=== This is the CP2K Performance-Test ===


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 GIT Revision: cebb65e3a93fe490e8f7435957a27a406ba398e1


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC40 (Piz Daint, CSCS, multi-core partition)
#
# Tested with: GNU 11.2.0, 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 7.5.2, SPGLIB 1.16.2, LIBGRPP 20231215,
#              SPFFT 1.0.6, SPLA 1.5.5
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 12.03.2024
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="11.2.0"; \
   fi; \
   module add daint-mc; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-broadwell"; \
   echo "   daint-mc/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   module list; \
   module -f save cp2k_mc_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_mc_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh -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_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
USE_SPFFT      := 1.0.6
USE_SPLA       := 1.5.5
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.5.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

CC             := cc
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

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         := cpu
   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
   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_LIBGRPP),)
   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
   CFLAGS         += -I$(LIBGRPP_INC)
   DFLAGS         += -D__LIBGRPP
   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
endif

ifneq ($(USE_LIBINT),)
   USE_LIBINT     := $(strip $(USE_LIBINT))
   LMAX           := $(strip $(LMAX))
   LIBINT_INC     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include
   LIBINT_LIB     := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib
   CFLAGS         += -I$(LIBINT_INC)
   DFLAGS         += -D__LIBINT
   LIBS           += $(LIBINT_LIB)/libint2.a
endif

ifneq ($(USE_SPGLIB),)
   USE_SPGLIB     := $(strip $(USE_SPGLIB))
   SPGLIB_INC     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include
   SPGLIB_LIB     := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib
   CFLAGS         += -I$(SPGLIB_INC)
   DFLAGS         += -D__SPGLIB
   LIBS           += $(SPGLIB_LIB)/libsymspg.a
endif

ifneq ($(USE_LIBXSMM),)
   USE_LIBXSMM    := $(strip $(USE_LIBXSMM))
   LIBXSMM_INC    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include
   LIBXSMM_LIB    := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib
   CFLAGS         += -I$(LIBXSMM_INC)
   DFLAGS         += -D__LIBXSMM
   LIBS           += $(LIBXSMM_LIB)/libxsmmf.a
   LIBS           += $(LIBXSMM_LIB)/libxsmm.a
endif

ifneq ($(USE_SIRIUS),)
   USE_SIRIUS     := $(strip $(USE_SIRIUS))
   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
   SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
   SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
   CFLAGS         += -I$(LIBVDWXC_INC)
   CFLAGS         += -I$(SIRIUS_INC)
   DFLAGS         += -D__LIBVDWXC
   DFLAGS         += -D__SIRIUS
   LIBS           += $(SIRIUS_LIB)/libsirius.a
   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
endif

ifneq ($(USE_SPFFT),)
   USE_SPFFT      := $(strip $(USE_SPFFT))
   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/include
   SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(USE_SPFFT)/lib
   CFLAGS         += -I$(SPFFT_INC)
   DFLAGS         += -D__SPFFT
   LIBS           += $(SPFFT_LIB)/libspfft.a
endif

ifneq ($(USE_SPLA),)
   USE_SPLA       := $(strip $(USE_SPLA))
   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/include/spla
   SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(USE_SPLA)/lib
   CFLAGS         += -I$(SPLA_INC)
   DFLAGS         += -D__SPLA
   LIBS           += $(SPLA_LIB)/libspla.a
endif

ifneq ($(USE_HDF5),)
   USE_HDF5       := $(strip $(USE_HDF5))
   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
   CFLAGS         += -I$(HDF5_INC)
   DFLAGS         += -D__HDF5
   LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
   LIBS           += $(HDF5_LIB)/libhdf5_hl.a
   LIBS           += $(HDF5_LIB)/libhdf5.a
endif

ifneq ($(USE_COSMA),)
   USE_COSMA      := $(strip $(USE_COSMA))
   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
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)

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

LDFLAGS        := $(FCFLAGS) -static

LIBS           += -lz -ldl -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 = 4
 # ranks/node = 4
 # threads/rank = 9
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/01
 job id: 52197187
 --- Point ---
 name: 10
 plot: h2o_32_ri_rpa_mp2
 regex: Total RI-RPA Time= 
 label: RI-RPA (4n/4r/9t)
 --- Point ---
 name: 11
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-RPA (4n/4r/9t)
 ~~~~~~~ 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 = 4
 # ranks/node = 12
 # threads/rank = 3
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/02
 job id: 52197188
 --- Point ---
 name: 20
 plot: h2o_32_ri_rpa_mp2
 regex: Total MP2 Time= 
 label: RI-MP2 (4n/12r/3t)
 --- Point ---
 name: 21
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-MP2 (4n/12r/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 = 4
 # ranks/node = 36
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/03
 job id: 52197189
 --- Point ---
 name: 100
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/36r/1t)
 --- Point ---
 name: 101
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/36r/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 = 4
 # ranks/node = 18
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/04
 job id: 52197190
 --- Point ---
 name: 102
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/18r/2t)
 --- Point ---
 name: 103
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/18r/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 = 4
 # ranks/node = 12
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/05
 job id: 52197191
 --- Point ---
 name: 104
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/12r/3t)
 --- Point ---
 name: 105
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/12r/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 = 4
 # ranks/node = 9
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/06
 job id: 52197192
 --- Point ---
 name: 106
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/9r/4t)
 --- Point ---
 name: 107
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/9r/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 = 4
 # ranks/node = 6
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/07
 job id: 52197193
 --- Point ---
 name: 108
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/6r/6t)
 --- Point ---
 name: 109
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/6r/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 = 4
 # ranks/node = 4
 # threads/rank = 9
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/08
 job id: 52197194
 --- Point ---
 name: 110
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/4r/9t)
 --- Point ---
 name: 111
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/4r/9t)
 ~~~~~~~ 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 = 4
 # ranks/node = 3
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/09
 job id: 52197196
 --- Point ---
 name: 112
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/3r/12t)
 --- Point ---
 name: 113
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/3r/12t)
 ~~~~~~~ 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 = 4
 # ranks/node = 2
 # threads/rank = 18
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/10
 job id: 52197197
 --- Point ---
 name: 114
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/2r/18t)
 --- Point ---
 name: 115
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/2r/18t)
 ~~~~~~~ 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 = 4
 # ranks/node = 1
 # threads/rank = 36
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/11
 job id: 52197198
 --- Point ---
 name: 116
 plot: h2o_64_md
 regex: CP2K  
 label: (4n/1r/36t)
 --- Point ---
 name: 117
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (4n/1r/36t)
 ~~~~~~~ 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 = 4
 # ranks/node = 36
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/12
 job id: 52197199
 --- Point ---
 name: 200
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/36r/1t)
 --- Point ---
 name: 201
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/36r/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 = 4
 # ranks/node = 18
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/13
 job id: 52197200
 --- Point ---
 name: 202
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/18r/2t)
 --- Point ---
 name: 203
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/18r/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 = 4
 # ranks/node = 12
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/14
 job id: 52197201
 --- Point ---
 name: 204
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/12r/3t)
 --- Point ---
 name: 205
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/12r/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 = 4
 # ranks/node = 9
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/15
 job id: 52197202
 --- Point ---
 name: 206
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/9r/4t)
 --- Point ---
 name: 207
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/9r/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 = 4
 # ranks/node = 6
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/16
 job id: 52197203
 --- Point ---
 name: 208
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/6r/6t)
 --- Point ---
 name: 209
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/6r/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 = 4
 # ranks/node = 4
 # threads/rank = 9
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/17
 job id: 52197204
 --- Point ---
 name: 210
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/4r/9t)
 --- Point ---
 name: 211
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/4r/9t)
 ~~~~~~~ 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 = 4
 # ranks/node = 3
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/18
 job id: 52197205
 --- Point ---
 name: 212
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/3r/12t)
 --- Point ---
 name: 213
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/3r/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 = 4
 # ranks/node = 2
 # threads/rank = 18
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/19
 job id: 52197206
 --- Point ---
 name: 214
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/2r/18t)
 --- Point ---
 name: 215
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/2r/18t)
 ~~~~~~~ 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 = 4
 # ranks/node = 1
 # threads/rank = 36
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/20
 job id: 52197207
 --- Point ---
 name: 216
 plot: h2o_128_md
 regex: CP2K  
 label: (4n/1r/36t)
 --- Point ---
 name: 217
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (4n/1r/36t)
 ~~~~~~~ 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 = 4
 # ranks/node = 36
 # threads/rank = 1
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/21
 job id: 52197208
 --- Point ---
 name: 400
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/36r/1t)
 --- Point ---
 name: 401
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/36r/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 = 4
 # ranks/node = 18
 # threads/rank = 2
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/22
 job id: 52197209
 --- Point ---
 name: 402
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/18r/2t)
 --- Point ---
 name: 403
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/18r/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 = 4
 # ranks/node = 12
 # threads/rank = 3
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/23
 job id: 52197210
 --- Point ---
 name: 404
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/12r/3t)
 --- Point ---
 name: 405
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/12r/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 = 4
 # ranks/node = 9
 # threads/rank = 4
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/24
 job id: 52197211
 --- Point ---
 name: 406
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/9r/4t)
 --- Point ---
 name: 407
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/9r/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 = 4
 # ranks/node = 6
 # threads/rank = 6
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/25
 job id: 52197212
 --- Point ---
 name: 408
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/6r/6t)
 --- Point ---
 name: 409
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/6r/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 = 4
 # ranks/node = 4
 # threads/rank = 9
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/26
 job id: 52197213
 --- Point ---
 name: 410
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/4r/9t)
 --- Point ---
 name: 411
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/4r/9t)
 ~~~~~~~ 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 = 4
 # ranks/node = 3
 # threads/rank = 12
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/27
 job id: 52197214
 --- Point ---
 name: 412
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/3r/12t)
 --- Point ---
 name: 413
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/3r/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 = 4
 # ranks/node = 2
 # threads/rank = 18
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/28
 job id: 52197215
 --- Point ---
 name: 414
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/2r/18t)
 --- Point ---
 name: 415
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/2r/18t)
 ~~~~~~~ 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 = 4
 # ranks/node = 1
 # threads/rank = 36
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/29
 job id: 52197216
 --- Point ---
 name: 416
 plot: h2o_256_md
 regex: CP2K  
 label: (4n/1r/36t)
 --- Point ---
 name: 417
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (4n/1r/36t)
 ~~~~~~~ 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 = 4
 # ranks/node = 36
 # threads/rank = 1
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/30
 job id: 52197217
 --- Point ---
 name: 500
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/36r/1t)
 --- Point ---
 name: 501
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/36r/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 = 4
 # ranks/node = 18
 # threads/rank = 2
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/31
 job id: 52197218
 --- Point ---
 name: 502
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/18r/2t)
 --- Point ---
 name: 503
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/18r/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 = 4
 # ranks/node = 9
 # threads/rank = 4
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/32
 job id: 52197219
 --- Point ---
 name: 504
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/9r/4t)
 --- Point ---
 name: 505
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/9r/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 = 4
 # ranks/node = 6
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/33
 job id: 52197220
 --- Point ---
 name: 506
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/6r/6t)
 --- Point ---
 name: 507
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/6r/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 = 4
 # ranks/node = 4
 # threads/rank = 9
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/34
 job id: 52197221
 --- Point ---
 name: 508
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/4r/9t)
 --- Point ---
 name: 509
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/4r/9t)
 ~~~~~~~ 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 = 4
 # ranks/node = 3
 # threads/rank = 12
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/35
 job id: 52197222
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (4n/3r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (4n/3r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 16 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 16
 # ranks/node = 36
 # threads/rank = 1
 nrepeat = 1
 time[min] = 20
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/36
 job id: 52197224
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (16n/36r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (16n/36r/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 16 nodes)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 16 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/01/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                1                     12.
 MP_Allreduce           19                     21.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 172669.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.038  257.089  257.093
 farming_run                          1  2.0  256.333  256.334  256.976  257.041
 -------------------------------------------------------------------------------


