.669
transfer_rs2pw_140 130 11.5 0.115 0.121 0.541 0.648
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.900000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.090909, yerr=1.311110
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/06/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0%
flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0%
flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0%
flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0%
flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0%
flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0%
flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0%
flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0%
flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0%
flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0%
flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0%
flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 1.880888E+12 0.0% 0.0% 100.0%
flops max/rank 114.044384E+09 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 146984760 0.0% 0.0% 100.0%
number of processed stacks 3805952 0.0% 0.0% 100.0%
average stack size 0.0 0.0 38.6
marketing flops 2.107592E+12
-------------------------------------------------------------------------------
# multiplications 2286
max memory usage/rank 554.856448E+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 0.008 0.025 36.272 36.272
qs_mol_dyn_low 1 2.0 0.003 0.003 36.048 36.056
qs_forces 11 3.9 0.002 0.003 35.707 35.708
qs_energies 11 4.9 0.001 0.001 34.009 34.014
scf_env_do_scf 11 5.9 0.000 0.001 29.078 29.079
scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 25.718 25.718
dbcsr_multiply_generic 2286 12.5 0.102 0.105 19.799 19.931
velocity_verlet 10 3.0 0.010 0.022 18.591 18.604
qs_scf_new_mos 108 7.5 0.001 0.001 17.723 17.775
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.722 17.774
ot_scf_mini 108 9.5 0.002 0.003 16.690 16.751
multiply_cannon 2286 13.5 0.216 0.224 16.044 16.486
multiply_cannon_loop 2286 14.5 1.564 1.627 15.103 15.430
ot_mini 108 10.5 0.001 0.001 10.302 10.369
multiply_cannon_multrec 27432 15.5 2.446 3.151 9.016 9.328
qs_ot_get_derivative 108 11.5 0.001 0.001 8.432 8.494
dbcsr_mm_accdrv_process 47916 15.9 6.090 7.771 6.469 7.833
rebuild_ks_matrix 119 8.3 0.000 0.000 6.258 6.310
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.257 6.310
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.541 5.587
init_scf_run 11 5.9 0.000 0.001 3.610 3.610
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.610 3.610
qs_ot_get_p 119 10.4 0.001 0.001 3.529 3.606
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.038 3.517
sum_up_and_integrate 119 10.3 0.001 0.001 3.430 3.438
integrate_v_rspace 119 11.3 0.002 0.003 3.419 3.427
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.331 3.361
calculate_rho_elec 119 8.7 0.040 0.046 3.330 3.361
init_scf_loop 11 6.9 0.000 0.000 3.341 3.342
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.199 2.665
apply_single 119 13.6 0.000 0.000 2.198 2.664
acc_transpose_blocks 27432 15.5 0.119 0.124 2.436 2.530
prepare_preconditioner 11 7.9 0.000 0.000 2.522 2.530
make_preconditioner 11 8.9 0.000 0.000 2.522 2.529
make_full_inverse_cholesky 11 9.9 0.000 0.000 2.126 2.455
make_m2s 4572 13.5 0.054 0.055 2.262 2.373
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.338 2.368
make_images 4572 14.5 0.273 0.334 2.155 2.265
calculate_first_density_matrix 1 7.0 0.000 0.000 2.244 2.246
calculate_dm_sparse 119 9.5 0.000 0.000 2.151 2.212
qs_ot_p2m_diag 50 11.0 0.015 0.022 2.135 2.144
mp_waitall_1 137007 16.6 1.596 2.077 1.596 2.077
pw_transfer 1439 11.6 0.064 0.068 1.958 1.995
grid_integrate_task_list 119 12.3 1.826 1.909 1.826 1.909
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.866 1.906
density_rs2pw 119 9.7 0.004 0.004 1.773 1.863
ot_diis_step 108 11.5 0.012 0.012 1.829 1.829
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.796 1.796
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.732 1.732
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.621 1.635
mp_sum_l 7287 12.8 1.057 1.614 1.057 1.614
fft_wrap_pw1pw2_140 487 13.2 0.227 0.233 1.552 1.593
acc_transpose_blocks_sync 82296 16.5 1.474 1.557 1.474 1.557
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.500 1.510
cp_fm_diag_elpa_base 50 14.0 1.467 1.485 1.498 1.508
fft3d_ps 1201 14.6 0.590 0.650 1.355 1.380
grid_collocate_task_list 119 9.7 1.246 1.331 1.246 1.331
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.301 1.319
wfi_extrapolate 11 7.9 0.001 0.001 1.313 1.313
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.245 1.254
potential_pw2rs 119 12.3 0.008 0.009 1.240 1.242
multiply_cannon_metrocomm3 27432 15.5 0.039 0.040 0.684 1.171
cp_fm_upper_to_full 72 14.2 0.821 1.170 0.821 1.170
jit_kernel_multiply 6 16.2 0.314 1.082 0.314 1.082
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.067 1.067
dbcsr_complete_redistribute 329 12.2 0.132 0.158 0.770 1.047
transfer_rs2pw 487 10.6 0.004 0.005 0.864 0.959
make_images_data 4572 15.5 0.048 0.053 0.841 0.959
hybrid_alltoall_any 4725 16.4 0.066 0.156 0.726 0.899
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.799 0.876
mp_alltoall_d11v 2130 13.8 0.740 0.849 0.740 0.849
copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.569 0.839
acc_transpose_blocks_kernels 27432 16.5 0.271 0.279 0.815 0.823
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.805 0.810
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.272000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.909091, yerr=2.391445
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 630.190080E+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 0.008 0.028 30.974 30.975
qs_mol_dyn_low 1 2.0 0.003 0.003 30.737 30.756
qs_forces 11 3.9 0.002 0.002 30.644 30.645
qs_energies 11 4.9 0.001 0.001 28.914 28.917
scf_env_do_scf 11 5.9 0.008 0.051 23.967 23.967
scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 21.253 21.254
velocity_verlet 10 3.0 0.002 0.002 15.603 15.608
dbcsr_multiply_generic 2286 12.5 0.095 0.098 14.194 14.356
qs_scf_new_mos 108 7.5 0.001 0.001 13.077 13.115
qs_scf_loop_do_ot 108 8.5 0.001 0.001 13.076 13.114
ot_scf_mini 108 9.5 0.002 0.002 12.298 12.334
multiply_cannon 2286 13.5 0.225 0.232 11.101 11.475
multiply_cannon_loop 2286 14.5 0.643 0.674 10.072 10.351
ot_mini 108 10.5 0.001 0.001 7.052 7.094
multiply_cannon_multrec 9144 15.5 1.729 1.939 6.156 6.415
rebuild_ks_matrix 119 8.3 0.000 0.000 6.067 6.100
qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.014 6.067 6.099
qs_ot_get_derivative 108 11.5 0.001 0.001 5.685 5.718
qs_ks_update_qs_env 119 7.6 0.001 0.001 5.405 5.434
dbcsr_mm_accdrv_process 12550 15.8 3.610 4.331 4.319 4.411
qs_rho_update_rho_low 119 7.7 0.001 0.001 3.645 3.654
calculate_rho_elec 119 8.7 0.060 0.061 3.645 3.653
sum_up_and_integrate 119 10.3 0.001 0.001 3.633 3.638
integrate_v_rspace 119 11.3 0.003 0.003 3.623 3.627
init_scf_run 11 5.9 0.000 0.001 3.483 3.483
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.482 3.483
qs_ot_get_p 119 10.4 0.001 0.001 3.196 3.234
init_scf_loop 11 6.9 0.000 0.000 2.685 2.694
mp_waitall_1 115863 16.7 1.984 2.674 1.984 2.674
make_m2s 4572 13.5 0.033 0.035 2.111 2.265
pw_transfer 1439 11.6 0.066 0.067 2.241 2.252
calculate_first_density_matrix 1 7.0 0.000 0.001 2.251 2.252
make_images 4572 14.5 0.269 0.300 2.022 2.175
fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.148 2.159
qs_ot_p2m_diag 50 11.0 0.022 0.023 2.082 2.086
density_rs2pw 119 9.7 0.003 0.003 1.990 2.057
grid_integrate_task_list 119 12.3 1.877 1.957 1.877 1.957
prepare_preconditioner 11 7.9 0.000 0.000 1.887 1.891
make_preconditioner 11 8.9 0.000 0.000 1.887 1.891
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.853 1.877
calculate_dm_sparse 119 9.5 0.000 0.000 1.853 1.872
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.822 1.824
make_full_inverse_cholesky 11 9.9 0.000 0.000 1.765 1.798
fft_wrap_pw1pw2_140 487 13.2 0.324 0.331 1.745 1.756
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.694 1.696
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.547 1.562
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.520 1.531
acc_transpose_blocks 9144 15.5 0.042 0.044 1.472 1.518
fft3d_ps 1201 14.6 0.651 0.663 1.499 1.511
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.486 1.493
cp_fm_diag_elpa_base 50 14.0 1.458 1.476 1.485 1.491
potential_pw2rs 119 12.3 0.010 0.011 1.412 1.416
grid_collocate_task_list 119 9.7 1.308 1.380 1.308 1.380
ot_diis_step 108 11.5 0.012 0.013 1.338 1.338
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.271 1.301
apply_single 119 13.6 0.000 0.000 1.271 1.301
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.228 1.228
hybrid_alltoall_any 4725 16.4 0.065 0.176 0.907 1.198
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.180 1.187
jit_kernel_multiply 6 15.3 0.669 1.181 0.669 1.181
wfi_extrapolate 11 7.9 0.001 0.001 1.174 1.174
make_images_data 4572 15.5 0.042 0.046 0.944 1.168
transfer_rs2pw 487 10.6 0.004 0.004 0.938 1.015
cp_fm_cholesky_invert 11 10.9 0.988 0.992 0.988 0.992
mp_alltoall_d11v 2130 13.8 0.885 0.959 0.885 0.959
multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 0.485 0.959
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.872 0.921
qs_ot_get_orbitals 108 10.5 0.000 0.000 0.906 0.916
mp_allgather_i34 2286 14.5 0.344 0.858 0.344 0.858
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.783 0.786
transfer_pw2rs 487 13.2 0.003 0.003 0.763 0.766
acc_transpose_blocks_sync 27432 16.5 0.718 0.763 0.718 0.763
mp_alltoall_z22v 1201 16.6 0.722 0.761 0.722 0.761
mp_sum_l 7287 12.8 0.526 0.750 0.526 0.750
qs_env_update_s_mstruct 11 6.9 0.000 0.001 0.676 0.725
acc_transpose_blocks_kernels 9144 16.5 0.118 0.121 0.696 0.698
multiply_cannon_metrocomm1 9144 15.5 0.023 0.024 0.465 0.645
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=30.975000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=597.272727, yerr=6.467976
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 777.318400E+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 0.011 0.033 42.476 42.478
qs_mol_dyn_low 1 2.0 0.003 0.003 42.274 42.281
qs_forces 11 3.9 0.002 0.002 42.207 42.208
qs_energies 11 4.9 0.001 0.001 40.223 40.226
scf_env_do_scf 11 5.9 0.001 0.001 34.585 34.585
scf_env_do_scf_inner_loop 108 6.5 0.006 0.014 26.828 26.829
velocity_verlet 10 3.0 0.015 0.016 23.957 23.962
dbcsr_multiply_generic 2286 12.5 0.105 0.106 18.854 19.101
qs_scf_new_mos 108 7.5 0.001 0.001 17.174 17.272
qs_scf_loop_do_ot 108 8.5 0.001 0.001 17.173 17.271
ot_scf_mini 108 9.5 0.002 0.002 16.012 16.114
multiply_cannon 2286 13.5 0.295 0.303 14.972 15.947
multiply_cannon_loop 2286 14.5 0.872 0.884 13.721 14.735
ot_mini 108 10.5 0.001 0.001 9.749 9.870
multiply_cannon_multrec 9144 15.5 3.361 4.638 8.791 8.884
qs_ot_get_derivative 108 11.5 0.001 0.001 7.715 7.817
init_scf_loop 11 6.9 0.000 0.000 7.730 7.732
rebuild_ks_matrix 119 8.3 0.000 0.000 7.220 7.360
qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.220 7.360
prepare_preconditioner 11 7.9 0.000 0.000 6.776 6.789
make_preconditioner 11 8.9 0.000 0.000 6.776 6.788
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.317 6.671
qs_ks_update_qs_env 119 7.6 0.001 0.001 6.514 6.641
dbcsr_mm_accdrv_process 12550 15.8 4.487 5.845 5.297 6.565
cp_fm_upper_to_full 72 14.2 3.169 4.575 3.169 4.575
qs_rho_update_rho_low 119 7.7 0.001 0.001 4.167 4.174
calculate_rho_elec 119 8.7 0.117 0.120 4.166 4.174
sum_up_and_integrate 119 10.3 0.001 0.001 3.817 3.824
integrate_v_rspace 119 11.3 0.003 0.003 3.807 3.814
init_scf_run 11 5.9 0.000 0.001 3.585 3.585
scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.585 3.585
qs_ot_get_p 119 10.4 0.001 0.001 3.345 3.481
qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.800 3.222
mp_waitall_1 94719 16.7 2.136 3.138 2.136 3.138
pw_transfer 1439 11.6 0.068 0.069 3.013 3.019
fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.915 2.920
dbcsr_complete_redistribute 329 12.2 0.281 0.286 1.982 2.802
copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.686 2.507
apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.212 2.498
apply_single 119 13.6 0.000 0.000 2.211 2.498
fft_wrap_pw1pw2_140 487 13.2 0.648 0.653 2.483 2.491
make_m2s 4572 13.5 0.037 0.037 2.308 2.450
make_images 4572 14.5 0.356 0.391 2.186 2.328
mp_alltoall_i22 627 13.8 1.434 2.294 1.434 2.294
calculate_dm_sparse 119 9.5 0.000 0.000 2.253 2.272
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.453 2.267
density_rs2pw 119 9.7 0.003 0.004 2.214 2.225
multiply_cannon_metrocomm3 9144 15.5 0.021 0.021 1.250 2.175
calculate_first_density_matrix 1 7.0 0.000 0.000 2.130 2.131
qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.063 2.113
grid_integrate_task_list 119 12.3 2.065 2.073 2.065 2.073
ot_diis_step 108 11.5 0.014 0.014 2.010 2.010
qs_ot_p2m_diag 50 11.0 0.042 0.043 1.973 1.975
acc_transpose_blocks 9144 15.5 0.044 0.045 1.838 1.854
fft3d_ps 1201 14.6 0.868 0.889 1.837 1.840
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.811 1.811
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 1.773 1.774
mp_sum_l 7287 12.8 1.022 1.728 1.022 1.728
cp_dbcsr_syevd 50 12.0 0.003 0.003 1.620 1.621
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.564 1.606
grid_collocate_task_list 119 9.7 1.511 1.529 1.511 1.529
wfi_extrapolate 11 7.9 0.001 0.001 1.392 1.392
cp_fm_cholesky_invert 11 10.9 1.383 1.386 1.383 1.386
potential_pw2rs 119 12.3 0.014 0.014 1.363 1.365
cp_fm_diag_elpa 50 13.0 0.000 0.000 1.335 1.335
cp_fm_diag_elpa_base 50 14.0 1.190 1.243 1.334 1.334
qs_ot_get_orbitals 108 10.5 0.000 0.000 1.310 1.330
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.256 1.264
hybrid_alltoall_any 4725 16.4 0.091 0.150 1.046 1.253
mp_alltoall_d11v 2130 13.8 1.132 1.151 1.132 1.151
make_images_data 4572 15.5 0.046 0.049 0.956 1.138
acc_transpose_blocks_sync 27432 16.5 1.112 1.128 1.112 1.128
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.102 1.121
build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.984 1.038
jit_kernel_multiply 6 15.5 0.781 1.013 0.781 1.013
qs_create_task_list 11 7.9 0.001 0.002 0.929 0.940
generate_qs_task_list 11 8.9 0.368 0.387 0.928 0.938
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.916 0.928
mp_alltoall_z22v 1201 16.6 0.833 0.863 0.833 0.863
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.478000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.000000, yerr=15.231546
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 500.506624E+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 1383689.