 @@@@@@@@@@ Run number: 2 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32              4194304       0.0%    100.0%      0.0%
 flops    29 x    32 x    32              7602176       0.0%    100.0%      0.0%
 flops    14 x    32 x    32             14221312       0.0%    100.0%      0.0%
 flops    28 x    32 x    32             27525120       0.0%    100.0%      0.0%
 flops    43 x    32 x    32             28180480       0.0%    100.0%      0.0%
 flops    86 x    32 x    32             28180480       0.0%    100.0%      0.0%
 flops    14 x    32 x   456             78446592       0.0%    100.0%      0.0%
 flops    57 x    32 x    32            102727680       0.0%    100.0%      0.0%
 flops    14 x    14 x    32            208732160       0.0%    100.0%      0.0%
 flops    29 x    14 x    32            212860928       0.0%    100.0%      0.0%
 flops    14 x    29 x    32            212860928       0.0%    100.0%      0.0%
 flops    29 x    29 x    32            227352576       0.0%    100.0%      0.0%
 flops    32 x    32 x   456            298844160       0.0%    100.0%      0.0%
 flops    28 x    32 x   456            313786368       0.0%    100.0%      0.0%
 flops    43 x    32 x   456            321257472       0.0%    100.0%      0.0%
 flops    86 x    32 x   456            321257472       0.0%    100.0%      0.0%
 flops    57 x    32 x   456           1171095552       0.0%    100.0%      0.0%
 flops    14 x    32 x    14         895979560448       0.0%    100.0%      0.0%
 flops    29 x    32 x    14         928073646080       0.0%    100.0%      0.0%
 flops    14 x    32 x    29         928073646080       0.0%    100.0%      0.0%
 flops    29 x    32 x    29         961219133440       0.0%    100.0%      0.0%
 flops    32 x    32 x    14        1693022420992       0.0%    100.0%      0.0%
 flops    32 x    32 x    29        1753487507456       0.0%    100.0%      0.0%
 flops inhomo. stacks                  1804075008     100.0%      0.0%      0.0%
 flops total                         7.165239E+12       0.0%    100.0%      0.0%
 flops max/rank                    447.990765E+09       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                      1440     100.0%      0.0%      0.0%
 matmuls total                          249334846       0.0%    100.0%      0.0%
 number of processed stacks                368972       0.4%     99.6%      0.0%
 average stack size                                     1.0     678.4       0.0
 marketing flops                     7.165779E+12
 -------------------------------------------------------------------------------
 # multiplications                           1160
 max memory usage/rank               1.395491E+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               24                     12.
 MP_Allreduce         2365                     53.
 MP_Alltoall          4670                 822089.
 MP_ISend             2604                  90540.
 MP_IRecv             2604                  90537.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.027  236.382  236.383
 qs_energies                          1  2.0    0.001    0.002  236.154  236.207
 mp2_main                             1  3.0    0.003    0.005  233.705  233.758
 mp2_gpw_main                         1  4.0    0.007    0.013  232.593  232.647
 mp2_ri_gpw_compute_in                1  5.0    0.307    0.357  151.921  154.006
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   98.417  100.496
 mp2_eri_3c_integrate_gpw           272  7.0    0.175    0.185   83.307   85.108
 rpa_ri_compute_en                    1  5.0    0.067    0.108   80.558   83.892
 rpa_num_int                          1  6.0    0.006    0.020   69.339   69.353
 rpa_num_int_RPA_matrix_operati       8  7.0    0.027    0.040   68.611   69.345
 calc_mat_Q                           8  8.0    0.000    0.000   67.308   68.179
 contract_S_to_Q                      8  9.0    0.016    0.031   66.092   66.973
 parallel_gemm_fm                    14  9.1    0.000    0.000   65.654   66.522
 parallel_gemm_fm_cosma              14 10.1   65.654   66.522   65.654   66.522
 integrate_v_rspace                 273  8.0    0.428    0.444   61.189   62.478
 grid_integrate_task_list           273  9.0   55.916   57.301   55.916   57.301
 get_2c_integrals                     1  6.0    0.023    0.033   48.623   53.199
 fft_wrap_pw1pw2                   5465 10.4    0.086    0.098   40.580   45.073
 fft_wrap_pw1pw2_100               2178 11.4    4.543    5.346   36.667   40.380
 compute_2c_integrals                 1  7.0    0.037    0.060   32.112   32.127
 compute_2c_integrals_loop_lm         1  8.0    0.004    0.005   30.299   31.664
 mp2_eri_2c_integrate_gpw             1  9.0    2.101    2.200   30.294   31.659
 fft3d_s                           5443 12.4   20.543   22.291   20.571   22.320
 cp_fm_cholesky_decompose            12  8.2   16.733   21.263   16.733   21.263
 cholesky_decomp                      1  7.0    0.000    0.000   15.521   20.047
 calculate_wavefunction             272  8.0    5.867    6.084   15.775   17.728
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.002    0.003   14.744   15.686
 calc_potential_gpw                 544  9.5    0.006    0.008   14.579   15.253
 collocate_single_gaussian          272 10.0    0.056    0.073   12.773   13.877
 ao_to_mo_and_store_B_mult_1        272  7.0   12.119   13.749   12.119   13.749
 potential_pw2rs                    545 10.0    0.149    0.175   11.264   12.301
 pw_scatter_s                      2720 12.7    9.092   10.003    9.092   10.003
 create_integ_mat                     1  6.0    0.012    0.016    8.956    8.957
 array2fm                             1  7.0    0.000    0.000    7.567    8.066
 mp_sync                             25  8.8    5.272    7.728    5.272    7.728
 pw_poisson_solve                   545 10.5    0.011    0.015    4.923    5.701
 mp_min_d                             1  6.0    2.083    5.433    2.083    5.433
 pw_gather_s                       2722 12.2    4.017    4.732    4.017    4.732
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (4n/4r/9t)", y=232.576150, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (4n/4r/9t)", y=2747.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/02/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                1                     12.
 MP_Allreduce           19                     21.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 200775.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.037    0.068  536.399  536.453
 farming_run                          1  2.0  535.518  535.591  536.268  536.318
 -------------------------------------------------------------------------------


 @@@@@@@@@@ Run number: 2 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%    100.0%      0.0%
 flops   100 x    32 x   143             36608000       0.0%    100.0%      0.0%
 flops    14 x    32 x    32             36700160       0.0%    100.0%      0.0%
 flops    29 x    32 x    32             38010880       0.0%    100.0%      0.0%
 flops   128 x    32 x   143             46858240       0.0%    100.0%      0.0%
 flops   157 x    32 x   143             57474560       0.0%    100.0%      0.0%
 flops   100 x    32 x    32             58982400       0.0%    100.0%      0.0%
 flops   171 x    32 x   143             62599680       0.0%    100.0%      0.0%
 flops   186 x    32 x   143             68090880       0.0%    100.0%      0.0%
 flops   100 x    32 x   142             72704000       0.0%    100.0%      0.0%
 flops   200 x    32 x   143             73216000       0.0%    100.0%      0.0%
 flops   128 x    32 x    32             75497472       0.0%    100.0%      0.0%
 flops   100 x    32 x   157             80384000       0.0%    100.0%      0.0%
 flops   157 x    32 x    32             92602368       0.0%    100.0%      0.0%
 flops   128 x    32 x   142             93061120       0.0%    100.0%      0.0%
 flops   171 x    32 x    32            100859904       0.0%    100.0%      0.0%
 flops   128 x    32 x   157            102891520       0.0%    100.0%      0.0%
 flops   142 x    32 x   143            103966720       0.0%    100.0%      0.0%
 flops   143 x    32 x   143            104698880       0.0%    100.0%      0.0%
 flops   186 x    32 x    32            109707264       0.0%    100.0%      0.0%
 flops   157 x    32 x   142            114145280       0.0%    100.0%      0.0%
 flops   156 x    32 x   143            114216960       0.0%    100.0%      0.0%
 flops   200 x    32 x    32            117964800       0.0%    100.0%      0.0%
 flops   171 x    32 x   142            124323840       0.0%    100.0%      0.0%
 flops   157 x    32 x   157            126202880       0.0%    100.0%      0.0%
 flops   186 x    32 x   142            135229440       0.0%    100.0%      0.0%
 flops   171 x    32 x   157            137456640       0.0%    100.0%      0.0%
 flops   200 x    32 x   142            145408000       0.0%    100.0%      0.0%
 flops    32 x    32 x   143            146432000       0.0%    100.0%      0.0%
 flops   186 x    32 x   157            149514240       0.0%    100.0%      0.0%
 flops   200 x    32 x   157            160768000       0.0%    100.0%      0.0%
 flops   142 x    32 x    32            167510016       0.0%    100.0%      0.0%
 flops   143 x    32 x    32            168689664       0.0%    100.0%      0.0%
 flops   156 x    32 x    32            184025088       0.0%    100.0%      0.0%
 flops   142 x    32 x   142            206479360       0.0%    100.0%      0.0%
 flops   143 x    32 x   142            207933440       0.0%    100.0%      0.0%
 flops   156 x    32 x   142            226836480       0.0%    100.0%      0.0%
 flops   142 x    32 x   157            228290560       0.0%    100.0%      0.0%
 flops   143 x    32 x   157            229898240       0.0%    100.0%      0.0%
 flops   156 x    32 x   157            250798080       0.0%    100.0%      0.0%
 flops    32 x    32 x   142            290816000       0.0%    100.0%      0.0%
 flops    32 x    32 x   157            321536000       0.0%    100.0%      0.0%
 flops    14 x    14 x    32            626196480       0.0%    100.0%      0.0%
 flops    29 x    14 x    32            638582784       0.0%    100.0%      0.0%
 flops    14 x    29 x    32            638582784       0.0%    100.0%      0.0%
 flops    29 x    29 x    32            682057728       0.0%    100.0%      0.0%
 flops    14 x    32 x    14         896799524096       0.0%    100.0%      0.0%
 flops    29 x    32 x    14         928925089792       0.0%    100.0%      0.0%
 flops    14 x    32 x    29         928925089792       0.0%    100.0%      0.0%
 flops    29 x    32 x    29         962100985856       0.0%    100.0%      0.0%
 flops    32 x    32 x    14        1693022420992       0.0%    100.0%      0.0%
 flops    32 x    32 x    29        1753487507456       0.0%    100.0%      0.0%
 flops inhomo. stacks                  1112785920     100.0%      0.0%      0.0%
 flops total                         7.172345E+12       0.0%    100.0%      0.0%
 flops max/rank                    150.710992E+09       0.1%     99.9%      0.0%
 matmuls inhomo. stacks                       980     100.0%      0.0%      0.0%
 matmuls total                          249562189       0.0%    100.0%      0.0%
 number of processed stacks                347432       0.3%     99.7%      0.0%
 average stack size                                     1.0     720.3       0.0
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.205334E+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               53                     12.
 MP_Allreduce         1182                     39.
 MP_Alltoall          1797                 713945.
 MP_ISend             3686                  54897.
 MP_IRecv             3622                  54246.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         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          4192                1987179.
 MP_ISendRecv         1034                 172713.
 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    0.018    0.043  343.574  343.610
 qs_energies                          1  2.0    0.002    0.007  343.357  343.383
 mp2_main                             1  3.0    0.004    0.015  238.704  238.724
 mp2_gpw_main                         1  4.0    0.006    0.044  237.695  237.735
 mp2_ri_gpw_compute_en                1  5.0    0.054    0.067  125.647  140.043
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    2.418    2.530  119.590  119.620
 mp2_ri_gpw_compute_in                1  5.0    0.097    0.107  111.907  117.065
 scf_env_do_scf                       1  3.0    0.000    0.000  104.353  104.364
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  103.463  103.474
 rebuild_ks_matrix                    4  6.0    0.000    0.000  103.461  103.473
 qs_ks_build_kohn_sham_matrix         4  7.0    0.022    0.025  103.461  103.473
 hfx_ks_matrix                        4  8.0    0.001    0.001  103.012  103.025
 integrate_four_center                4  9.0    0.279    0.654  103.011  103.024
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.714    0.810   88.759   93.026
 local_gemm                         172  8.0   88.044   92.223   88.044   92.223
 mp2_ri_gpw_compute_in_loop           1  6.0    0.001    0.002   82.587   87.748
 integrate_four_center_main           4 10.0    0.163    0.565   79.723   82.732
 integrate_four_center_bin          217 11.0   79.560   82.694   79.560   82.694
 init_scf_loop                        1  4.0    0.000    0.000   81.484   81.493
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.180   72.134   76.543
 integrate_v_rspace                  95  8.0    0.309    0.476   53.849   56.932
 grid_integrate_task_list            95  9.0   48.839   50.286   48.839   50.286
 fft_wrap_pw1pw2                   1868 10.4    0.033    0.042   35.971   42.004
 fft_wrap_pw1pw2_100                730 11.4    1.785    2.178   33.282   39.059
 mp2_ri_gpw_compute_en_comm          36  7.0    1.098    1.352   24.103   35.500
 mp_sendrecv_dm3                   3384  8.0   21.187   32.556   21.187   32.556
 get_2c_integrals                     1  6.0    0.017    0.075   29.101   29.221
 compute_2c_integrals                 1  7.0    0.016    0.057   28.253   28.266
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   24.771   28.033
 mp2_eri_2c_integrate_gpw             1  9.0    1.576    1.836   24.769   28.032
 fft3d_s                           1823 12.4   22.186   26.187   22.204   26.205
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   22.868   22.870
 mp_min_d                             2  7.0    5.236   19.754    5.236   19.754
 mp2_ri_get_integ_group_size          1  6.0    0.001    0.025    5.164   19.564
 integrate_four_center_load           4 10.0    0.000    0.000   18.127   18.171
 hfx_load_balance                     1 11.0    0.001    0.001   18.127   18.171
 calc_potential_gpw                 182  9.5    0.002    0.003   14.321   17.786
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001   12.664   15.338
 calculate_wavefunction              91  8.0    2.145    2.452   11.560   14.679
 potential_pw2rs                    186 10.0    0.043    0.046    9.952   13.893
 mp_comm_split_direct                 6  7.2    3.301   12.138    3.301   12.138
 collocate_single_gaussian           91 10.0    0.019    0.024    9.738   11.894
 mp_sum_l                           425  2.2    5.543   10.981    5.543   10.981
 hfx_load_balance_dist                1 12.0    0.000    0.000    5.503   10.905
 ao_to_mo_and_store_B_mult_1         91  7.0    8.857   10.372    8.857   10.372
 mp_sync                             37 10.5    3.811    9.307    3.811    9.307
 hfx_load_balance_count               1 12.0    6.300    9.059    6.300    9.059
 hfx_load_balance_bin                 1 12.0    6.282    9.024    6.282    9.024
 pw_poisson_solve                   186 10.4    0.006    0.008    5.800    7.746
 pw_scatter_s                       910 12.7    5.709    7.284    5.709    7.284
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (4n/12r/3t)", y=237.693830, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (4n/12r/3t)", y=1303.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/03/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          26877100032       0.0%    100.0%      0.0%