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 0.008 0.028 83.932 83.934
qs_mol_dyn_low 1 2.0 0.003 0.003 83.683 83.694
qs_forces 11 3.9 0.003 0.003 83.588 83.589
qs_energies 11 4.9 0.001 0.002 80.702 80.715
scf_env_do_scf 11 5.9 0.001 0.001 71.769 71.772
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 65.825 65.825
dbcsr_multiply_generic 2055 12.4 0.107 0.111 51.604 52.001
qs_scf_new_mos 99 7.5 0.000 0.001 48.272 48.386
qs_scf_loop_do_ot 99 8.5 0.001 0.001 48.271 48.386
ot_scf_mini 99 9.5 0.002 0.002 45.907 46.005
velocity_verlet 10 3.0 0.001 0.002 44.465 44.466
multiply_cannon 2055 13.4 0.175 0.183 42.872 44.098
multiply_cannon_loop 2055 14.4 1.799 1.851 41.798 43.052
ot_mini 99 10.5 0.001 0.001 27.144 27.267
qs_ot_get_derivative 99 11.5 0.001 0.001 20.268 20.393
multiply_cannon_multrec 49320 15.4 11.367 12.054 17.438 18.222
rebuild_ks_matrix 110 8.3 0.000 0.001 14.765 15.002
qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.013 14.764 15.002
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.943 13.170
mp_waitall_1 220248 16.4 11.211 12.115 11.211 12.115
qs_ot_get_p 110 10.4 0.001 0.001 10.282 10.489
multiply_cannon_sync_h2d 49320 15.4 9.611 10.333 9.611 10.333
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.949 8.487
multiply_cannon_metrocomm3 49320 15.4 0.082 0.086 6.580 7.891
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.258 7.727
apply_single 110 13.6 0.000 0.000 7.258 7.726
sum_up_and_integrate 110 10.3 0.001 0.003 7.227 7.240
integrate_v_rspace 110 11.3 0.002 0.003 7.202 7.222
qs_ot_p2m_diag 48 11.0 0.012 0.018 6.861 6.881
init_scf_run 11 5.9 0.000 0.001 6.879 6.880
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.879 6.879
qs_rho_update_rho_low 110 7.6 0.000 0.001 6.679 6.833
calculate_rho_elec 110 8.6 0.020 0.025 6.678 6.832
ot_diis_step 99 11.5 0.005 0.006 6.636 6.637
dbcsr_mm_accdrv_process 87628 16.1 3.070 3.177 5.941 6.204
cp_dbcsr_syevd 48 12.0 0.002 0.003 5.990 5.990
init_scf_loop 11 6.9 0.000 0.000 5.914 5.914
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.400 5.461
cp_fm_diag_elpa 48 13.0 0.000 0.000 5.364 5.385
cp_fm_diag_elpa_base 48 14.0 5.349 5.370 5.362 5.383
mp_sum_l 6594 12.7 4.063 4.994 4.063 4.994
make_m2s 4110 13.4 0.061 0.065 4.205 4.307
make_images 4110 14.4 0.178 0.191 4.109 4.212
wfi_extrapolate 11 7.9 0.001 0.001 4.125 4.125
density_rs2pw 110 9.6 0.004 0.004 3.669 3.926
calculate_dm_sparse 110 9.5 0.001 0.001 3.766 3.844
prepare_preconditioner 11 7.9 0.000 0.000 3.693 3.709
make_preconditioner 11 8.9 0.000 0.000 3.693 3.709
multiply_cannon_metrocomm1 49320 15.4 0.064 0.066 2.506 3.626
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.542 3.547
make_full_inverse_cholesky 11 9.9 0.000 0.000 3.466 3.510
grid_integrate_task_list 110 12.3 3.247 3.404 3.247 3.404
pw_transfer 1331 11.6 0.055 0.069 3.196 3.304
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.203 3.246
qs_ot_get_orbitals 99 10.5 0.000 0.001 3.177 3.237
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.107 3.219
potential_pw2rs 110 12.3 0.005 0.006 2.815 2.856
mp_alltoall_d11v 2046 13.8 2.170 2.745 2.170 2.745
fft_wrap_pw1pw2_140 451 13.1 0.309 0.330 2.607 2.720
calculate_first_density_matrix 1 7.0 0.000 0.001 2.649 2.653
jit_kernel_multiply 13 15.9 2.589 2.642 2.589 2.642
acc_transpose_blocks 49320 15.4 0.213 0.220 2.562 2.629
fft3d_ps 1111 14.6 0.798 0.887 2.403 2.489
transfer_rs2pw 451 10.6 0.005 0.006 2.138 2.391
grid_collocate_task_list 110 9.6 2.156 2.263 2.156 2.263
mp_waitany 14300 13.8 1.839 2.165 1.839 2.165
cp_fm_cholesky_invert 11 10.9 2.048 2.053 2.048 2.053
make_images_data 4110 15.4 0.043 0.047 1.845 2.026
transfer_pw2rs 451 13.1 0.006 0.006 1.948 1.978
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.952 1.973
mp_sum_d 3891 11.9 1.405 1.968 1.405 1.968
hybrid_alltoall_any 4261 16.3 0.084 0.482 1.588 1.888
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.680 1.709
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.934000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.090909, yerr=2.391445
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 593.379328E+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 2010410.
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 0.008 0.029 68.318 68.321
qs_mol_dyn_low 1 2.0 0.003 0.003 68.109 68.120
qs_forces 11 3.9 0.003 0.003 68.043 68.043
qs_energies 11 4.9 0.001 0.001 64.739 64.743
scf_env_do_scf 11 5.9 0.003 0.005 56.280 56.283
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 48.837 48.837
dbcsr_multiply_generic 2055 12.4 0.115 0.119 37.895 38.086
velocity_verlet 10 3.0 0.003 0.004 35.756 35.757
qs_scf_new_mos 99 7.5 0.001 0.001 33.116 33.222
qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.116 33.222
multiply_cannon 2055 13.4 0.223 0.244 31.313 32.281
ot_scf_mini 99 9.5 0.003 0.003 31.445 31.550
multiply_cannon_loop 2055 14.4 1.159 1.186 30.037 30.990
ot_mini 99 10.5 0.001 0.001 18.394 18.501
multiply_cannon_multrec 24660 15.4 6.984 8.770 14.014 15.924
rebuild_ks_matrix 110 8.3 0.000 0.000 13.467 13.595
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 13.467 13.595
qs_ot_get_derivative 99 11.5 0.001 0.001 12.562 12.675
qs_ks_update_qs_env 110 7.6 0.001 0.001 11.848 11.963
mp_waitall_1 176588 16.5 7.482 9.910 7.482 9.910
multiply_cannon_metrocomm3 24660 15.4 0.073 0.075 5.141 8.027
init_scf_loop 11 6.9 0.000 0.000 7.407 7.410
multiply_cannon_sync_h2d 24660 15.4 6.407 7.351 6.407 7.351
dbcsr_mm_accdrv_process 52282 16.1 5.596 6.414 6.861 7.182
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.540 7.181
apply_single 110 13.6 0.000 0.001 6.540 7.180
qs_ot_get_p 110 10.4 0.001 0.001 6.398 6.547
sum_up_and_integrate 110 10.3 0.001 0.002 6.303 6.314
integrate_v_rspace 110 11.3 0.002 0.003 6.276 6.289
init_scf_run 11 5.9 0.000 0.001 6.091 6.092
scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.091 6.092
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.804 5.816
calculate_rho_elec 110 8.6 0.039 0.047 5.804 5.815
ot_diis_step 99 11.5 0.010 0.010 5.781 5.781
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.710 5.475
prepare_preconditioner 11 7.9 0.000 0.000 5.398 5.421
make_preconditioner 11 8.9 0.000 0.000 5.397 5.421
make_full_inverse_cholesky 11 9.9 0.000 0.000 4.982 5.132
make_m2s 4110 13.4 0.057 0.060 4.179 4.648
qs_ot_p2m_diag 48 11.0 0.028 0.044 4.521 4.540
make_images 4110 14.4 0.405 0.467 4.067 4.533
cp_dbcsr_syevd 48 12.0 0.003 0.003 4.057 4.057
pw_transfer 1331 11.6 0.066 0.074 3.497 3.633
fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.391 3.530
cp_fm_diag_elpa 48 13.0 0.000 0.000 3.484 3.500
cp_fm_diag_elpa_base 48 14.0 3.438 3.456 3.481 3.497
wfi_extrapolate 11 7.9 0.001 0.001 3.483 3.483
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.273 3.343
grid_integrate_task_list 110 12.3 3.156 3.323 3.156 3.323
density_rs2pw 110 9.6 0.004 0.004 3.056 3.245
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.228 3.230
fft_wrap_pw1pw2_140 451 13.1 0.357 0.376 2.922 3.061
calculate_dm_sparse 110 9.5 0.001 0.001 2.980 3.005
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.893 2.945
hybrid_alltoall_any 4261 16.3 0.105 0.456 2.006 2.814
make_images_data 4110 15.4 0.048 0.052 2.277 2.774
fft3d_ps 1111 14.6 1.115 1.352 2.484 2.633
cp_fm_cholesky_invert 11 10.9 2.526 2.533 2.526 2.533
calculate_first_density_matrix 1 7.0 0.000 0.001 2.514 2.515
mp_sum_l 6594 12.7 1.767 2.448 1.767 2.448
grid_collocate_task_list 110 9.6 2.169 2.312 2.169 2.312
potential_pw2rs 110 12.3 0.008 0.009 2.186 2.194
acc_transpose_blocks 24660 15.4 0.115 0.118 1.961 1.991
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.971 1.990
mp_alltoall_d11v 2046 13.8 1.742 1.958 1.742 1.958
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 1.862 1.863
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.775 1.791
jit_kernel_multiply 9 16.3 0.898 1.760 0.898 1.760
mp_allgather_i34 2055 14.4 0.584 1.591 0.584 1.591
transfer_rs2pw 451 10.6 0.006 0.007 1.393 1.571
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.542 1.553
multiply_cannon_metrocomm4 22605 15.4 0.073 0.077 0.771 1.518
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.384 1.488
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.321000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.818182, yerr=7.333834
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 667.176960E+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 0.008 0.030 59.293 59.294
qs_mol_dyn_low 1 2.0 0.003 0.003 59.002 59.013
qs_forces 11 3.9 0.003 0.003 58.929 58.931
qs_energies 11 4.9 0.001 0.001 55.776 55.780
scf_env_do_scf 11 5.9 0.001 0.001 47.754 47.754
scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 39.359 39.359
velocity_verlet 10 3.0 0.001 0.001 32.145 32.147
dbcsr_multiply_generic 2055 12.4 0.109 0.114 28.598 28.851
qs_scf_new_mos 99 7.5 0.001 0.001 24.830 24.926
qs_scf_loop_do_ot 99 8.5 0.001 0.001 24.830 24.926
multiply_cannon 2055 13.4 0.212 0.243 22.457 23.702
ot_scf_mini 99 9.5 0.002 0.003 23.585 23.694
multiply_cannon_loop 2055 14.4 0.810 0.833 21.285 22.196
ot_mini 99 10.5 0.001 0.001 13.559 13.664
rebuild_ks_matrix 110 8.3 0.000 0.000 12.067 12.190
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.067 12.189
multiply_cannon_multrec 16440 15.4 3.759 5.435 9.996 11.585
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.616 10.728
mp_waitall_1 139946 16.5 6.643 9.404 6.643 9.404
qs_ot_get_derivative 99 11.5 0.001 0.001 9.167 9.276
init_scf_loop 11 6.9 0.000 0.000 8.363 8.364
multiply_cannon_metrocomm3 16440 15.4 0.045 0.047 4.132 6.800
prepare_preconditioner 11 7.9 0.000 0.000 6.640 6.658
make_preconditioner 11 8.9 0.000 0.000 6.640 6.658
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.952 6.317
sum_up_and_integrate 110 10.3 0.001 0.002 6.218 6.232
dbcsr_mm_accdrv_process 34862 16.1 5.346 5.713 6.082 6.227
integrate_v_rspace 110 11.3 0.003 0.003 6.192 6.206
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.683 5.696
calculate_rho_elec 110 8.6 0.059 0.059 5.682 5.695
init_scf_run 11 5.9 0.000 0.001 5.647 5.647
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.647 5.647
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.938 5.352
apply_single 110 13.6 0.000 0.000 4.937 5.352
qs_ot_get_p 110 10.4 0.001 0.001 5.188 5.318
make_m2s 4110 13.4 0.049 0.051 4.111 4.503
make_images 4110 14.4 0.398 0.518 3.995 4.389
ot_diis_step 99 11.5 0.010 0.011 4.363 4.364
multiply_cannon_sync_h2d 16440 15.4 3.299 4.088 3.299 4.088
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.105 3.754
qs_ot_p2m_diag 48 11.0 0.042 0.044 3.607 3.610
pw_transfer 1331 11.6 0.065 0.071 3.576 3.586
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.469 3.482
grid_integrate_task_list 110 12.3 3.191 3.373 3.191 3.373
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.242 3.242
density_rs2pw 110 9.6 0.004 0.004 2.926 3.167
fft_wrap_pw1pw2_140 451 13.1 0.460 0.472 3.004 3.030
wfi_extrapolate 11 7.9 0.001 0.001 2.933 2.933
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.809 2.809
make_images_data 4110 15.4 0.046 0.050 2.316 2.776
hybrid_alltoall_any 4261 16.3 0.108 0.375 2.059 2.770
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.722 2.731
cp_fm_diag_elpa_base 48 14.0 2.658 2.688 2.721 2.729
calculate_first_density_matrix 1 7.0 0.000 0.000 2.624 2.626
calculate_dm_sparse 110 9.5 0.001 0.001 2.533 2.575
cp_fm_cholesky_invert 11 10.9 2.565 2.571 2.565 2.571
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.481 2.532
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.400 2.463
grid_collocate_task_list 110 9.6 2.212 2.414 2.212 2.414
fft3d_ps 1111 14.6 1.119 1.134 2.385 2.395
multiply_cannon_metrocomm4 14385 15.4 0.047 0.050 0.858 2.368
mp_irecv_dv 48980 15.7 0.783 2.232 0.783 2.232
mp_alltoall_d11v 2046 13.8 1.743 2.088 1.743 2.088
potential_pw2rs 110 12.3 0.011 0.011 2.071 2.075
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.948 1.949
mp_sum_l 6594 12.7 1.401 1.946 1.401 1.946
dbcsr_complete_redistribute 325 12.2 0.321 0.345 1.438 1.893
cp_fm_upper_to_full 70 14.2 1.392 1.780 1.392 1.780
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.641 1.657
acc_transpose_blocks 16440 15.4 0.078 0.081 1.578 1.632
cp_fm_cholesky_decompose 22 10.9 1.544 1.565 1.544 1.565
mp_allgather_i34 2055 14.4 0.486 1.502 0.486 1.502
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.472 1.488
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.372 1.466
transfer_rs2pw 451 10.6 0.005 0.006 1.245 1.453
copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.966 1.408
mp_waitany 17072 13.8 1.118 1.378 1.118 1.378
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.260 1.267
rs_gather_matrices 110 12.3 0.137 0.149 0.880 1.208
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.294000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.363636, yerr=9.422147
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 735.514624E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 937080
MPI messages size (bytes):
total size 523.723932E+09
min size 0.000000E+00
max size 4.537280E+06
average size 558.889250E+03
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 264 2162688
8192 < size <= 32768 304932 8165326848
32768 < size <= 131072 110640 6338641920
131072 < size <= 4194304 489498 400769458320
4194304 < size <= 16777216 24750 108449092400
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 3473 66419.