 flops   209 x    32 x   209          42582335488       0.0%    100.0%      0.0%
 flops   209 x    32 x   213          43397308416       0.0%    100.0%      0.0%
 flops   213 x    32 x   209          43397308416       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          44168260608       0.0%    100.0%      0.0%
 flops   213 x    32 x   213          44227878912       0.0%    100.0%      0.0%
 flops   209 x    32 x   218          44416024576       0.0%    100.0%      0.0%
 flops   218 x    32 x   209          44416024576       0.0%    100.0%      0.0%
 flops   213 x    32 x   218          45266092032       0.0%    100.0%      0.0%
 flops   218 x    32 x   213          45266092032       0.0%    100.0%      0.0%
 flops    32 x    32 x   209          46131576832       0.0%    100.0%      0.0%
 flops   218 x    32 x   218          46328676352       0.0%    100.0%      0.0%
 flops    32 x    32 x   213          47014477824       0.0%    100.0%      0.0%
 flops    32 x    32 x   218          48118104064       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          53885500416       0.0%    100.0%      0.0%
 flops   209 x    32 x    32          56760467456       0.0%    100.0%      0.0%
 flops   213 x    32 x    32          57846792192       0.0%    100.0%      0.0%
 flops   218 x    32 x    32          59204698112       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          67007283200       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%    100.0%      0.0%
 flops max/rank                     20.325101E+09       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          101210040       0.0%    100.0%      0.0%
 number of processed stacks               3134624       0.0%    100.0%      0.0%
 average stack size                                     0.0      32.3       0.0
 marketing flops                     2.107629E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             179.122176E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                 7242048
 MPI messages size (bytes):
  total size                       355.819487E+09
  min size                           0.000000E+00
  max size                         380.192000E+03
  average size                      49.132441E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             2986104                        0
       128 < size <=     8192             1493448              12234326016
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072             2138400             116785152000
    131072 < size <=  4194304              624096             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               27                     12.
 MP_Allreduce        12193                     16.
 MP_Alltoall          8655                  34121.
 MP_ISend           109684                  25393.
 MP_IRecv           109684                  24883.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62395.
 MP_Allreduce        10330                    309.
 MP_Sync              1482
 MP_Alltoall          2094               25181027.
 MP_SendRecv         34034                   3780.
 MP_ISendRecv        34034                   3780.
 MP_Wait             45572
 MP_comm_split          50
 MP_ISend            23112                  34348.
 MP_IRecv            23112                  34348.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.042   24.229   24.237
 qs_mol_dyn_low                       1  2.0    0.010    0.019   23.922   23.932
 qs_forces                           11  3.9    0.002    0.003   23.194   23.206
 qs_energies                         11  4.9    0.001    0.002   21.838   21.850
 scf_env_do_scf                      11  5.9    0.000    0.001   19.759   19.764
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   17.875   17.880
 velocity_verlet                     10  3.0    0.001    0.002   13.748   13.756
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.016    8.109
 qs_ks_build_kohn_sham_matrix       119  9.3    0.011    0.013    8.016    8.109
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.107    7.193
 sum_up_and_integrate               119 10.3    0.001    0.002    6.338    6.356
 integrate_v_rspace                 119 11.3    0.002    0.003    6.332    6.351
 qs_scf_new_mos                     108  7.5    0.000    0.001    6.225    6.295
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001    6.225    6.294
 dbcsr_multiply_generic            2286 12.5    0.091    0.097    6.013    6.139
 ot_scf_mini                        108  9.5    0.002    0.002    5.896    5.955
 qs_rho_update_rho_low              119  7.7    0.001    0.001    5.861    5.867
 calculate_rho_elec                 119  8.7    0.010    0.011    5.860    5.867
 mp_waitall_1                    294200 16.4    2.496    3.942    2.496    3.942
 multiply_cannon                   2286 13.5    0.172    0.180    3.318    3.910
 ot_mini                            108 10.5    0.001    0.001    3.209    3.275
 multiply_cannon_loop              2286 14.5    0.149    0.163    2.681    3.083
 density_rs2pw                      119  9.7    0.004    0.005    2.888    3.021
 grid_integrate_task_list           119 12.3    2.805    2.980    2.805    2.980
 potential_pw2rs                    119 12.3    0.004    0.004    2.762    2.778
 mp_waitany                        7404 13.9    2.195    2.748    2.195    2.748
 grid_collocate_task_list           119  9.7    2.397    2.576    2.397    2.576
 qs_ot_get_derivative               108 11.5    0.001    0.001    2.491    2.551
 transfer_pw2rs                     487 13.2    0.005    0.005    2.214    2.229
 transfer_rs2pw                     487 10.6    0.005    0.006    1.984    2.131
 multiply_cannon_metrocomm3       27432 15.5    0.073    0.077    0.717    2.051
 fft_wrap_pw1pw2                   1201 11.6    0.008    0.010    1.979    2.046
 make_m2s                          4572 13.5    0.065    0.070    1.787    1.962
 init_scf_loop                       11  6.9    0.000    0.000    1.861    1.863
 qs_ot_get_p                        119 10.4    0.001    0.001    1.646    1.725
 make_images                       4572 14.5    0.134    0.139    1.506    1.679
 mp_alltoall_d11v                  2130 13.8    1.520    1.641    1.520    1.641
 multiply_cannon_multrec          27432 15.5    0.900    1.591    0.907    1.599
 fft_wrap_pw1pw2_140                487 12.2    0.037    0.045    1.445    1.583
 init_scf_run                        11  5.9    0.000    0.001    1.469    1.469
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    1.469    1.469
 fft3d_pb                           487 13.2    0.362    0.503    1.317    1.441
 transfer_rs2pw_50                  119 11.7    0.103    0.117    1.215    1.252
 transfer_pw2rs_50                  119 14.3    0.071    0.083    1.162    1.245
 wfi_extrapolate                     11  7.9    0.001    0.001    1.104    1.104
 mp_alltoall_z22v                  1688 15.5    0.922    1.029    0.922    1.029
 multiply_cannon_metrocomm1       27432 15.5    0.077    0.082    0.567    1.023
 prepare_preconditioner              11  7.9    0.000    0.000    0.953    0.961
 make_preconditioner                 11  8.9    0.000    0.000    0.953    0.961
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.953    0.961
 qs_ot_p2m_diag                      50 11.0    0.003    0.006    0.922    0.929
 make_images_data                  4572 15.5    0.051    0.059    0.681    0.928
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    0.872    0.904
 make_full_inverse_cholesky          11  9.9    0.000    0.000    0.876    0.896
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    0.840    0.870
 hybrid_alltoall_any               4725 16.4    0.049    0.109    0.555    0.852
 mp_sum_l                         11298 13.2    0.495    0.850    0.495    0.850
 rs_gather_matrices                 119 12.3    0.041    0.055    0.712    0.831
 cp_dbcsr_syevd                      50 12.0    0.005    0.006    0.788    0.790
 mp_allgather_i34                  2286 14.5    0.325    0.750    0.325    0.750
 make_images_sizes                 4572 15.5    0.005    0.005    0.489    0.721
 transfer_pw2rs_140                 130 13.9    0.230    0.264    0.660    0.719
 mp_alltoall_i44                   4572 16.5    0.484    0.716    0.484    0.716
 ot_diis_step                       108 11.5    0.006    0.006    0.702    0.702
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    0.590    0.671
 apply_single                       119 13.6    0.000    0.000    0.589    0.670
 transfer_rs2pw_140                 130 11.5    0.158    0.197    0.513    0.639
 fft3d_ps                           714 14.0    0.045    0.085    0.506    0.593
 rs_scatter_matrices                130  9.7    0.028    0.036    0.583    0.590
 mp_sum_d                          4139 12.0    0.355    0.563    0.355    0.563
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.541    0.541
 cp_fm_redistribute_end              50 14.0    0.261    0.507    0.266    0.511
 dbcsr_complete_redistribute        329 12.2    0.043    0.061    0.465    0.496
 cp_fm_diag_elpa_base                50 14.0    0.240    0.482    0.243    0.488
 mp_sum_dm                          438  4.9    0.476    0.487    0.476    0.487
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(4n/36r/1t)", y=24.237000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(4n/36r/1t)", y=170.454545, yerr=0.782030