MP_Allreduce 9774 603.
MP_Sync 52
MP_Alltoall 1496 5863162.
MP_SendRecv 5060 43184.
MP_ISendRecv 5060 43184.
MP_Wait 20042
MP_ISend 13376 163145.
MP_IRecv 13376 163145.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.009 0.027 65.290 65.291
qs_mol_dyn_low 1 2.0 0.003 0.003 65.054 65.065
qs_forces 11 3.9 0.003 0.003 64.990 64.990
qs_energies 11 4.9 0.001 0.001 61.601 61.605
scf_env_do_scf 11 5.9 0.001 0.001 53.269 53.272
scf_env_do_scf_inner_loop 99 6.5 0.003 0.008 41.784 41.785
velocity_verlet 10 3.0 0.002 0.002 36.942 36.944
dbcsr_multiply_generic 2055 12.4 0.118 0.122 30.684 30.856
qs_scf_new_mos 99 7.5 0.001 0.001 27.224 27.327
qs_scf_loop_do_ot 99 8.5 0.001 0.001 27.223 27.326
ot_scf_mini 99 9.5 0.002 0.003 25.545 25.647
multiply_cannon 2055 13.4 0.236 0.258 23.781 24.863
multiply_cannon_loop 2055 14.4 1.439 1.490 22.204 22.704
ot_mini 99 10.5 0.001 0.001 14.748 14.881
multiply_cannon_multrec 24660 15.4 4.101 6.661 13.040 14.299
rebuild_ks_matrix 110 8.3 0.000 0.000 11.953 12.062
qs_ks_build_kohn_sham_matrix 110 9.3 0.016 0.030 11.952 12.061
init_scf_loop 11 6.9 0.000 0.000 11.447 11.447
qs_ot_get_derivative 99 11.5 0.001 0.001 10.567 10.675
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.545 10.641
dbcsr_mm_accdrv_process 52304 16.0 7.716 9.049 8.782 9.747
prepare_preconditioner 11 7.9 0.000 0.000 9.720 9.738
make_preconditioner 11 8.9 0.000 0.000 9.720 9.738
make_full_inverse_cholesky 11 9.9 0.000 0.000 7.960 9.420
sum_up_and_integrate 110 10.3 0.001 0.002 6.177 6.190
integrate_v_rspace 110 11.3 0.003 0.003 6.152 6.163
mp_waitall_1 121746 16.5 4.039 6.002 4.039 6.002
make_m2s 4110 13.4 0.059 0.061 5.316 5.825
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.810 5.818
calculate_rho_elec 110 8.6 0.077 0.081 5.809 5.818
qs_ot_get_p 110 10.4 0.001 0.001 5.653 5.814
make_images 4110 14.4 0.575 0.699 5.178 5.681
init_scf_run 11 5.9 0.000 0.001 5.619 5.619
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.618 5.619
cp_fm_upper_to_full 70 14.2 3.350 4.857 3.350 4.857
ot_diis_step 99 11.5 0.011 0.011 4.146 4.146
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.077 4.140
apply_single 110 13.6 0.000 0.000 4.077 4.140
qs_ot_p2m_diag 48 11.0 0.054 0.063 3.819 3.835
dbcsr_complete_redistribute 325 12.2 0.416 0.457 2.623 3.782
pw_transfer 1331 11.6 0.065 0.074 3.725 3.757
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.619 3.653
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.517 3.579
grid_integrate_task_list 110 12.3 3.304 3.420 3.304 3.420
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.331 3.388
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.254 3.255
copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.113 3.254
fft_wrap_pw1pw2_140 451 13.1 0.529 0.543 3.130 3.167
make_images_data 4110 15.4 0.049 0.053 2.622 3.134
hybrid_alltoall_any 4261 16.3 0.123 0.458 2.248 3.133
density_rs2pw 110 9.6 0.004 0.004 2.926 3.099
calculate_dm_sparse 110 9.5 0.001 0.001 3.029 3.069
multiply_cannon_metrocomm3 24660 15.4 0.037 0.038 1.315 3.009
wfi_extrapolate 11 7.9 0.001 0.001 2.962 2.962
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.751 2.872
mp_alltoall_i22 605 13.7 1.661 2.823 1.661 2.823
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.806 2.807
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.730 2.740
cp_fm_diag_elpa_base 48 14.0 2.586 2.641 2.728 2.738
acc_transpose_blocks 24660 15.4 0.112 0.114 2.476 2.601
cp_fm_cholesky_invert 11 10.9 2.591 2.599 2.591 2.599
calculate_first_density_matrix 1 7.0 0.006 0.025 2.561 2.564
multiply_cannon_sync_h2d 24660 15.4 2.401 2.509 2.401 2.509
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.461 2.495
fft3d_ps 1111 14.6 1.150 1.186 2.446 2.463
grid_collocate_task_list 110 9.6 2.262 2.370 2.262 2.370
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.226 2.227
potential_pw2rs 110 12.3 0.012 0.013 1.984 1.988
mp_alltoall_d11v 2046 13.8 1.711 1.955 1.711 1.955
jit_kernel_multiply 10 15.9 0.721 1.869 0.721 1.869
qs_ot_get_orbitals 99 10.5 0.001 0.001 1.797 1.829
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.610 1.703
cp_fm_cholesky_decompose 22 10.9 1.614 1.674 1.614 1.674
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.646 1.658
mp_allgather_i34 2055 14.4 0.664 1.647 0.664 1.647
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.591 1.616
acc_transpose_blocks_sync 73980 16.4 1.436 1.552 1.436 1.552
multiply_cannon_metrocomm4 20550 15.4 0.059 0.063 0.838 1.539
mp_sum_l 6594 12.7 0.892 1.498 0.892 1.498
mp_irecv_dv 62702 16.1 0.735 1.458 0.735 1.458
transfer_rs2pw 451 10.6 0.005 0.006 1.139 1.319
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.291000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=696.181818, yerr=8.547389
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 858.894336E+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 0.058 0.074 55.264 55.265
qs_mol_dyn_low 1 2.0 0.003 0.003 54.822 54.831
qs_forces 11 3.9 0.012 0.013 54.728 54.730
qs_energies 11 4.9 0.001 0.001 51.062 51.067
scf_env_do_scf 11 5.9 0.000 0.001 42.806 42.806
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 35.180 35.180
velocity_verlet 10 3.0 0.001 0.002 31.014 31.018
dbcsr_multiply_generic 2055 12.4 0.106 0.108 23.192 23.368
qs_scf_new_mos 99 7.5 0.001 0.001 20.682 20.744
qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.682 20.743
ot_scf_mini 99 9.5 0.002 0.002 19.430 19.474
multiply_cannon 2055 13.4 0.236 0.255 17.692 18.846
multiply_cannon_loop 2055 14.4 0.606 0.628 16.475 16.854
rebuild_ks_matrix 110 8.3 0.000 0.000 11.600 11.672
qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.599 11.672
ot_mini 99 10.5 0.001 0.001 10.849 10.896
qs_ks_update_qs_env 110 7.6 0.001 0.001 10.316 10.380
multiply_cannon_multrec 8220 15.4 3.150 4.878 7.543 8.933
mp_waitall_1 103326 16.6 5.903 7.665 5.903 7.665
init_scf_loop 11 6.9 0.000 0.000 7.581 7.581
qs_ot_get_derivative 99 11.5 0.001 0.001 7.073 7.116
sum_up_and_integrate 110 10.3 0.001 0.002 6.188 6.202
integrate_v_rspace 110 11.3 0.003 0.003 6.161 6.175
qs_rho_update_rho_low 110 7.6 0.001 0.001 5.954 5.972
calculate_rho_elec 110 8.6 0.113 0.113 5.954 5.972
prepare_preconditioner 11 7.9 0.000 0.000 5.942 5.950
make_preconditioner 11 8.9 0.000 0.000 5.942 5.950
make_full_inverse_cholesky 11 9.9 0.000 0.000 5.533 5.603
dbcsr_mm_accdrv_process 17442 15.9 3.170 4.121 4.253 5.164
init_scf_run 11 5.9 0.000 0.001 5.126 5.126
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.126 5.126
multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 3.183 4.785
qs_ot_get_p 110 10.4 0.001 0.001 4.663 4.720
make_m2s 4110 13.4 0.037 0.039 4.129 4.315
make_images 4110 14.4 0.645 0.707 3.999 4.180
pw_transfer 1331 11.6 0.065 0.070 4.065 4.077
fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.958 3.973
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.803 3.871
apply_single 110 13.6 0.000 0.000 3.802 3.870
ot_diis_step 99 11.5 0.012 0.012 3.751 3.752
grid_integrate_task_list 110 12.3 3.371 3.541 3.371 3.541
fft_wrap_pw1pw2_140 451 13.1 0.717 0.732 3.439 3.453
qs_ot_p2m_diag 48 11.0 0.081 0.084 3.299 3.303
density_rs2pw 110 9.6 0.004 0.004 2.992 3.115
cp_dbcsr_syevd 48 12.0 0.003 0.003 2.963 2.964
cp_fm_cholesky_invert 11 10.9 2.854 2.859 2.854 2.859
wfi_extrapolate 11 7.9 0.001 0.001 2.691 2.691
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.675 2.676
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.553 2.555
grid_collocate_task_list 110 9.6 2.369 2.543 2.369 2.543
hybrid_alltoall_any 4261 16.3 0.198 0.843 2.148 2.524
fft3d_ps 1111 14.6 1.289 1.297 2.504 2.519
calculate_dm_sparse 110 9.5 0.001 0.001 2.487 2.518
multiply_cannon_sync_h2d 8220 15.4 2.344 2.507 2.344 2.507
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.458 2.465
cp_fm_diag_elpa_base 48 14.0 2.403 2.422 2.456 2.464
make_images_data 4110 15.4 0.040 0.046 2.179 2.453
calculate_first_density_matrix 1 7.0 0.000 0.000 2.340 2.341
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.126 2.156
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.026 2.060
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.783 2.013
potential_pw2rs 110 12.3 0.015 0.015 1.992 1.994
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.915 1.942
mp_alltoall_d11v 2046 13.8 1.605 1.797 1.605 1.797
cp_fm_cholesky_decompose 22 10.9 1.668 1.703 1.668 1.703
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.505 1.624
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.613 1.621
dbcsr_complete_redistribute 325 12.2 0.578 0.629 1.455 1.547
multiply_cannon_metrocomm4 6165 15.4 0.019 0.020 0.483 1.491
cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.438 1.449
mp_irecv_dv 24056 15.7 0.455 1.445 0.455 1.445
acc_transpose_blocks 8220 15.4 0.040 0.042 1.377 1.411
mp_allgather_i34 2055 14.4 0.387 1.411 0.387 1.411
qs_create_task_list 11 7.9 0.001 0.001 1.211 1.313
generate_qs_task_list 11 8.9 0.376 0.444 1.210 1.312
transfer_rs2pw 451 10.6 0.005 0.005 1.092 1.240
multiply_cannon_metrocomm1 8220 15.4 0.022 0.022 0.725 1.212
mp_waitany 9240 13.8 1.040 1.182 1.040 1.182
jit_kernel_multiply 7 15.3 0.762 1.167 0.762 1.167
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.115 1.149
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=55.265000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=809.545455, yerr=11.765617
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 1.409221E+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 0.071 0.080 87.236 87.236
qs_mol_dyn_low 1 2.0 0.003 0.003 86.801 86.813
qs_forces 11 3.9 0.003 0.003 86.613 86.614
qs_energies 11 4.9 0.001 0.002 82.472 82.474
scf_env_do_scf 11 5.9 0.000 0.001 72.430 72.431
velocity_verlet 10 3.0 0.002 0.003 55.631 55.653
scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 44.457 44.459
dbcsr_multiply_generic 2055 12.4 0.129 0.141 29.358 29.452
init_scf_loop 11 6.9 0.000 0.000 27.904 27.907
qs_scf_new_mos 99 7.5 0.001 0.001 26.583 26.616
qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.583 26.615
prepare_preconditioner 11 7.9 0.000 0.000 25.893 25.901
make_preconditioner 11 8.9 0.000 0.000 25.893 25.901
make_full_inverse_cholesky 11 9.9 0.000 0.000 20.321 25.380
ot_scf_mini 99 9.5 0.002 0.002 24.782 24.808
multiply_cannon 2055 13.4 0.335 0.355 22.342 23.082
multiply_cannon_loop 2055 14.4 0.830 0.844 20.560 20.831
cp_fm_upper_to_full 70 14.2 12.681 17.981 12.681 17.981
ot_mini 99 10.5 0.001 0.001 14.003 14.031
rebuild_ks_matrix 110 8.3 0.000 0.000 13.927 13.961
qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.927 13.960
qs_ks_update_qs_env 110 7.6 0.001 0.001 12.635 12.667
dbcsr_complete_redistribute 325 12.2 1.007 1.035 7.123 10.295
multiply_cannon_multrec 8220 15.4 4.056 4.208 9.756 9.906
qs_ot_get_derivative 99 11.5 0.001 0.001 9.451 9.477
copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.108 9.283
transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.557 8.700
mp_alltoall_i22 605 13.7 5.182 8.379 5.182 8.379
mp_waitall_1 84994 16.7 7.338 8.195 7.338 8.195
qs_rho_update_rho_low 110 7.6 0.001 0.001 7.447 7.483
calculate_rho_elec 110 8.6 0.222 0.223 7.447 7.482
sum_up_and_integrate 110 10.3 0.002 0.002 6.887 6.901
integrate_v_rspace 110 11.3 0.004 0.004 6.860 6.873
pw_transfer 1331 11.6 0.075 0.075 5.786 5.793
init_scf_run 11 5.9 0.000 0.001 5.779 5.779
scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.779 5.779
make_m2s 4110 13.4 0.042 0.043 5.295 5.777
dbcsr_mm_accdrv_process 11614 15.7 3.925 4.104 5.552 5.744
fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.669 5.676
make_images 4110 14.4 0.881 0.937 5.108 5.589
qs_ot_get_p 110 10.4 0.001 0.001 5.512 5.546
apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.703 5.168
apply_single 110 13.6 0.000 0.000 4.703 5.168
cp_fm_cholesky_invert 11 10.9 5.141 5.146 5.141 5.146
multiply_cannon_metrocomm3 8220 15.4 0.019 0.019 4.754 5.026
fft_wrap_pw1pw2_140 451 13.1 1.365 1.371 4.984 4.989
ot_diis_step 99 11.5 0.015 0.015 4.538 4.538
qs_ot_p2m_diag 48 11.0 0.151 0.155 3.955 3.961
density_rs2pw 110 9.6 0.004 0.004 3.918 3.928
grid_integrate_task_list 110 12.3 3.678 3.743 3.678 3.743
qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.664 3.665
hybrid_alltoall_any 4261 16.3 0.265 0.575 2.783 3.511
qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.984 3.441
cp_dbcsr_syevd 48 12.0 0.003 0.003 3.439 3.440
fft3d_ps 1111 14.6 1.880 1.889 3.377 3.382
make_images_data 4110 15.4 0.045 0.048 2.765 3.378
wfi_extrapolate 11 7.9 0.001 0.001 3.312 3.312
calculate_dm_sparse 110 9.5 0.001 0.001 3.193 3.219
multiply_cannon_sync_h2d 8220 15.4 3.118 3.147 3.118 3.147
cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.879 2.882
cp_fm_diag_elpa 48 13.0 0.000 0.000 2.862 2.862
cp_fm_diag_elpa_base 48 14.0 2.328 2.525 2.860 2.861
grid_collocate_task_list 110 9.6 2.670 2.686 2.670 2.686
qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.628 2.642
potential_pw2rs 110 12.3 0.021 0.021 2.425 2.428
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.390 2.402
calculate_first_density_matrix 1 7.0 0.000 0.000 2.349 2.349
qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.188 2.250
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.095 2.210
mp_alltoall_d11v 2046 13.8 2.002 2.071 2.002 2.071
cp_fm_cholesky_decompose 22 10.9 1.964 1.977 1.964 1.977
qs_create_task_list 11 7.9 0.001 0.001 1.878 1.925
generate_qs_task_list 11 8.9 0.732 0.786 1.877 1.924
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.889 1.892
copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.739 1.778
acc_transpose_blocks 8220 15.4 0.041 0.041 1.744 1.769
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.236000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1251.727273, yerr=69.106099
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/15/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 94.228663E+12 0.0% 0.0% 100.0%
flops max/rank 1.103326E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6806316384 0.0% 0.0% 100.0%
number of processed stacks 12044928 0.0% 0.0% 100.0%
average stack size 0.0 0.0 565.1
marketing flops 145.647559E+12
-------------------------------------------------------------------------------
# multiplications 2527
max memory usage/rank 632.209408E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 10431456
MPI messages size (bytes):
total size 4.526012E+12
min size 0.000000E+00
max size 4.537280E+06
average size 433.881156E+03
MPI breakdown and total messages size (bytes):
size <= 128 65736 0
128 < size <= 8192 1232 10092544
8192 < size <= 32768 3605352 96403587072
32768 < size <= 131072 1305088 74666999808
131072 < size <= 4194304 5190114 3200148350408
4194304 < size <= 16777216 263934 1154745839544
16777216 < size 0 0
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4024 57450.
MP_Allreduce 11139 794.
MP_Sync 87
MP_Alltoall 2242 3613077.
MP_SendRecv 24510 18752.
MP_ISendRecv 24510 18752.
MP_Wait 42802
MP_ISend 16140 108019.
MP_IRecv 16140 108019.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.008 0.028 207.708 207.709
qs_mol_dyn_low 1 2.0 0.003 0.003 207.283 207.298
qs_forces 11 3.9 0.005 0.005 207.202 207.202
qs_energies 11 4.9 0.002 0.003 201.630 201.648
scf_env_do_scf 11 5.9 0.001 0.001 185.110 185.114
scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 164.887 164.889
dbcsr_multiply_generic 2527 12.6 0.179 0.188 127.320 128.115
qs_scf_new_mos 118 7.6 0.001 0.001 125.537 125.723
qs_scf_loop_do_ot 118 8.6 0.001 0.001 125.537 125.723
velocity_verlet 10 3.0 0.001 0.002 124.230 124.231
ot_scf_mini 118 9.6 0.003 0.003 118.735 118.968
multiply_cannon 2527 13.6 0.237 0.244 103.072 104.684
multiply_cannon_loop 2527 14.6 2.422 2.473 100.865 102.425
ot_mini 118 10.6 0.001 0.001 67.428 67.627
multiply_cannon_multrec 60648 15.6 31.985 34.279 42.006 43.808
qs_ot_get_derivative 118 11.6 0.001 0.001 42.430 42.642
rebuild_ks_matrix 129 8.3 0.001 0.001 33.580 33.754
qs_ks_build_kohn_sham_matrix 129 9.3 0.015 0.017 33.579 33.753
mp_waitall_1 269254 16.5 29.541 32.463 29.541 32.463
qs_ks_update_qs_env 129 7.6 0.001 0.001 30.166 30.328
qs_ot_get_p 129 10.4 0.001 0.001 28.995 29.228
multiply_cannon_sync_h2d 60648 15.6 26.519 28.182 26.519 28.182
apply_preconditioner_dbcsr 129 12.6 0.000 0.001 24.537 25.135
apply_single 129 13.6 0.001 0.001 24.537 25.135
ot_diis_step 118 11.6 0.008 0.008 24.731 24.732
qs_ot_p2m_diag 83 11.4 0.079 0.092 22.409 22.463
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 20.127 20.239
init_scf_loop 11 6.9 0.000 0.001 20.150 20.151
cp_dbcsr_syevd 83 12.4 0.005 0.005 19.466 19.467
multiply_cannon_metrocomm3 60648 15.6 0.117 0.121 16.534 18.578
cp_fm_diag_elpa 83 13.4 0.000 0.000 16.501 16.528
cp_fm_diag_elpa_base 83 14.4 16.433 16.463 16.497 16.525
prepare_preconditioner 11 7.9 0.000 0.000 15.604 15.646
make_preconditioner 11 8.9 0.000 0.000 15.604 15.646
make_full_inverse_cholesky 11 9.9 0.000 0.000 14.859 15.045
make_m2s 5054 13.6 0.105 0.113 13.795 14.198
make_images 5054 14.6 0.401 0.421 13.608 14.024
sum_up_and_integrate 129 10.3 0.002 0.004 13.914 13.929
integrate_v_rspace 129 11.3 0.003 0.004 13.856 13.875
qs_rho_update_rho_low 129 7.7 0.001 0.001 13.029 13.240
calculate_rho_elec 129 8.7 0.045 0.064 13.028 13.239
init_scf_run 11 5.9 0.000 0.001 12.397 12.397
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.396 12.397
mp_sum_l 8010 12.9 9.184 10.173 9.184 10.173
dbcsr_mm_accdrv_process 125468 16.2 4.761 4.897 9.584 10.137
wfi_extrapolate 11 7.9 0.001 0.001 9.072 9.072
cp_fm_cholesky_invert 11 10.9 8.884 8.892 8.884 8.892
calculate_dm_sparse 129 9.5 0.001 0.001 8.609 8.732
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 8.421 8.583
qs_ot_get_orbitals 118 10.6 0.001 0.001 8.132 8.204
multiply_cannon_metrocomm1 60648 15.6 0.092 0.095 6.595 7.886
make_images_data 5054 15.6 0.066 0.072 6.773 7.759
pw_transfer 1559 11.6 0.073 0.097 7.538 7.718
grid_integrate_task_list 129 12.3 7.124 7.587 7.124 7.587
fft_wrap_pw1pw2 1301 12.7 0.010 0.013 7.336 7.516
hybrid_alltoall_any 5240 16.5 0.295 2.271 5.931 7.318
density_rs2pw 129 9.7 0.006 0.007 6.635 7.153
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.786 6.795
fft_wrap_pw1pw2_140 527 13.2 0.863 0.910 6.474 6.655
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.895 6.028
fft3d_ps 1301 14.7 2.214 2.871 5.331 5.664
mp_alltoall_d11v 2423 14.1 4.231 5.428 4.231 5.428
grid_collocate_task_list 129 9.7 4.879 5.265 4.879 5.265
cp_fm_cholesky_decompose 22 10.9 4.576 4.590 4.576 4.590
potential_pw2rs 129 12.3 0.009 0.010 4.387 4.402
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.709000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.181818, yerr=6.379202
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/16/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 2.183246E+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 5975232 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.7
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 848.732160E+06
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 2406720
MPI messages size (bytes):
total size 4.100943E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.703955E+06
MPI breakdown and total messages size (bytes):
size <= 128 14916 0
128 < size <= 8192 0 0
8192 < size <= 32768 70860 2317615104
32768 < size <= 131072 722992 55511613440
131072 < size <= 4194304 1375664 1398181724160
4194304 < size <= 16777216 154704 1463835059104
16777216 < size 67584 1181116006400
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4020 57958.
MP_Allreduce 11128 958.
MP_Sync 87
MP_Alltoall 1969 5244621.
MP_SendRecv 12032 47072.
MP_ISendRecv 12032 47072.
MP_Wait 25916
MP_ISend 11748 212467.