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/04/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops   142 x    32 x   213           3685656576       0.0%    100.0%      0.0%
 flops   142 x    32 x   218           3772174336       0.0%    100.0%      0.0%
 flops   182 x    32 x   213           4723869696       0.0%    100.0%      0.0%
 flops   182 x    32 x   218           4834758656       0.0%    100.0%      0.0%
 flops   187 x    32 x   213           4853646336       0.0%    100.0%      0.0%
 flops   191 x    32 x   213           4957467648       0.0%    100.0%      0.0%
 flops   187 x    32 x   218           4967581696       0.0%    100.0%      0.0%
 flops   191 x    32 x   218           5073840128       0.0%    100.0%      0.0%
 flops   196 x    32 x   213           5087244288       0.0%    100.0%      0.0%
 flops   196 x    32 x   218           5206663168       0.0%    100.0%      0.0%
 flops   209 x    32 x   213           5424663552       0.0%    100.0%      0.0%
 flops   209 x    32 x   218           5552003072       0.0%    100.0%      0.0%
 flops   218 x    32 x   213           5658261504       0.0%    100.0%      0.0%
 flops   218 x    32 x   218           5791084544       0.0%    100.0%      0.0%
 flops   240 x    32 x   213           6229278720       0.0%    100.0%      0.0%
 flops   240 x    32 x   218           6375505920       0.0%    100.0%      0.0%
 flops   249 x    32 x   213           6462876672       0.0%    100.0%      0.0%
 flops   249 x    32 x   218           6614587392       0.0%    100.0%      0.0%
 flops   284 x    32 x   213           7371313152       0.0%    100.0%      0.0%
 flops   284 x    32 x   218           7544348672       0.0%    100.0%      0.0%
 flops   142 x    32 x    32           9641132032       0.0%    100.0%      0.0%
 flops   142 x    32 x   209          10849327104       0.0%    100.0%      0.0%
 flops   231 x    32 x   213          11991361536       0.0%    100.0%      0.0%
 flops   231 x    32 x   218          12272848896       0.0%    100.0%      0.0%
 flops   182 x    32 x    32          12356943872       0.0%    100.0%      0.0%
 flops   187 x    32 x    32          12696420352       0.0%    100.0%      0.0%
 flops   191 x    32 x    32          12968001536       0.0%    100.0%      0.0%
 flops   196 x    32 x    32          13307478016       0.0%    100.0%      0.0%
 flops   182 x    32 x   209          13905475584       0.0%    100.0%      0.0%
 flops   209 x    32 x    32          14190116864       0.0%    100.0%      0.0%
 flops   187 x    32 x   209          14287494144       0.0%    100.0%      0.0%
 flops   191 x    32 x   209          14593108992       0.0%    100.0%      0.0%
 flops   218 x    32 x    32          14801174528       0.0%    100.0%      0.0%
 flops   196 x    32 x   209          14975127552       0.0%    100.0%      0.0%
 flops   209 x    32 x   209          15968375808       0.0%    100.0%      0.0%
 flops   240 x    32 x    32          16294871040       0.0%    100.0%      0.0%
 flops   218 x    32 x   209          16656009216       0.0%    100.0%      0.0%
 flops   249 x    32 x    32          16905928704       0.0%    100.0%      0.0%
 flops   240 x    32 x   209          18336890880       0.0%    100.0%      0.0%
 flops   249 x    32 x   209          19024524288       0.0%    100.0%      0.0%
 flops   284 x    32 x    32          19282264064       0.0%    100.0%      0.0%
 flops   284 x    32 x   209          21698654208       0.0%    100.0%      0.0%
 flops    32 x    32 x   213          23507238912       0.0%    100.0%      0.0%
 flops    32 x    32 x   218          24059052032       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          26877100032       0.0%    100.0%      0.0%
 flops   231 x    32 x    32          31367626752       0.0%    100.0%      0.0%
 flops   231 x    32 x   209          35298514944       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          44168260608       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          53885500416       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          67007283200       0.0%    100.0%      0.0%
 flops    32 x    32 x   209          69197365248       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                103113707520     100.0%      0.0%      0.0%
 flops total                         1.890248E+12       5.5%     94.5%      0.0%
 flops max/rank                     40.294274E+09       6.1%     93.9%      0.0%
 matmuls inhomo. stacks                     76736     100.0%      0.0%      0.0%
 matmuls total                          101210040       0.1%     99.9%      0.0%
 number of processed stacks               3136704       2.4%     97.6%      0.0%
 average stack size                                     1.0      33.1       0.0
 marketing flops                     2.107629E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             203.223040E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 3456432
 MPI messages size (bytes):
  total size                       321.940816E+09
  min size                           0.000000E+00
  max size                         765.456000E+03
  average size                      93.142531E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1163952                        0
       128 < size <=     8192              704472               5771034624
      8192 < size <=    32768              140976               2309750784
     32768 < size <=   131072             1134984              87058022400
    131072 < size <=  4194304              312048             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62487.
 MP_Allreduce        10328                    308.
 MP_Sync                54
 MP_Alltoall          2082                 803417.
 MP_SendRecv         16898                   6600.
 MP_ISendRecv        16898                   6600.
 MP_Wait             35258
 MP_comm_split          50
 MP_ISend            15892                  63460.
 MP_IRecv            15892                  63460.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.041   32.858   32.859
 qs_mol_dyn_low                       1  2.0    0.007    0.016   32.587   32.597
 qs_forces                           11  3.9    0.003    0.003   32.489   32.508
 qs_energies                         11  4.9    0.001    0.001   30.492   30.513
 scf_env_do_scf                      11  5.9    0.001    0.004   27.571   27.572
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.035   24.734   24.742
 velocity_verlet                     10  3.0    0.002    0.005   19.036   19.038
 rebuild_ks_matrix                  119  8.3    0.001    0.001   10.406   10.493
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.017   10.406   10.493
 qs_ks_update_qs_env                119  7.6    0.001    0.001    9.225    9.305
 qs_scf_new_mos                     108  7.5    0.001    0.001    9.166    9.279
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001    9.165    9.278
 dbcsr_multiply_generic            2286 12.5    0.129    0.192    8.775    8.862
 ot_scf_mini                        108  9.5    0.003    0.003    8.668    8.749
 sum_up_and_integrate               119 10.3    0.001    0.002    8.102    8.111
 qs_rho_update_rho_low              119  7.7    0.001    0.001    8.098    8.107
 calculate_rho_elec                 119  8.7    0.018    0.022    8.098    8.107
 integrate_v_rspace                 119 11.3    0.003    0.004    8.088    8.097
 multiply_cannon                   2286 13.5    0.229    0.266    4.807    5.269
 grid_collocate_task_list           119  9.7    4.656    4.870    4.656    4.870
 ot_mini                            108 10.5    0.001    0.001    4.767    4.862
 grid_integrate_task_list           119 12.3    4.603    4.785    4.603    4.785
 mp_waitall_1                    220534 16.5    2.534    4.391    2.534    4.391
 multiply_cannon_loop              2286 14.5    0.215    0.309    3.908    4.226
 qs_ot_get_derivative               108 11.5    0.001    0.001    3.644    3.729
 density_rs2pw                      119  9.7    0.006    0.009    2.851    3.050
 multiply_cannon_metrocomm3       27432 15.5    0.091    0.191    1.246    2.901
 init_scf_loop                       11  6.9    0.000    0.000    2.810    2.818
 make_m2s                          4572 13.5    0.088    0.115    2.629    2.784
 multiply_cannon_multrec          27432 15.5    1.728    2.754    1.741    2.766
 potential_pw2rs                    119 12.3    0.008    0.011    2.679    2.693
 qs_ot_get_p                        119 10.4    0.001    0.001    2.363    2.511
 fft_wrap_pw1pw2                   1201 11.6    0.016    0.018    2.316    2.354
 make_images                       4572 14.5    0.221    0.286    2.154    2.295
 mp_waitany                       15892 13.8    1.840    2.268    1.840    2.268
 transfer_pw2rs                     487 13.2    0.006    0.007    2.037    2.054
 init_scf_run                        11  5.9    0.000    0.008    1.991    1.992
 scf_env_initial_rho_setup           11  6.9    0.000    0.005    1.991    1.991
 transfer_rs2pw                     487 10.6    0.007    0.009    1.743    1.966
 fft3d_ps                          1201 13.6    0.624    0.709    1.912    1.949
 mp_alltoall_d11v                  2130 13.8    1.727    1.924    1.727    1.924
 fft_wrap_pw1pw2_140                487 12.2    0.093    0.106    1.873    1.918
 prepare_preconditioner              11  7.9    0.000    0.000    1.558    1.574
 make_preconditioner                 11  8.9    0.000    0.000    1.558    1.574
 wfi_extrapolate                     11  7.9    0.001    0.001    1.544    1.544