MP_IRecv 11748 212467.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.021 0.036 189.256 189.260
qs_mol_dyn_low 1 2.0 0.003 0.005 188.790 188.838
qs_forces 11 3.9 0.007 0.025 188.687 188.701
qs_energies 11 4.9 0.007 0.037 181.940 181.963
scf_env_do_scf 11 5.9 0.001 0.001 165.696 165.707
scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.083 133.087
velocity_verlet 10 3.0 0.001 0.002 118.642 118.645
dbcsr_multiply_generic 2507 12.6 0.187 0.194 97.398 98.668
qs_scf_new_mos 117 7.6 0.001 0.001 94.734 95.321
qs_scf_loop_do_ot 117 8.6 0.001 0.001 94.733 95.320
ot_scf_mini 117 9.6 0.004 0.004 89.930 90.594
multiply_cannon 2507 13.6 0.502 0.558 77.130 81.326
multiply_cannon_loop 2507 14.6 1.562 1.629 74.193 76.793
ot_mini 117 10.6 0.001 0.001 50.670 51.338
mp_waitall_1 214728 16.6 24.480 39.046 24.480 39.046
multiply_cannon_multrec 30084 15.6 20.846 25.116 31.456 36.179
rebuild_ks_matrix 128 8.3 0.001 0.001 32.122 32.834
qs_ks_build_kohn_sham_matrix 128 9.3 0.019 0.034 32.121 32.833
init_scf_loop 11 6.9 0.000 0.000 32.525 32.526
multiply_cannon_metrocomm3 30084 15.6 0.098 0.104 16.105 30.530
qs_ks_update_qs_env 128 7.6 0.001 0.001 28.874 29.524
qs_ot_get_derivative 117 11.6 0.001 0.002 28.609 29.259
prepare_preconditioner 11 7.9 0.000 0.000 28.243 28.304
make_preconditioner 11 8.9 0.000 0.000 28.243 28.304
make_full_inverse_cholesky 11 9.9 0.000 0.000 26.942 27.481
apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.087 23.249
apply_single 128 13.6 0.001 0.001 22.086 23.248
qs_ot_get_p 128 10.4 0.001 0.002 21.389 22.035
ot_diis_step 117 11.6 0.014 0.015 21.884 21.886
multiply_cannon_sync_h2d 30084 15.6 17.870 19.902 17.870 19.902
cp_fm_cholesky_invert 11 10.9 16.554 16.566 16.554 16.566
qs_ot_p2m_diag 83 11.4 0.189 0.217 16.480 16.515
make_m2s 5014 13.6 0.087 0.092 14.257 15.488
cp_dbcsr_syevd 83 12.4 0.005 0.006 15.271 15.271
make_images 5014 14.6 1.168 1.369 14.039 15.269
sum_up_and_integrate 128 10.3 0.002 0.004 13.979 14.010
integrate_v_rspace 128 11.3 0.003 0.003 13.919 13.954
qs_rho_update_rho_low 128 7.7 0.001 0.002 13.321 13.347
calculate_rho_elec 128 8.7 0.087 0.104 13.320 13.346
cp_fm_diag_elpa 83 13.4 0.000 0.000 12.101 12.138
cp_fm_diag_elpa_base 83 14.4 11.847 11.947 12.095 12.128
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 11.189 11.685
init_scf_run 11 5.9 0.000 0.001 11.417 11.419
scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.417 11.419
multiply_cannon_metrocomm4 27577 15.6 0.099 0.112 3.920 10.912
dbcsr_mm_accdrv_process 62242 16.2 5.392 6.147 10.062 10.660
mp_irecv_dv 69486 16.3 3.717 10.511 3.717 10.511
make_images_data 5014 15.6 0.066 0.076 8.360 9.870
hybrid_alltoall_any 5200 16.5 0.348 1.534 7.027 9.292
pw_transfer 1547 11.6 0.084 0.096 8.587 8.658
fft_wrap_pw1pw2 1291 12.7 0.010 0.011 8.363 8.435
wfi_extrapolate 11 7.9 0.001 0.001 8.295 8.295
grid_integrate_task_list 128 12.3 7.181 7.562 7.181 7.562
fft_wrap_pw1pw2_140 523 13.2 0.937 0.971 7.395 7.476
density_rs2pw 128 9.7 0.006 0.006 7.028 7.450
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.666 7.431
cp_fm_cholesky_decompose 22 10.9 6.850 6.949 6.850 6.949
calculate_dm_sparse 128 9.5 0.001 0.001 6.489 6.619
mp_sum_l 7950 12.9 4.212 6.427 4.212 6.427
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.025 6.035
fft3d_ps 1291 14.7 2.829 3.021 5.916 5.983
qs_ot_get_orbitals 117 10.6 0.001 0.001 5.391 5.464
grid_collocate_task_list 128 9.7 5.003 5.366 5.003 5.366
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.157 5.319
mp_alltoall_d11v 2415 14.1 4.126 4.592 4.126 4.592
mp_allgather_i34 2507 14.6 1.454 4.544 1.454 4.544
potential_pw2rs 128 12.3 0.015 0.017 4.471 4.486
mp_sum_d 4481 12.1 2.675 4.081 2.675 4.081
dbcsr_complete_redistribute 395 12.7 0.762 0.836 3.090 3.923
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.260000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=806.454545, yerr=6.344126
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/17/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1410023282688 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11444707676160 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15019188129792 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15019188129792 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 92.796579E+12 0.0% 0.0% 100.0%
flops max/rank 2.906045E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6705500928 0.0% 0.0% 100.0%
number of processed stacks 3951168 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1697.1
marketing flops 143.507742E+12
-------------------------------------------------------------------------------
# multiplications 2485
max memory usage/rank 950.599680E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 1033760
MPI messages size (bytes):
total size 2.695213E+12
min size 0.000000E+00
max size 26.214400E+06
average size 2.607194E+06
MPI breakdown and total messages size (bytes):
size <= 128 6424 0
128 < size <= 8192 0 0
8192 < size <= 32768 264 8650752
32768 < size <= 131072 279168 36591108096
131072 < size <= 4194304 654272 987691483136
4194304 < size <= 16777216 65184 925172905552
16777216 < size 28448 745747251200
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4001 58221.
MP_Allreduce 11080 1000.
MP_Sync 86
MP_Alltoall 1700 9383497.
MP_SendRecv 7874 75008.
MP_ISendRecv 7874 75008.
MP_Wait 21654
MP_ISend 11660 275234.
MP_IRecv 11660 275234.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.051 0.065 173.016 173.018
qs_mol_dyn_low 1 2.0 0.003 0.003 172.429 172.462
qs_forces 11 3.9 0.004 0.006 172.317 172.319
qs_energies 11 4.9 0.001 0.002 165.775 165.785
scf_env_do_scf 11 5.9 0.001 0.002 150.241 150.243
scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 115.716 115.717
velocity_verlet 10 3.0 0.001 0.002 110.184 110.187
dbcsr_multiply_generic 2485 12.5 0.182 0.186 81.342 82.522
qs_scf_new_mos 116 7.6 0.001 0.001 79.183 79.535
qs_scf_loop_do_ot 116 8.6 0.001 0.001 79.182 79.534
ot_scf_mini 116 9.6 0.003 0.004 74.981 75.372
multiply_cannon 2485 13.5 0.503 0.520 62.156 66.781
multiply_cannon_loop 2485 14.5 1.114 1.173 59.151 62.411
ot_mini 116 10.6 0.001 0.001 42.285 42.674
init_scf_loop 11 6.9 0.000 0.000 34.429 34.430
mp_waitall_1 169034 16.6 24.073 33.532 24.073 33.532
prepare_preconditioner 11 7.9 0.000 0.000 30.475 30.518
make_preconditioner 11 8.9 0.000 0.000 30.475 30.518
rebuild_ks_matrix 127 8.3 0.001 0.001 29.848 30.346
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.033 29.847 30.346
make_full_inverse_cholesky 11 9.9 0.000 0.000 28.129 29.528
qs_ks_update_qs_env 127 7.6 0.001 0.001 26.842 27.312
multiply_cannon_multrec 19880 15.5 13.045 15.969 22.820 25.705
multiply_cannon_metrocomm3 19880 15.5 0.061 0.064 15.010 24.747
qs_ot_get_derivative 116 11.6 0.001 0.002 22.958 23.354
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 19.370 20.433
apply_single 127 13.6 0.001 0.001 19.370 20.433
ot_diis_step 116 11.6 0.017 0.018 19.210 19.210
qs_ot_get_p 127 10.4 0.001 0.001 18.235 18.701
make_m2s 4970 13.5 0.077 0.083 14.289 15.538
make_images 4970 14.5 1.138 1.212 14.053 15.296
multiply_cannon_sync_h2d 19880 15.5 13.596 15.161 13.596 15.161
cp_fm_cholesky_invert 11 10.9 14.124 14.132 14.124 14.132
qs_ot_p2m_diag 82 11.4 0.262 0.269 14.054 14.061
sum_up_and_integrate 127 10.3 0.002 0.002 13.710 13.733
integrate_v_rspace 127 11.3 0.003 0.003 13.651 13.674
qs_rho_update_rho_low 127 7.7 0.001 0.001 13.358 13.396
calculate_rho_elec 127 8.7 0.127 0.142 13.358 13.396
cp_dbcsr_syevd 82 12.4 0.005 0.005 13.016 13.016
init_scf_run 11 5.9 0.000 0.001 10.520 10.520
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.519 10.520
make_images_data 4970 15.5 0.063 0.073 8.555 10.207
cp_fm_diag_elpa 82 13.4 0.000 0.000 9.928 9.951
cp_fm_diag_elpa_base 82 14.4 9.530 9.674 9.924 9.948
hybrid_alltoall_any 5155 16.4 0.443 2.006 7.449 9.499
multiply_cannon_metrocomm4 17395 15.5 0.064 0.074 3.414 9.456
dbcsr_mm_accdrv_process 41158 16.2 5.862 6.423 9.239 9.364
mp_irecv_dv 49801 16.2 3.286 9.200 3.286 9.200
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 8.843 9.130
pw_transfer 1535 11.6 0.084 0.099 8.628 8.726
fft_wrap_pw1pw2 1281 12.7 0.010 0.011 8.406 8.511
grid_integrate_task_list 127 12.3 7.298 7.717 7.298 7.717
fft_wrap_pw1pw2_140 519 13.2 1.049 1.079 7.494 7.602
wfi_extrapolate 11 7.9 0.001 0.001 7.402 7.402
density_rs2pw 127 9.7 0.005 0.006 6.788 7.300
cp_fm_upper_to_full 104 14.8 5.725 7.235 5.725 7.235
cp_fm_cholesky_decompose 22 10.9 7.210 7.226 7.210 7.226
dbcsr_complete_redistribute 393 12.7 1.159 1.189 4.497 6.239
calculate_dm_sparse 127 9.5 0.001 0.001 5.905 6.022
fft3d_ps 1281 14.7 2.798 3.033 5.746 5.847
grid_collocate_task_list 127 9.7 5.111 5.528 5.111 5.528
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.452 5.457
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.616 5.213
copy_fm_to_dbcsr 208 11.6 0.001 0.002 3.369 5.112
mp_allgather_i34 2485 14.5 1.508 4.752 1.508 4.752
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.554 4.716
mp_alltoall_d11v 2401 14.1 4.126 4.606 4.126 4.606
mp_sum_l 7884 12.9 3.075 4.583 3.075 4.583
potential_pw2rs 127 12.3 0.019 0.021 4.248 4.256
transfer_fm_to_dbcsr 11 9.9 0.020 0.024 2.326 4.059
mp_alltoall_i22 712 14.1 1.963 3.908 1.963 3.908
qs_ot_get_orbitals 116 10.6 0.001 0.001 3.862 3.892
qs_energies_init_hamiltonians 11 5.9 0.001 0.002 3.732 3.732
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.499 3.538
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.018000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=903.545455, yerr=10.924232
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_performance_tests/18/result.log
@@@@@@@@@@ Run number: 1 @@@@@@@@@@
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0%
flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0%
flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0%
flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0%
flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0%
flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0%
flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0%
flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0%
flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0%
flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0%
flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0%
flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0%
flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 93.514766E+12 0.0% 0.0% 100.0%
flops max/rank 4.353791E+12 0.0% 0.0% 100.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 6755941440 0.0% 0.0% 100.0%
number of processed stacks 5977344 0.0% 0.0% 100.0%
average stack size 0.0 0.0 1130.3
marketing flops 144.580175E+12
-------------------------------------------------------------------------------
# multiplications 2507
max memory usage/rank 1.155416E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 1143192
MPI messages size (bytes):
total size 2.023815E+12
min size 0.000000E+00
max size 17.653760E+06
average size 1.770320E+06
MPI breakdown and total messages size (bytes):
size <= 128 6996 0
128 < size <= 8192 0 0
8192 < size <= 32768 396 8650752
32768 < size <= 131072 319024 36042702848
131072 < size <= 4194304 715736 785529176064
4194304 < size <= 16777216 70320 665379475120
16777216 < size 30720 536870912000
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 4010 58091.
MP_Allreduce 11102 1082.
MP_Sync 87
MP_Alltoall 1712 12503107.
MP_SendRecv 5888 75008.
MP_ISendRecv 5888 75008.
MP_Wait 22442
MP_ISend 14952 244818.