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.395    1.435
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.255    1.296
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.248    1.294
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.270    1.278
 qs_ot_p2m_diag                      50 11.0    0.006    0.014    1.208    1.223
 mp_alltoall_z22v                  1201 15.6    1.040    1.184    1.040    1.184
 mp_sum_l                         11298 13.2    0.710    1.128    0.710    1.128
 ot_diis_step                       108 11.5    0.012    0.014    1.107    1.108
 make_images_data                  4572 15.5    0.064    0.092    0.874    1.080
 transfer_pw2rs_50                  119 14.3    0.097    0.111    0.869    1.042
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    0.986    1.039
 apply_single                       119 13.6    0.000    0.001    0.986    1.038
 hybrid_alltoall_any               4725 16.4    0.064    0.124    0.769    1.032
 transfer_rs2pw_140                 130 11.5    0.207    0.239    0.794    1.017
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    0.995    0.996
 transfer_pw2rs_140                 130 13.9    0.293    0.362    0.896    0.975
 make_images_sizes                 4572 15.5    0.006    0.014    0.672    0.965
 rs_gather_matrices                 119 12.3    0.063    0.071    0.751    0.961
 mp_alltoall_i44                   4572 16.5    0.666    0.960    0.666    0.960
 mp_sum_d                          4139 12.0    0.434    0.808    0.434    0.808
 dbcsr_complete_redistribute        329 12.2    0.075    0.101    0.731    0.804
 mp_allgather_i34                  2286 14.5    0.417    0.770    0.417    0.770
 yz_to_x                            368 14.5    0.054    0.076    0.663    0.759
 transfer_rs2pw_50                  119 11.7    0.128    0.139    0.724    0.750
 multiply_cannon_metrocomm4       25146 15.5    0.088    0.185    0.321    0.739
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.706    0.725
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.603    0.698
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.692    0.693
 cp_fm_redistribute_end              50 14.0    0.339    0.662    0.344    0.666
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(4n/18r/2t)", y=32.859000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(4n/18r/2t)", y=193.727273, yerr=0.616575
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/05/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops   142 x    32 x   200           3460710400       0.0%    100.0%      0.0%
 flops   164 x    32 x   200           3996876800       0.0%    100.0%      0.0%
 flops   209 x    32 x   200           5093580800       0.0%    100.0%      0.0%
 flops   213 x    32 x   200           5191065600       0.0%    100.0%      0.0%
 flops    64 x    32 x   200           5518131200       0.0%    100.0%      0.0%
 flops   231 x    32 x   200           5629747200       0.0%    100.0%      0.0%
 flops   262 x    32 x   200           6385254400       0.0%    100.0%      0.0%
 flops    64 x    32 x    32           6719275008       0.0%    100.0%      0.0%
 flops   293 x    32 x   200           7140761600       0.0%    100.0%      0.0%
 flops   142 x    32 x   209           7232884736       0.0%    100.0%      0.0%
 flops   142 x    32 x   222           7682777088       0.0%    100.0%      0.0%
 flops   164 x    32 x   209           8353472512       0.0%    100.0%      0.0%
 flops   164 x    32 x   222           8873066496       0.0%    100.0%      0.0%
 flops   196 x    32 x   200           9553510400       0.0%    100.0%      0.0%
 flops   142 x    32 x    32           9641132032       0.0%    100.0%      0.0%
 flops   209 x    32 x   209          10645583872       0.0%    100.0%      0.0%
 flops   213 x    32 x   209          10849327104       0.0%    100.0%      0.0%
 flops   164 x    32 x    32          11134828544       0.0%    100.0%      0.0%
 flops   209 x    32 x   222          11307749376       0.0%    100.0%      0.0%
 flops   213 x    32 x   222          11524165632       0.0%    100.0%      0.0%
 flops    64 x    32 x   209          11532894208       0.0%    100.0%      0.0%
 flops   231 x    32 x   209          11766171648       0.0%    100.0%      0.0%
 flops    64 x    32 x   222          12250251264       0.0%    100.0%      0.0%
 flops   231 x    32 x   222          12498038784       0.0%    100.0%      0.0%
 flops   262 x    32 x   209          13345181696       0.0%    100.0%      0.0%
 flops   262 x    32 x   222          14175264768       0.0%    100.0%      0.0%
 flops   209 x    32 x    32          14190116864       0.0%    100.0%      0.0%
 flops   213 x    32 x    32          14461698048       0.0%    100.0%      0.0%
 flops   293 x    32 x   209          14924191744       0.0%    100.0%      0.0%
 flops   231 x    32 x    32          15683813376       0.0%    100.0%      0.0%
 flops   293 x    32 x   222          15852490752       0.0%    100.0%      0.0%
 flops   218 x    32 x   200          15938764800       0.0%    100.0%      0.0%
 flops    32 x    32 x   200          16554393600       0.0%    100.0%      0.0%
 flops   262 x    32 x    32          17788567552       0.0%    100.0%      0.0%
 flops   293 x    32 x    32          19893321728       0.0%    100.0%      0.0%
 flops   196 x    32 x   209          19966836736       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          20157825024       0.0%    100.0%      0.0%
 flops   196 x    32 x   222          21208793088       0.0%    100.0%      0.0%
 flops   196 x    32 x    32          26614956032       0.0%    100.0%      0.0%
 flops   218 x    32 x   209          33312018432       0.0%    100.0%      0.0%
 flops    32 x    32 x   209          34598682624       0.0%    100.0%      0.0%
 flops   218 x    32 x   222          35384057856       0.0%    100.0%      0.0%
 flops    32 x    32 x   222          36750753792       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          44168260608       0.0%    100.0%      0.0%
 flops   218 x    32 x    32          44403523584       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          53885500416       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          67007283200       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                105981222912     100.0%      0.0%      0.0%
 flops total                         1.894805E+12       5.6%     94.4%      0.0%
 flops max/rank                     58.021006E+09       6.4%     93.6%      0.0%
 matmuls inhomo. stacks                     70000     100.0%      0.0%      0.0%
 matmuls total                          101118360       0.1%     99.9%      0.0%
 number of processed stacks               3045024       2.3%     97.7%      0.0%
 average stack size                                     1.0      34.0       0.0
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             220.721152E+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                1624918.
 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    0.017    0.037   31.845   31.847
 qs_mol_dyn_low                       1  2.0    0.012    0.026   31.549   31.560
 qs_forces                           11  3.9    0.004    0.008   31.414   31.442
 qs_energies                         11  4.9    0.001    0.001   29.736   29.767
 scf_env_do_scf                      11  5.9    0.001    0.001   26.797   26.799
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   23.858   23.860
 velocity_verlet                     10  3.0    0.001    0.002   18.083   18.086
 qs_scf_new_mos                     108  7.5    0.001    0.001   10.662   10.742
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   10.661   10.741
 dbcsr_multiply_generic            2286 12.5    0.132    0.190   10.155   10.428
 ot_scf_mini                        108  9.5    0.003    0.003   10.135   10.219
 rebuild_ks_matrix                  119  8.3    0.001    0.001    8.783    8.922
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.016    8.783    8.921
 qs_ks_update_qs_env                119  7.6    0.001    0.002    7.802    7.927
 qs_rho_update_rho_low              119  7.7    0.001    0.001    6.872    6.881
 calculate_rho_elec                 119  8.7    0.026    0.031    6.871    6.880
 sum_up_and_integrate               119 10.3    0.001    0.002    6.389    6.414
 integrate_v_rspace                 119 11.3    0.003    0.003    6.378    6.403
 multiply_cannon                   2286 13.5    0.225    0.265    5.387    6.130
 ot_mini                            108 10.5    0.001    0.001    5.658    5.765
 mp_waitall_1                    200699 16.5    2.706    5.131    2.706    5.131
 multiply_cannon_loop              2286 14.5    0.227    0.344    4.467    5.100
 grid_collocate_task_list           119  9.7    4.201    4.663    4.201    4.663
 qs_ot_get_derivative               108 11.5    0.001    0.002    4.224    4.313
 grid_integrate_task_list           119 12.3    3.907    4.120    3.907    4.120
 multiply_cannon_metrocomm3       27432 15.5    0.093    0.201    1.634    3.984
 multiply_cannon_multrec          27432 15.5    1.846    3.611    1.859    3.624
 make_m2s                          4572 13.5    0.089    0.124    3.024    3.178
 density_rs2pw                      119  9.7    0.005    0.008    2.375    3.160
 init_scf_loop                       11  6.9    0.000    0.000    2.915    2.917
 qs_ot_get_p                        119 10.4    0.001    0.001    2.716    2.828
 make_images                       4572 14.5    0.232    0.290    2.444    2.672
 transfer_rs2pw                     487 10.6    0.005    0.007    1.480    2.360
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.014    2.142    2.199
 potential_pw2rs                    119 12.3    0.007    0.011    1.969    1.994
 fft3d_ps                          1201 13.6    0.557    0.660    1.849    1.983
 init_scf_run                        11  5.9    0.000    0.001    1.917    1.918
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    1.917    1.918
 mp_waitany                        5720 13.7    0.977    1.859    0.977    1.859
 prepare_preconditioner              11  7.9    0.000    0.000    1.829    1.838
 make_preconditioner                 11  8.9    0.000    0.000    1.829    1.838
 fft_wrap_pw1pw2_140                487 12.2    0.061    0.075    1.759    1.818
 transfer_rs2pw_140                 130 11.5    0.151    0.176    0.919    1.796
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.684    1.724
 mp_sum_l                         11298 13.2    1.089    1.647    1.089    1.647
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.496    1.541
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.433    1.476
 wfi_extrapolate                     11  7.9    0.001    0.001    1.438    1.438
 ot_diis_step                       108 11.5    0.014    0.016    1.391    1.393
 transfer_pw2rs                     487 13.2    0.004    0.005    1.370    1.381
 qs_ot_p2m_diag                      50 11.0    0.008    0.014    1.354    1.375
 make_images_sizes                 4572 15.5    0.006    0.014    0.938    1.345
 mp_alltoall_z22v                  1201 15.6    1.073    1.342    1.073    1.342
 mp_alltoall_d11v                  2130 13.8    1.047    1.340    1.047    1.340
 mp_alltoall_i44                   4572 16.5    0.932    1.339    0.932    1.339
 apply_preconditioner_dbcsr         119 12.6    0.000    0.001    1.149    1.294
 apply_single                       119 13.6    0.000    0.001    1.149    1.293
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.117    1.119
 make_images_data                  4572 15.5    0.063    0.109    0.859    1.069
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.052    1.066
 mp_sum_d                          4139 12.0    0.634    1.037    0.634    1.037
 multiply_cannon_metrocomm4       25146 15.5    0.088    0.195    0.466    0.960
 hybrid_alltoall_any               4725 16.4    0.065    0.124    0.730    0.950
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.842    0.842
 qs_energies_init_hamiltonians       11  5.9    0.021    0.043    0.809    0.837
 mp_irecv_dv                      59094 16.3    0.341    0.831    0.341    0.831
 cp_fm_redistribute_end              50 14.0    0.413    0.813    0.417    0.816
 cp_fm_diag_elpa_base                50 14.0    0.353    0.742    0.395    0.795
 dbcsr_complete_redistribute        329 12.2    0.115    0.165    0.712    0.780
 cp_fm_cholesky_invert               11 10.9    0.760    0.771    0.760    0.771
 rs_gather_matrices                 119 12.3    0.037    0.044    0.476    0.771
 yz_to_x                            368 14.5    0.039    0.048    0.611    0.754
 qs_ot_get_orbitals                 108 10.5    0.001    0.001    0.715    0.736
 mp_allgather_i34                  2286 14.5    0.410    0.709    0.410    0.709
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    0.675    0.681
 transfer_pw2rs_140                 130 13.9    0.147    0.169    0.609    0.674
 transfer_pw2rs_50                  119 14.3    0.352    0.396    0.588    0.666
 dbcsr_make_images_dense           3978 14.8    0.057    0.088    0.392    0.648
 x_to_yz                            357 14.4    0.048    0.061    0.530    0.640
 calculate_dm_sparse                119  9.5    0.000    0.001    0.603    0.639
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(4n/12r/3t)", y=31.847000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(4n/12r/3t)", y=210.636364, yerr=0.481046
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/06/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    80 x    32 x    32           1357905920       0.0%    100.0%      0.0%
 flops    80 x    32 x    64           1357905920       0.0%    100.0%      0.0%
 flops    80 x    64 x    32           1357905920       0.0%    100.0%      0.0%
 flops    80 x    64 x    64           1357905920       0.0%    100.0%      0.0%
 flops    89 x    32 x    32           1510670336       0.0%    100.0%      0.0%
 flops    89 x    32 x    64           1510670336       0.0%    100.0%      0.0%
 flops    89 x    64 x    32           1510670336       0.0%    100.0%      0.0%
 flops    89 x    64 x    64           1510670336       0.0%    100.0%      0.0%
 flops    64 x    64 x    64           1679818752       0.0%    100.0%      0.0%
 flops    64 x    64 x    32           1679818752       0.0%    100.0%      0.0%
 flops    64 x    32 x    32           1679818752       0.0%    100.0%      0.0%
 flops    64 x    32 x    64           1679818752       0.0%    100.0%      0.0%
 flops    80 x    32 x   422           2056929280       0.0%    100.0%      0.0%
 flops    80 x    64 x   422           2056929280       0.0%    100.0%      0.0%
 flops    80 x    32 x   427           2081300480       0.0%    100.0%      0.0%
 flops    80 x    64 x   427           2081300480       0.0%    100.0%      0.0%
 flops    80 x    32 x   431           2100797440       0.0%    100.0%      0.0%
 flops    80 x    64 x   431           2100797440       0.0%    100.0%      0.0%
 flops    89 x    32 x   422           2288333824       0.0%    100.0%      0.0%
 flops    89 x    64 x   422           2288333824       0.0%    100.0%      0.0%
 flops    89 x    32 x   427           2315446784       0.0%    100.0%      0.0%
 flops    89 x    64 x   427           2315446784       0.0%    100.0%      0.0%
 flops    89 x    32 x   431           2337137152       0.0%    100.0%      0.0%
 flops    89 x    64 x   431           2337137152       0.0%    100.0%      0.0%
 flops    71 x    64 x    64           3615424512       0.0%    100.0%      0.0%
 flops    71 x    64 x    32           3615424512       0.0%    100.0%      0.0%
 flops    71 x    32 x    32           3615424512       0.0%    100.0%      0.0%
 flops    71 x    32 x    64           3615424512       0.0%    100.0%      0.0%
 flops    32 x    32 x    32           5039456256       0.0%    100.0%      0.0%
 flops    32 x    32 x    64           5039456256       0.0%    100.0%      0.0%
 flops    32 x    64 x    64           5039456256       0.0%    100.0%      0.0%
 flops    32 x    64 x    32           5039456256       0.0%    100.0%      0.0%
 flops    71 x    64 x   422           5476574208       0.0%    100.0%      0.0%
 flops    71 x    32 x   422           5476574208       0.0%    100.0%      0.0%
 flops    71 x    64 x   427           5541462528       0.0%    100.0%      0.0%
 flops    71 x    32 x   427           5541462528       0.0%    100.0%      0.0%
 flops    71 x    64 x   431           5593373184       0.0%    100.0%      0.0%
 flops    71 x    32 x   431           5593373184       0.0%    100.0%      0.0%
 flops    64 x    64 x   422           5821628416       0.0%    100.0%      0.0%
 flops    64 x    32 x   422           5821628416       0.0%    100.0%      0.0%
 flops    64 x    64 x   427           5890605056       0.0%    100.0%      0.0%
 flops    64 x    32 x   427           5890605056       0.0%    100.0%      0.0%
 flops    64 x    64 x   431           5945786368       0.0%    100.0%      0.0%
 flops    64 x    32 x   431           5945786368       0.0%    100.0%      0.0%
 flops   111 x    64 x    64           9420472320       0.0%    100.0%      0.0%
 flops   111 x    64 x    32           9420472320       0.0%    100.0%      0.0%
 flops   111 x    32 x    32           9420472320       0.0%    100.0%      0.0%
 flops   111 x    32 x    64           9420472320       0.0%    100.0%      0.0%
 flops    98 x    64 x    64           9980608512       0.0%    100.0%      0.0%
 flops    98 x    64 x    32           9980608512       0.0%    100.0%      0.0%
 flops    98 x    32 x    32           9980608512       0.0%    100.0%      0.0%
 flops    98 x    32 x    64           9980608512       0.0%    100.0%      0.0%
 flops   120 x    32 x    32          10184294400       0.0%    100.0%      0.0%
 flops   120 x    32 x    64          10184294400       0.0%    100.0%      0.0%
 flops   120 x    64 x    64          10184294400       0.0%    100.0%      0.0%
 flops   120 x    64 x    32          10184294400       0.0%    100.0%      0.0%
 flops   111 x    64 x   422          14269946880       0.0%    100.0%      0.0%
 flops   111 x    32 x   422          14269946880       0.0%    100.0%      0.0%
 flops   111 x    64 x   427          14439022080       0.0%    100.0%      0.0%
 flops   111 x    32 x   427          14439022080       0.0%    100.0%      0.0%
 flops   111 x    64 x   431          14574282240       0.0%    100.0%      0.0%
 flops   111 x    32 x   431          14574282240       0.0%    100.0%      0.0%
 flops    98 x    64 x   422          15118430208       0.0%    100.0%      0.0%
 flops    98 x    32 x   422          15118430208       0.0%    100.0%      0.0%
 flops    98 x    64 x   427          15297558528       0.0%    100.0%      0.0%
 flops    98 x    32 x   427          15297558528       0.0%    100.0%      0.0%
 flops   120 x    32 x   422          15426969600       0.0%    100.0%      0.0%
 flops   120 x    64 x   422          15426969600       0.0%    100.0%      0.0%
 flops    98 x    64 x   431          15440861184       0.0%    100.0%      0.0%