MP_IRecv 14952 244818.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.011 0.032 189.982 189.983
qs_mol_dyn_low 1 2.0 0.003 0.003 189.467 189.481
qs_forces 11 3.9 0.004 0.004 189.355 189.361
qs_energies 11 4.9 0.001 0.002 182.226 182.238
scf_env_do_scf 11 5.9 0.001 0.001 165.552 165.564
velocity_verlet 10 3.0 0.002 0.002 125.462 125.465
scf_env_do_scf_inner_loop 117 6.6 0.003 0.010 119.197 119.198
qs_scf_new_mos 117 7.6 0.001 0.001 82.599 82.917
qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.598 82.916
dbcsr_multiply_generic 2507 12.6 0.192 0.198 81.439 82.224
ot_scf_mini 117 9.6 0.003 0.003 78.018 78.356
multiply_cannon 2507 13.6 0.549 0.599 56.298 58.741
multiply_cannon_loop 2507 14.6 1.868 1.916 52.531 54.365
init_scf_loop 11 6.9 0.000 0.000 46.234 46.235
ot_mini 117 10.6 0.001 0.001 43.633 43.962
prepare_preconditioner 11 7.9 0.000 0.000 42.088 42.114
make_preconditioner 11 8.9 0.000 0.000 42.088 42.114
make_full_inverse_cholesky 11 9.9 0.013 0.023 35.741 40.839
multiply_cannon_multrec 30084 15.6 13.656 19.192 26.841 32.142
rebuild_ks_matrix 128 8.3 0.001 0.001 29.571 29.867
qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.022 29.570 29.866
mp_waitall_1 147882 16.7 17.499 27.492 17.499 27.492
qs_ks_update_qs_env 128 7.6 0.001 0.001 26.695 26.961
qs_ot_get_derivative 117 11.6 0.001 0.002 23.943 24.283
make_m2s 5014 13.6 0.091 0.096 20.645 21.797
make_images 5014 14.6 1.949 2.289 20.348 21.497
qs_ot_get_p 128 10.4 0.001 0.002 20.470 20.821
apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.153 19.725
apply_single 128 13.6 0.001 0.001 19.152 19.725
ot_diis_step 117 11.6 0.017 0.018 19.563 19.564
cp_fm_upper_to_full 105 14.8 11.496 17.012 11.496 17.012
qs_ot_p2m_diag 83 11.4 0.343 0.390 16.182 16.232
cp_fm_cholesky_invert 11 10.9 16.038 16.046 16.038 16.046
multiply_cannon_metrocomm3 30084 15.6 0.048 0.051 6.439 15.388
cp_dbcsr_syevd 83 12.4 0.005 0.006 14.760 14.762
sum_up_and_integrate 128 10.3 0.002 0.003 14.028 14.061
integrate_v_rspace 128 11.3 0.003 0.004 13.968 14.002
qs_rho_update_rho_low 128 7.7 0.001 0.001 13.873 13.916
calculate_rho_elec 128 8.7 0.169 0.185 13.872 13.915
dbcsr_mm_accdrv_process 62264 16.2 8.553 9.677 12.755 13.432
make_images_data 5014 15.6 0.065 0.074 11.133 13.141
dbcsr_complete_redistribute 395 12.7 1.480 1.592 9.044 12.923
hybrid_alltoall_any 5200 16.5 0.531 2.212 9.808 12.037
copy_fm_to_dbcsr 209 11.7 0.001 0.002 7.689 11.538
cp_fm_diag_elpa 83 13.4 0.000 0.000 11.506 11.519
cp_fm_diag_elpa_base 83 14.4 10.526 10.833 11.500 11.511
multiply_cannon_sync_h2d 30084 15.6 10.456 11.293 10.456 11.293
init_scf_run 11 5.9 0.000 0.001 10.745 10.747
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.745 10.746
qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.888 10.131
transfer_fm_to_dbcsr 11 9.9 0.001 0.006 6.325 10.054
pw_transfer 1547 11.6 0.085 0.102 9.270 9.334
mp_alltoall_i22 716 14.1 5.579 9.321 5.579 9.321
fft_wrap_pw1pw2 1291 12.7 0.010 0.012 9.045 9.114
fft_wrap_pw1pw2_140 523 13.2 1.247 1.280 8.031 8.119
grid_integrate_task_list 128 12.3 7.536 7.965 7.536 7.965
wfi_extrapolate 11 7.9 0.001 0.001 7.678 7.678
cp_fm_cholesky_decompose 22 10.9 7.488 7.603 7.488 7.603
density_rs2pw 128 9.7 0.005 0.006 6.955 7.404
multiply_cannon_metrocomm4 25070 15.6 0.079 0.089 2.769 7.389
mp_irecv_dv 76098 16.2 2.616 7.114 2.616 7.114
calculate_dm_sparse 128 9.5 0.001 0.001 6.261 6.358
fft3d_ps 1291 14.7 2.996 3.062 6.093 6.148
grid_collocate_task_list 128 9.7 5.285 5.648 5.285 5.648
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.482 5.547
mp_alltoall_d11v 2415 14.1 4.820 5.376 4.820 5.376
qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.934 5.107
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.426 4.508
qs_energies_init_hamiltonians 11 5.9 0.004 0.008 4.442 4.443
potential_pw2rs 128 12.3 0.023 0.024 4.349 4.361
qs_ot_get_orbitals 117 10.6 0.001 0.001 4.245 4.309
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=189.983000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1093.545455, yerr=18.593076
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 1.535119E+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 0.015 0.075 170.552 170.565
qs_mol_dyn_low 1 2.0 0.003 0.003 170.073 170.147
qs_forces 11 3.9 0.005 0.007 169.866 169.874
qs_energies 11 4.9 0.001 0.002 162.457 162.468
scf_env_do_scf 11 5.9 0.001 0.001 145.125 145.137
velocity_verlet 10 3.0 0.002 0.002 112.451 112.462
scf_env_do_scf_inner_loop 118 6.6 0.003 0.009 109.760 109.761
dbcsr_multiply_generic 2527 12.6 0.184 0.191 72.572 73.056
qs_scf_new_mos 118 7.6 0.001 0.001 72.436 72.565
qs_scf_loop_do_ot 118 8.6 0.001 0.001 72.435 72.565
ot_scf_mini 118 9.6 0.003 0.004 67.991 68.114
multiply_cannon 2527 13.6 0.566 0.585 53.956 56.916
multiply_cannon_loop 2527 14.6 0.817 0.851 50.804 51.974
ot_mini 118 10.6 0.001 0.001 37.988 38.099
init_scf_loop 11 6.9 0.000 0.000 35.210 35.211
prepare_preconditioner 11 7.9 0.000 0.000 31.368 31.400
make_preconditioner 11 8.9 0.000 0.000 31.368 31.399
mp_waitall_1 126780 16.7 24.903 31.397 24.903 31.397
rebuild_ks_matrix 129 8.3 0.001 0.001 29.375 29.512
qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.017 29.374 29.512
make_full_inverse_cholesky 11 9.9 0.016 0.028 29.199 29.469
qs_ks_update_qs_env 129 7.6 0.001 0.001 26.798 26.923
multiply_cannon_multrec 10108 15.6 10.381 16.162 18.019 22.629
qs_ot_get_derivative 118 11.6 0.002 0.002 20.601 20.716
multiply_cannon_metrocomm3 10108 15.6 0.024 0.025 12.972 20.706
cp_fm_cholesky_invert 11 10.9 17.806 17.812 17.806 17.812
apply_preconditioner_dbcsr 129 12.6 0.000 0.000 17.427 17.610
apply_single 129 13.6 0.001 0.001 17.427 17.610
qs_ot_get_p 129 10.4 0.001 0.001 17.210 17.364
ot_diis_step 118 11.6 0.020 0.022 17.318 17.318
make_m2s 5054 13.6 0.064 0.067 14.664 15.626
make_images 5054 14.6 2.177 2.594 14.353 15.307
qs_rho_update_rho_low 129 7.7 0.001 0.001 14.310 14.348
calculate_rho_elec 129 8.7 0.255 0.266 14.309 14.348
sum_up_and_integrate 129 10.3 0.002 0.002 14.268 14.322
integrate_v_rspace 129 11.3 0.004 0.004 14.207 14.263
qs_ot_p2m_diag 83 11.4 0.496 0.502 13.463 13.478
cp_dbcsr_syevd 83 12.4 0.005 0.006 12.298 12.298
multiply_cannon_sync_h2d 10108 15.6 10.784 11.236 10.784 11.236
init_scf_run 11 5.9 0.000 0.001 10.483 10.483
scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.483 10.483
pw_transfer 1559 11.6 0.085 0.093 9.971 10.003
make_images_data 5054 15.6 0.055 0.065 8.395 9.819
fft_wrap_pw1pw2 1301 12.7 0.010 0.010 9.747 9.782
cp_fm_diag_elpa 83 13.4 0.000 0.000 9.437 9.449
hybrid_alltoall_any 5240 16.5 0.844 3.799 8.238 9.447
cp_fm_diag_elpa_base 83 14.4 9.202 9.285 9.433 9.445
fft_wrap_pw1pw2_140 527 13.2 1.692 1.736 8.645 8.679
qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.015 8.092
grid_integrate_task_list 129 12.3 7.815 8.067 7.815 8.067
dbcsr_mm_accdrv_process 20926 16.1 3.303 4.523 7.285 8.022
cp_fm_cholesky_decompose 22 10.9 7.804 7.905 7.804 7.905
multiply_cannon_metrocomm1 10108 15.6 0.030 0.031 4.321 7.859
wfi_extrapolate 11 7.9 0.001 0.001 7.467 7.467
density_rs2pw 129 9.7 0.005 0.005 7.001 7.177
calculate_dm_sparse 129 9.5 0.001 0.001 6.132 6.207
fft3d_ps 1301 14.7 3.158 3.256 6.168 6.200
multiply_cannon_metrocomm4 7581 15.6 0.026 0.029 1.893 5.820
grid_collocate_task_list 129 9.7 5.605 5.768 5.605 5.768
dbcsr_complete_redistribute 395 12.7 2.089 2.176 5.345 5.736
mp_irecv_dv 29086 15.9 1.852 5.731 1.852 5.731
qs_energies_init_hamiltonians 11 5.9 0.003 0.007 5.279 5.283
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.211 5.249
mp_alltoall_d11v 2423 14.1 4.701 5.021 4.701 5.021
mp_allgather_i34 2527 14.6 1.323 4.570 1.323 4.570
potential_pw2rs 129 12.3 0.026 0.026 4.383 4.390
cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.080 4.141
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.582 3.869
copy_fm_to_dbcsr 209 11.7 0.001 0.002 3.486 3.803
qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.691 3.787
qs_ot_get_orbitals 118 10.6 0.001 0.001 3.666 3.711
copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.450 3.535
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.483 3.498
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.565000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1429.454545, yerr=38.031957
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 3.168756E+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 3995 59236.
MP_Allreduce 11065 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 0.074 0.177 288.461 288.502
qs_mol_dyn_low 1 2.0 0.003 0.003 287.705 287.726
qs_forces 11 3.9 0.005 0.005 287.587 287.589
qs_energies 11 4.9 0.002 0.002 278.743 278.751
scf_env_do_scf 11 5.9 0.001 0.001 256.040 256.048
velocity_verlet 10 3.0 0.002 0.002 208.444 208.455
scf_env_do_scf_inner_loop 116 6.6 0.004 0.008 132.275 132.277
init_scf_loop 11 6.9 0.000 0.000 123.493 123.496
prepare_preconditioner 11 7.9 0.000 0.000 118.640 118.658
make_preconditioner 11 8.9 0.000 0.000 118.640 118.658
make_full_inverse_cholesky 11 9.9 0.038 0.039 94.745 115.816
qs_scf_new_mos 116 7.6 0.001 0.001 88.000 88.037
qs_scf_loop_do_ot 116 8.6 0.001 0.001 87.999 88.036
ot_scf_mini 116 9.6 0.004 0.004 83.212 83.226
dbcsr_multiply_generic 2485 12.5 0.214 0.225 80.911 81.304
cp_fm_upper_to_full 104 14.8 52.685 75.575 52.685 75.575
multiply_cannon 2485 13.5 0.673 0.722 58.256 59.860
multiply_cannon_loop 2485 14.5 1.044 1.055 54.275 55.400
ot_mini 116 10.6 0.001 0.001 43.465 43.479
dbcsr_complete_redistribute 393 12.7 3.984 4.040 29.887 42.791
copy_fm_to_dbcsr 208 11.6 0.001 0.001 26.389 39.246
transfer_fm_to_dbcsr 11 9.9 0.030 0.030 23.852 36.614
rebuild_ks_matrix 127 8.3 0.001 0.001 34.362 34.380
qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.017 34.362 34.380
mp_alltoall_i22 712 14.1 21.639 34.355 21.639 34.355
cp_fm_cholesky_invert 11 10.9 32.997 33.003 32.997 33.003
qs_ks_update_qs_env 127 7.6 0.001 0.001 31.836 31.865
mp_waitall_1 102768 16.8 27.388 31.737 27.388 31.737
qs_ot_get_p 127 10.4 0.001 0.001 24.781 24.824
qs_ot_get_derivative 116 11.6 0.002 0.002 24.323 24.333
qs_ot_p2m_diag 82 11.4 0.869 0.875 20.794 20.822
multiply_cannon_metrocomm3 9940 15.5 0.025 0.025 18.508 19.644
make_m2s 4970 13.5 0.072 0.075 18.167 19.644
make_images 4970 14.5 3.036 3.229 17.689 19.168
ot_diis_step 116 11.6 0.021 0.022 19.116 19.117
cp_dbcsr_syevd 82 12.4 0.006 0.006 19.029 19.033
apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.479 18.561
apply_single 127 13.6 0.001 0.001 18.478 18.561
multiply_cannon_multrec 9940 15.5 10.204 11.997 17.990 18.083
qs_rho_update_rho_low 127 7.7 0.001 0.001 17.158 17.172
calculate_rho_elec 127 8.7 0.474 0.475 17.158 17.172
sum_up_and_integrate 127 10.3 0.002 0.002 16.255 16.345
integrate_v_rspace 127 11.3 0.004 0.005 16.192 16.282
cp_fm_diag_elpa 82 13.4 0.000 0.000 15.914 15.914
cp_fm_diag_elpa_base 82 14.4 11.539 13.122 15.910 15.911
multiply_cannon_sync_h2d 9940 15.5 14.187 14.209 14.187 14.209
pw_transfer 1535 11.6 0.095 0.096 13.016 13.025
hybrid_alltoall_any 5155 16.4 1.304 3.045 10.554 12.828
fft_wrap_pw1pw2 1281 12.7 0.011 0.012 12.780 12.787
make_images_data 4970 15.5 0.063 0.069 10.211 12.346
init_scf_run 11 5.9 0.000 0.001 12.261 12.264
scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.260 12.264
fft_wrap_pw1pw2_140 519 13.2 3.193 3.277 11.396 11.405
qs_ot_get_derivative_diag 76 12.4 0.002 0.002 9.520 9.529
dbcsr_mm_accdrv_process 20590 16.0 4.125 5.767 7.538 9.394
wfi_extrapolate 11 7.9 0.001 0.001 9.096 9.096
cp_fm_cholesky_decompose 22 10.9 8.868 8.891 8.868 8.891
grid_integrate_task_list 127 12.3 8.492 8.686 8.492 8.686
density_rs2pw 127 9.7 0.005 0.005 8.245 8.289
qs_energies_init_hamiltonians 11 5.9 0.002 0.003 8.229 8.230
fft3d_ps 1281 14.7 3.947 3.960 7.285 7.337
mp_alltoall_d11v 2401 14.1 6.878 7.023 6.878 7.023
calculate_dm_sparse 127 9.5 0.001 0.001 6.663 6.712
cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.479 6.524
grid_collocate_task_list 127 9.7 6.364 6.440 6.364 6.440
copy_dbcsr_to_fm 185 11.7 0.004 0.004 6.189 6.283
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=288.502000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2858.000000, yerr=156.441682
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 1.260642E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 458208
MPI messages size (bytes):
total size 3.456111E+12
min size 0.000000E+00
max size 18.735064E+06
average size 7.542668E+06
MPI breakdown and total messages size (bytes):
size <= 128 112896 0
128 < size <= 8192 0 0
8192 < size <= 32768 224 5687808
32768 < size <= 131072 10528 813356544
131072 < size <= 4194304 36422 76284728544
4194304 < size <= 16777216 294266 3312457683808
16777216 < size 3872 66548597808
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 255646.
MP_Allreduce 3139 6114.
MP_Sync 4
MP_Alltoall 54
MP_SendRecv 285 19200.
MP_ISendRecv 285 19200.
MP_Wait 1017
MP_ISend 642 197829.
MP_IRecv 642 197607.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.013 0.036 85.077 85.078
qs_energies 1 2.0 0.000 0.000 84.585 84.597
ls_scf 1 3.0 0.000 0.000 83.645 83.657
dbcsr_multiply_generic 111 6.7 0.014 0.015 72.475 72.629
multiply_cannon 111 7.7 0.017 0.020 55.778 56.927
multiply_cannon_loop 111 8.7 0.230 0.245 52.383 53.730
ls_scf_main 1 4.0 0.000 0.000 52.210 52.221
density_matrix_trs4 2 5.0 0.002 0.003 46.679 46.748
ls_scf_init_scf 1 4.0 0.000 0.000 28.401 28.403
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.286 27.332
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.050 25.076
mp_waitall_1 11031 10.9 22.208 24.945 22.208 24.945
multiply_cannon_multrec 2664 9.7 8.140 8.955 15.632 17.455
multiply_cannon_sync_h2d 2664 9.7 13.554 15.537 13.554 15.537
make_m2s 222 7.7 0.009 0.011 13.076 13.595
make_images 222 8.7 0.098 0.108 13.054 13.576
multiply_cannon_metrocomm1 2664 9.7 0.010 0.011 9.494 12.752
make_images_data 222 9.7 0.004 0.005 7.602 8.208
dbcsr_mm_accdrv_process 4760 10.4 0.596 0.724 7.109 8.091
hybrid_alltoall_any 227 10.6 0.216 1.829 6.511 8.021
multiply_cannon_metrocomm3 2664 9.7 0.009 0.011 5.443 7.501
dbcsr_mm_accdrv_process_sort 4760 11.4 6.296 7.221 6.296 7.221
calculate_norms 4752 9.8 5.539 6.244 5.539 6.244
apply_matrix_preconditioner 6 5.3 0.000 0.000 5.063 5.191
mp_sum_l 887 5.1 3.086 4.467 3.086 4.467
make_images_sizes 222 9.7 0.000 0.000 0.807 3.752
mp_alltoall_i44 222 10.7 0.807 3.752 0.807 3.752
arnoldi_extremal 4 6.8 0.000 0.000 3.320 3.344
arnoldi_normal_ev 4 7.8 0.009 0.019 3.320 3.344
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.287 3.344
multiply_cannon_metrocomm4 2442 9.7 0.012 0.014 2.059 3.300
mp_irecv_dv 6231 10.9 2.043 3.286 2.043 3.286
build_subspace 16 8.4 0.009 0.012 3.208 3.210
ls_scf_post 1 4.0 0.000 0.000 3.034 3.046
ls_scf_store_result 1 5.0 0.000 0.000 2.849 2.892
dbcsr_special_finalize 555 9.7 0.005 0.006 2.313 2.737
dbcsr_merge_single_wm 555 10.7 0.455 0.622 2.305 2.728
make_images_pack 222 9.7 2.207 2.666 2.209 2.668
dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.315 2.560
dbcsr_sort_data 658 11.4 2.108 2.488 2.108 2.488
dbcsr_matrix_vector_mult_local 304 10.0 2.065 2.461 2.067 2.463
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.314 2.407
buffer_matrices_ensure_size 222 8.7 1.748 2.102 1.748 2.102
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.765 1.766
rebuild_ks_matrix 3 7.3 0.000 0.000 1.756 1.757
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.756 1.757
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.078000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 2.138763E+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 0.022 0.038 89.570 89.571
qs_energies 1 2.0 0.000 0.000 89.128 89.132
ls_scf 1 3.0 0.000 0.000 87.748 87.752
dbcsr_multiply_generic 111 6.7 0.015 0.015 73.716 74.001
multiply_cannon 111 7.7 0.027 0.039 52.491 56.694
ls_scf_main 1 4.0 0.000 0.000 54.201 54.202
multiply_cannon_loop 111 8.7 0.136 0.148 49.749 53.021
density_matrix_trs4 2 5.0 0.002 0.003 48.557 48.720
ls_scf_init_scf 1 4.0 0.000 0.000 29.910 29.912
mp_waitall_1 9105 10.9 20.546 29.343 20.546 29.343
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.740 28.828
multiply_cannon_multrec 1332 9.7 13.226 17.061 22.623 27.611
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.099 26.108
multiply_cannon_metrocomm3 1332 9.7 0.007 0.008 11.328 20.269
make_m2s 222 7.7 0.006 0.008 15.038 15.625
make_images 222 8.7 1.368 1.693 15.007 15.595
dbcsr_mm_accdrv_process 4041 10.4 0.320 0.558 8.994 10.591
dbcsr_mm_accdrv_process_sort 4041 11.4 8.496 10.033 8.496 10.033
make_images_data 222 9.7 0.004 0.005 8.705 9.636
hybrid_alltoall_any 227 10.6 0.543 2.556 8.185 9.506
mp_sum_l 887 5.1 4.706 7.677 4.706 7.677
multiply_cannon_metrocomm4 1221 9.7 0.007 0.009 3.231 7.673
mp_irecv_dv 3311 11.0 3.210 7.616 3.210 7.616
calculate_norms 2376 9.8 6.058 6.782 6.058 6.782
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.629 6.196
multiply_cannon_sync_h2d 1332 9.7 4.857 6.141 4.857 6.141
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.906 5.148
arnoldi_extremal 4 6.8 0.000 0.000 4.667 4.679
arnoldi_normal_ev 4 7.8 0.001 0.005 4.666 4.678
build_subspace 16 8.4 0.014 0.021 4.416 4.419
ls_scf_post 1 4.0 0.000 0.000 3.637 3.641
ls_scf_store_result 1 5.0 0.000 0.000 3.371 3.459
dbcsr_matrix_vector_mult 304 9.0 0.010 0.022 3.182 3.425
dbcsr_matrix_vector_mult_local 304 10.0 2.774 3.266 2.776 3.268
mp_allgather_i34 111 8.7 0.723 2.923 0.723 2.923
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.620 2.736
multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.160 2.563
dbcsr_data_new 4174 10.1 2.127 2.427 2.127 2.427
make_images_pack 222 9.7 1.835 2.135 1.837 2.137
dbcsr_sort_data 436 11.2 1.839 2.077 1.839 2.077
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.842 1.845
rebuild_ks_matrix 3 7.3 0.000 0.000 1.830 1.832
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 1.830 1.832
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.571000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1866.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 2.832773E+09
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 46176
MPI messages size (bytes):
total size 1.924064E+12
min size 0.000000E+00
max size 108.059888E+06
average size 41.668048E+06
MPI breakdown and total messages size (bytes):
size <= 128 9984 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 0 0
131072 < size <= 4194304 3328 1170063360
4194304 < size <= 16777216 1870 19378539600
16777216 < size 30994 1903514987232
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 1026 265448.
MP_Allreduce 3138 10896.
MP_Sync 4
MP_Alltoall 47 23526250.
MP_SendRecv 93 57600.
MP_ISendRecv 93 57600.
MP_Wait 639
MP_ISend 462 560046.
MP_IRecv 462 560662.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.024 0.045 91.107 91.107
qs_energies 1 2.0 0.000 0.000 90.579 90.582
ls_scf 1 3.0 0.000 0.000 89.165 89.169
dbcsr_multiply_generic 111 6.7 0.015 0.016 73.950 74.330
ls_scf_main 1 4.0 0.000 0.000 55.603 55.607
multiply_cannon 111 7.7 0.029 0.057 51.499 55.152
multiply_cannon_loop 111 8.7 0.116 0.129 48.750 52.751
density_matrix_trs4 2 5.0 0.002 0.003 49.743 49.929
mp_waitall_1 7281 11.0 22.602 32.550 22.602 32.550
ls_scf_init_scf 1 4.0 0.000 0.000 29.915 29.918
ls_scf_init_matrix_S 1 5.0 0.000 0.000 28.731 28.804
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 26.404 26.423
multiply_cannon_multrec 888 9.7 12.689 15.438 21.369 24.748
multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.425 22.215
make_m2s 222 7.7 0.006 0.007 15.864 16.636
make_images 222 8.7 1.581 1.852 15.826 16.595
make_images_data 222 9.7 0.004 0.004 9.186 10.220
hybrid_alltoall_any 227 10.6 0.641 2.950 8.847 9.817
dbcsr_mm_accdrv_process 3754 10.4 0.299 0.497 8.203 9.488
dbcsr_mm_accdrv_process_sort 3754 11.4 7.769 8.991 7.769 8.991
mp_sum_l 887 5.1 4.888 8.222 4.888 8.222
multiply_cannon_sync_h2d 888 9.7 6.040 7.257 6.040 7.257
multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.439 7.130
mp_irecv_dv 2335 11.1 2.424 7.074 2.424 7.074
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.763 6.556
multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.635 6.555
arnoldi_extremal 4 6.8 0.000 0.000 5.071 5.094
arnoldi_normal_ev 4 7.8 0.001 0.005 5.071 5.094
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.690 4.915
build_subspace 16 8.4 0.014 0.020 4.772 4.779
calculate_norms 1584 9.8 4.382 4.703 4.382 4.703
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.464 3.789
ls_scf_post 1 4.0 0.000 0.000 3.647 3.652
dbcsr_matrix_vector_mult_local 304 10.0 3.053 3.628 3.055 3.630
mp_allgather_i34 111 8.7 0.868 3.560 0.868 3.560
ls_scf_store_result 1 5.0 0.000 0.000 3.386 3.469
ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.844 2.955
dbcsr_data_new 4116 9.9 2.111 2.437 2.111 2.437
dbcsr_sort_data 325 11.1 1.867 2.141 1.867 2.141
make_images_sizes 222 9.7 0.000 0.000 0.855 1.939
mp_alltoall_i44 222 10.7 0.854 1.938 0.854 1.938
make_images_pack 222 9.7 1.626 1.889 1.629 1.891
qs_ks_update_qs_env 3 6.3 0.000 0.000 1.887 1.889
dbcsr_finalize 304 7.8 0.026 0.032 1.604 1.872
rebuild_ks_matrix 3 7.3 0.000 0.000 1.869 1.871
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.869 1.871
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.107000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2252.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 3.380916E+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 0.027 0.044 96.985 96.985
qs_energies 1 2.0 0.000 0.000 96.314 96.318
ls_scf 1 3.0 0.000 0.000 94.618 94.623
dbcsr_multiply_generic 111 6.7 0.016 0.017 78.395 78.606
ls_scf_main 1 4.0 0.000 0.000 58.771 58.771
multiply_cannon 111 7.7 0.037 0.082 51.731 55.938
density_matrix_trs4 2 5.0 0.002 0.003 52.661 52.783
multiply_cannon_loop 111 8.7 0.154 0.166 46.738 49.387
ls_scf_init_scf 1 4.0 0.000 0.000 32.678 32.680
ls_scf_init_matrix_S 1 5.0 0.000 0.000 31.471 31.529
mp_waitall_1 6369 11.0 22.736 30.247 22.736 30.247
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.010 29.021
multiply_cannon_multrec 1332 9.7 14.146 17.313 22.140 25.450
make_m2s 222 7.7 0.007 0.007 21.205 22.496
make_images 222 8.7 3.146 3.610 21.155 22.448
multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.199 16.625
make_images_data 222 9.7 0.004 0.004 11.816 13.541
hybrid_alltoall_any 227 10.6 0.800 3.786 11.208 13.003
dbcsr_mm_accdrv_process 3641 10.4 0.285 0.483 7.623 9.144
dbcsr_mm_accdrv_process_sort 3641 11.4 7.182 8.647 7.182 8.647
mp_sum_l 887 5.1 3.873 6.933 3.873 6.933
multiply_cannon_metrocomm4 1110 9.7 0.005 0.007 2.097 6.061
multiply_cannon_sync_h2d 1332 9.7 5.462 6.051 5.462 6.051
mp_irecv_dv 3229 10.9 2.072 5.984 2.072 5.984
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.006 5.358
arnoldi_extremal 4 6.8 0.000 0.000 5.243 5.254
arnoldi_normal_ev 4 7.8 0.016 0.027 5.243 5.254
multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.555 5.170
build_subspace 16 8.4 0.014 0.021 4.893 4.903
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.522 4.692
calculate_norms 2376 9.8 4.176 4.496 4.176 4.496
mp_allgather_i34 111 8.7 2.098 4.281 2.098 4.281
dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.616 3.919
dbcsr_matrix_vector_mult_local 304 10.0 3.229 3.729 3.231 3.731
dbcsr_sort_data 658 11.4 3.077 3.350 3.077 3.350
ls_scf_post 1 4.0 0.000 0.000 3.170 3.174
dbcsr_special_finalize 555 9.7 0.006 0.007 2.828 3.160
dbcsr_merge_single_wm 555 10.7 0.540 0.663 2.819 3.152
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.006 3.068
ls_scf_store_result 1 5.0 0.000 0.000 2.923 2.973
dbcsr_data_release 10477 10.7 1.604 2.414 1.604 2.414
dbcsr_finalize 304 7.8 0.049 0.061 1.806 1.982
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.985000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2741.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 4.730360E+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 0.035 0.055 91.867 91.867
qs_energies 1 2.0 0.000 0.000 91.129 91.134
ls_scf 1 3.0 0.000 0.000 89.157 89.162
dbcsr_multiply_generic 111 6.7 0.017 0.018 70.834 71.084
ls_scf_main 1 4.0 0.000 0.000 56.632 56.632
multiply_cannon 111 7.7 0.078 0.129 52.955 56.420
multiply_cannon_loop 111 8.7 0.088 0.094 50.397 51.672
density_matrix_trs4 2 5.0 0.002 0.003 49.693 49.769
ls_scf_init_scf 1 4.0 0.000 0.000 29.104 29.105
mp_waitall_1 5436 11.0 24.722 28.850 24.722 28.850
ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.851 27.885
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.780 25.790
multiply_cannon_multrec 444 9.7 13.549 16.595 20.708 22.250
multiply_cannon_metrocomm1 444 9.7 0.002 0.002 10.628 15.813
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.753 14.741
make_m2s 222 7.7 0.005 0.005 13.392 14.328
make_images 222 8.7 2.038 2.474 13.325 14.259
hybrid_alltoall_any 227 10.6 0.801 3.793 8.069 9.623
make_images_data 222 9.7 0.003 0.004 8.158 9.601
dbcsr_mm_accdrv_process 3003 10.4 0.350 0.406 6.852 7.991
multiply_cannon_sync_h2d 444 9.7 6.798 7.947 6.798 7.947
dbcsr_mm_accdrv_process_sort 3003 11.4 6.490 7.590 6.490 7.590
arnoldi_extremal 4 6.8 0.000 0.000 5.776 5.786
arnoldi_normal_ev 4 7.8 0.002 0.005 5.776 5.786
build_subspace 16 8.4 0.015 0.020 5.391 5.401
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.373 4.554
dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.174 4.367
dbcsr_matrix_vector_mult_local 304 10.0 3.735 4.182 3.737 4.184
multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.560 4.064
mp_irecv_dv 1241 11.2 1.547 4.032 1.547 4.032
mp_sum_l 887 5.1 2.480 3.948 2.480 3.948
mp_allgather_i34 111 8.7 1.138 3.699 1.138 3.699
calculate_norms 792 9.8 3.613 3.678 3.613 3.678
ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.529 3.607
ls_scf_post 1 4.0 0.000 0.000 3.421 3.426
ls_scf_store_result 1 5.0 0.000 0.000 3.208 3.247
make_images_sizes 222 9.7 0.000 0.000 0.851 3.122
mp_alltoall_i44 222 10.7 0.851 3.122 0.851 3.122
dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.711 2.894
dbcsr_finalize 304 7.8 0.062 0.077 2.195 2.337
dbcsr_data_new 4608 9.7 1.790 2.237 1.790 2.237
dbcsr_merge_all 275 8.9 0.479 0.523 2.053 2.174
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.029 2.030
rebuild_ks_matrix 3 7.3 0.000 0.000 1.996 1.997
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.001 1.996 1.997
qs_energies_init_hamiltonians 1 3.0 0.010 0.015 1.955 1.956
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.867000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3717.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 8.884130E+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 0.070 0.089 105.287 105.288
qs_energies 1 2.0 0.000 0.000 103.958 103.966
ls_scf 1 3.0 0.000 0.000 100.980 100.987
dbcsr_multiply_generic 111 6.7 0.024 0.028 74.592 74.733
ls_scf_main 1 4.0 0.000 0.000 63.608 63.609
density_matrix_trs4 2 5.0 0.002 0.003 54.585 54.635
multiply_cannon 111 7.7 0.166 0.226 48.241 50.151
multiply_cannon_loop 111 8.7 0.098 0.101 45.258 45.958
ls_scf_init_scf 1 4.0 0.000 0.000 33.596 33.597
ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.027 32.054
matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.342 29.350
mp_waitall_1 4527 11.1 21.814 25.341 21.814 25.341
make_m2s 222 7.7 0.005 0.005 22.687 23.753
make_images 222 8.7 3.571 3.869 22.579 23.645
multiply_cannon_multrec 444 9.7 17.723 18.414 22.416 23.123
hybrid_alltoall_any 227 10.6 1.653 3.612 12.840 15.810
make_images_data 222 9.7 0.003 0.004 13.086 15.198
multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.134 10.654
multiply_cannon_sync_h2d 444 9.7 8.792 8.852 8.792 8.852
arnoldi_extremal 4 6.8 0.000 0.000 7.369 7.378
arnoldi_normal_ev 4 7.8 0.003 0.009 7.369 7.378
build_subspace 16 8.4 0.026 0.036 6.829 6.842
dbcsr_matrix_vector_mult 304 9.0 0.017 0.033 5.494 5.642
dbcsr_matrix_vector_mult_local 304 10.0 5.091 5.376 5.094 5.378
ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.169 5.265
apply_matrix_preconditioner 6 5.3 0.000 0.000 4.828 5.078
dbcsr_mm_accdrv_process 1814 10.4 0.289 0.355 4.510 4.640
dbcsr_mm_accdrv_process_sort 1814 11.4 4.175 4.308 4.175 4.308
ls_scf_post 1 4.0 0.000 0.000 3.776 3.784
make_images_sizes 222 9.7 0.000 0.000 1.480 3.600
mp_alltoall_i44 222 10.7 1.479 3.599 1.479 3.599
ls_scf_store_result 1 5.0 0.000 0.000 3.500 3.536
mp_allgather_i34 111 8.7 1.074 3.441 1.074 3.441
calculate_norms 792 9.8 3.228 3.266 3.228 3.266
dbcsr_finalize 304 7.8 0.082 0.089 3.073 3.166
qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.947 2.947
dbcsr_merge_all 275 8.9 0.882 0.912 2.858 2.945
dbcsr_complete_redistribute 5 7.6 1.434 1.469 2.746 2.866
matrix_ls_to_qs 2 6.0 0.000 0.000 2.393 2.520
dbcsr_sort_data 325 11.1 2.437 2.502 2.437 2.502
qs_ks_update_qs_env 3 6.3 0.000 0.000 2.461 2.464
rebuild_ks_matrix 3 7.3 0.000 0.000 2.395 2.397
qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.002 2.395 2.397
dbcsr_new_transposed 4 7.5 0.240 0.250 2.288 2.307
dbcsr_data_new 6591 9.6 1.835 2.259 1.835 2.259
dbcsr_frobenius_norm 74 6.6 2.058 2.138 2.215 2.255
dbcsr_add_d 103 6.2 0.000 0.000 2.123 2.202
dbcsr_add_anytype 103 7.2 0.858 0.890 2.123 2.202
dbcsr_data_release 12724 10.6 1.975 2.179 1.975 2.179
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.288000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6991.000000, yerr=0.000000
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/225305aa1575fcf7b2a0a553af71d6a327fd5eb1_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 593.981440E+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 1500530417.
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 0.019 0.047 223.690 223.692
qs_mol_dyn_low 1 2.0 0.004 0.017 222.513 222.624
qs_forces 5 3.8 0.005 0.017 222.366 222.367
qs_energies 5 4.8 0.001 0.027 219.450 219.467
scf_env_do_scf 5 5.8 0.000 0.001 205.856 205.858
scf_env_do_scf_inner_loop 105 6.6 0.002 0.012 179.810 179.819
qs_scf_new_mos 105 7.6 0.000 0.001 140.999 141.171
qs_scf_loop_do_ot 105 8.6 0.001 0.001 140.999 141.170
dbcsr_multiply_generic 1445 12.2 0.129 0.137 131.822 132.432
ot_scf_mini 105 9.6 0.003 0.004 131.123 131.240
multiply_cannon 1445 13.2 0.272 0.283 113.256 115.294
multiply_cannon_loop 1445 14.2 2.837 2.985 111.572 112.945
velocity_verlet 4 3.0 0.002 0.016 105.054 105.055
ot_mini 105 10.6 0.001 0.003 59.578 59.712
multiply_cannon_multrec 69360 15.2 29.685 34.846 39.720 44.686
qs_ot_get_p 112 10.4 0.001 0.001 41.489 41.839
mp_waitall_1 488190 16.1 34.394 39.859 34.394 39.859
qs_ot_get_derivative 55 11.6 0.001 0.001 37.866 38.006
multiply_cannon_sync_h2d 69360 15.2 29.161 33.086 29.161 33.086
multiply_cannon_metrocomm3 69360 15.2 0.202 0.214 25.630 31.545
qs_ot_p2m_diag 40 11.0 0.020 0.031 30.479 30.641
rebuild_ks_matrix 110 8.4 0.000 0.000 28.367 28.541
qs_ks_build_kohn_sham_matrix 110 9.4 0.012 0.034 28.367 28.541
cp_dbcsr_syevd 40 12.0 0.002 0.002 27.322 27.322
qs_ks_update_qs_env 112 7.6 0.001 0.001 26.049 26.208
init_scf_loop 7 6.6 0.000 0.000 26.017 26.018
apply_preconditioner_dbcsr 62 12.6 0.000 0.001 22.979 23.213
apply_single 62 13.6 0.000 0.000 22.979 23.213
cp_fm_syevd 40 13.0 0.000 0.000 22.331 22.481
prepare_preconditioner 7 7.6 0.000 0.000 21.229 21.257
make_preconditioner 7 8.6 0.000 0.000 21.229 21.257
ot_new_cg_direction 55 11.6 0.001 0.002 20.983 20.983
cp_fm_redistribute_end 40 14.0 8.851 17.665 8.856 17.666
cp_fm_syevd_base 40 14.0 8.803 17.617 8.803 17.617
qs_rho_update_rho_low 110 7.6 0.001 0.001 16.077 16.458
calculate_rho_elec 110 8.6 0.030 0.032 16.076 16.457
qs_ot_get_orbitals 105 10.6 0.001 0.001 14.879 15.142
make_full_inverse_cholesky 7 9.6 0.000 0.000 14.071 14.131
qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.622 13.718
mp_sum_l 4764 12.2 11.896 12.770 11.896 12.770
calculate_dm_sparse 110 9.5 0.000 0.001 11.534 11.706
pw_transfer 1645 12.4 0.080 0.097 11.395 11.577
fft_wrap_pw1pw2 1425 13.5 0.012 0.015 11.257 11.440
init_scf_run 5 5.8 0.000 0.001 10.990 10.991
scf_env_initial_rho_setup 5 6.8 0.002 0.005 10.990 10.991
density_rs2pw 110 9.6 0.005 0.006 10.388 10.884
dbcsr_mm_accdrv_process 154766 15.8 6.213 6.433 9.903 10.713
qs_vxc_create 110 10.4 0.002 0.004 10.309 10.357
qs_ot_get_derivative_diag 18 12.0 0.000 0.001 10.116 10.179
fft_wrap_pw1pw2_240 915 15.0 0.835 0.916 9.886 10.086
cp_fm_cholesky_invert 7 10.6 9.837 9.845 9.837 9.845
check_diag 80 13.5 8.595 8.887 9.322 9.473
fft3d_pb 915 16.0 2.412 2.664 8.055 8.280
sum_up_and_integrate 60 10.3 0.001 0.004 8.092 8.113
integrate_v_rspace 60 11.3 0.002 0.034 8.075 8.097
transfer_rs2pw 445 10.6 0.007 0.008 7.164 7.630
xc_rho_set_and_dset_create 110 12.4 0.075 0.095 7.241 7.515
acc_transpose_blocks 69360 15.2 0.360 0.378 6.570 7.031
make_full_single_inverse 7 9.6 0.001 0.001 6.901 6.928
xc_vxc_pw_create 60 11.3 0.039 0.049 6.862 6.909
multiply_cannon_metrocomm1 69360 15.2 0.094 0.100 4.558 6.908
make_m2s 2890 13.2 0.078 0.090 6.165 6.739
make_images 2890 14.2 0.236 0.258 6.057 6.628
cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.359 6.375
calculate_first_density_matrix 1 7.0 0.000 0.001 6.222 6.238
xc_pw_derive 510 13.4 0.006 0.007 6.065 6.131
cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 5.952 6.012
mp_alltoall_z22v 2340 17.7 5.042 5.326 5.042 5.326
mp_waitany 7680 13.5 4.291 4.824 4.291 4.824
multiply_cannon_metrocomm4 67915 15.2 0.184 0.202 2.017 4.769
-------------------------------------------------------------------------------
~ ~ ~ ~ DATA POINTS ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=223.692000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650
~ ~ ~ ~ END DATA POINTS ~ ~ ~
~~~~~~ END RESULT ~~~~~~~~
========= END RESULTS ===========
CommitSHA: 225305aa1575fcf7b2a0a553af71d6a327fd5eb1
Summary: empty
Status: OK