 flops    98 x    32 x   431          15440861184       0.0%    100.0%      0.0%
 flops   120 x    32 x   427          15609753600       0.0%    100.0%      0.0%
 flops   120 x    64 x   427          15609753600       0.0%    100.0%      0.0%
 flops   120 x    32 x   431          15755980800       0.0%    100.0%      0.0%
 flops   120 x    64 x   431          15755980800       0.0%    100.0%      0.0%
 flops    32 x    32 x   422          17464885248       0.0%    100.0%      0.0%
 flops    32 x    64 x   422          17464885248       0.0%    100.0%      0.0%
 flops    32 x    32 x   427          17671815168       0.0%    100.0%      0.0%
 flops    32 x    64 x   427          17671815168       0.0%    100.0%      0.0%
 flops    32 x    32 x   431          17837359104       0.0%    100.0%      0.0%
 flops    32 x    64 x   431          17837359104       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          22084130304       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          22084130304       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          26917862400       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          26917862400       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          26942750208       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          26942750208       0.0%    100.0%      0.0%
 flops    22 x    22 x    64          33503641600       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          33503641600       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                112840197120     100.0%      0.0%      0.0%
 flops total                         1.896345E+12       6.0%     94.0%      0.0%
 flops max/rank                     83.755100E+09      11.7%     88.3%      0.0%
 matmuls inhomo. stacks                     68796     100.0%      0.0%      0.0%
 matmuls total                           96003990       0.1%     99.9%      0.0%
 number of processed stacks               2257260       3.0%     97.0%      0.0%
 average stack size                                     1.0      43.8       0.0
 marketing flops                     2.107629E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             234.143744E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  822960
 MPI messages size (bytes):
  total size                       161.737343E+09
  min size                           0.000000E+00
  max size                           1.486088E+06
  average size                     196.531234E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                5610                        0
       128 < size <=     8192              169820               1391165440
      8192 < size <=    32768              212110               4169891840
     32768 < size <=   131072              243000              26542080000
    131072 < size <=  4194304              192420             129634037440
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               95                     12.
 MP_Allreduce        12329                     16.
 MP_Alltoall          8655                  36603.
 MP_ISend            54820                  93714.
 MP_IRecv            54820                  91356.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62471.
 MP_Allreduce        10327                    343.
 MP_Sync                54
 MP_Alltoall          1843                 594863.
 MP_SendRecv          8330                  18700.
 MP_ISendRecv         8330                  18700.
 MP_Wait             31172
 MP_comm_split          50
 MP_ISend            20872                  59666.
 MP_IRecv            20872                  59666.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.037   31.096   31.096
 qs_mol_dyn_low                       1  2.0    0.004    0.004   30.853   30.863
 qs_forces                           11  3.9    0.002    0.003   30.728   30.733
 qs_energies                         11  4.9    0.001    0.002   28.778   28.783
 scf_env_do_scf                      11  5.9    0.001    0.003   26.051   26.052
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.028   23.417   23.418
 velocity_verlet                     10  3.0    0.001    0.001   17.874   17.876
 rebuild_ks_matrix                  119  8.3    0.001    0.001    9.328    9.506
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.017    9.327    9.506
 qs_scf_new_mos                     108  7.5    0.001    0.001    9.239    9.353
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001    9.238    9.353
 ot_scf_mini                        108  9.5    0.003    0.003    8.776    8.890
 dbcsr_multiply_generic            2286 12.5    0.125    0.172    8.396    8.727
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.281    8.442
 qs_rho_update_rho_low              119  7.7    0.001    0.001    7.423    7.429
 calculate_rho_elec                 119  8.7    0.035    0.040    7.423    7.429
 sum_up_and_integrate               119 10.3    0.001    0.003    7.051    7.058
 integrate_v_rspace                 119 11.3    0.003    0.003    7.039    7.046
 multiply_cannon                   2286 13.5    0.209    0.247    4.159    5.380
 grid_collocate_task_list           119  9.7    4.994    5.204    4.994    5.204
 grid_integrate_task_list           119 12.3    4.752    4.943    4.752    4.943
 ot_mini                            108 10.5    0.001    0.001    4.756    4.869
 multiply_cannon_loop              2286 14.5    0.127    0.185    3.349    4.306
 qs_ot_get_derivative               108 11.5    0.001    0.001    3.544    3.659
 multiply_cannon_multrec          13716 15.5    2.023    3.286    2.036    3.299
 qs_ot_get_p                        119 10.4    0.001    0.001    2.611    2.763
 make_m2s                          4572 13.5    0.075    0.100    2.566    2.671
 init_scf_loop                       11  6.9    0.000    0.000    2.605    2.607
 mp_waitall_1                    156604 16.6    1.659    2.408    1.659    2.408
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.018    2.197    2.211
 make_images                       4572 14.5    0.253    0.304    2.080    2.176
 density_rs2pw                      119  9.7    0.005    0.008    2.002    2.162
 fft_wrap_pw1pw2_140                487 12.2    0.103    0.111    1.803    1.823
 fft3d_ps                          1201 13.6    0.649    0.687    1.777    1.795
 potential_pw2rs                    119 12.3    0.009    0.014    1.714    1.722
 init_scf_run                        11  5.9    0.000    0.006    1.680    1.680
 scf_env_initial_rho_setup           11  6.9    0.000    0.004    1.679    1.680
 prepare_preconditioner              11  7.9    0.000    0.000    1.500    1.507
 make_preconditioner                 11  8.9    0.000    0.000    1.500    1.507
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.383    1.406
 mp_alltoall_d11v                  2130 13.8    1.243    1.397    1.243    1.397
 wfi_extrapolate                     11  7.9    0.001    0.001    1.388    1.388
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.263    1.325
 mp_sum_l                         11298 13.2    0.965    1.324    0.965    1.324
 qs_ot_p2m_diag                      50 11.0    0.010    0.023    1.299    1.315
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.200    1.253
 ot_diis_step                       108 11.5    0.014    0.016    1.187    1.188
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.157    1.174
 transfer_rs2pw                     487 10.6    0.006    0.007    0.987    1.138
 multiply_cannon_metrocomm3       13716 15.5    0.044    0.092    0.479    1.112
 transfer_pw2rs                     487 13.2    0.005    0.006    1.096    1.104
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.100    1.101
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    0.937    1.062
 apply_single                       119 13.6    0.000    0.001    0.936    1.062
 mp_alltoall_z22v                  1201 15.6    0.973    1.048    0.973    1.048
 mp_waitany                       20872 13.8    0.844    1.036    0.844    1.036
 make_images_data                  4572 15.5    0.061    0.102    0.886    1.036
 hybrid_alltoall_any               4725 16.4    0.071    0.196    0.747    0.954
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.854    0.858
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.812    0.812
 cp_fm_redistribute_end              50 14.0    0.397    0.784    0.401    0.786
 cp_fm_diag_elpa_base                50 14.0    0.360    0.731    0.383    0.768
 mp_allgather_i34                  2286 14.5    0.342    0.764    0.342    0.764
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.688    0.754
 transfer_rs2pw_140                 130 11.5    0.143    0.161    0.595    0.751
 make_images_sizes                 4572 15.5    0.006    0.014    0.604    0.712
 dbcsr_complete_redistribute        329 12.2    0.109    0.127    0.673    0.709
 mp_alltoall_i44                   4572 16.5    0.597    0.706    0.597    0.706
 rs_gather_matrices                 119 12.3    0.054    0.061    0.535    0.684
 transfer_pw2rs_140                 130 13.9    0.186    0.208    0.637    0.683
 cp_fm_cholesky_invert               11 10.9    0.664    0.671    0.664    0.671
 multiply_cannon_metrocomm1       13716 15.5    0.048    0.095    0.370    0.649
 mp_sum_d                          4139 12.0    0.482    0.642    0.482    0.642
 arnoldi_extremal                   119 11.4    0.002    0.003    0.604    0.641
 arnoldi_normal_ev                  119 12.4    0.002    0.004    0.602    0.639
 calculate_dm_sparse                119  9.5    0.001    0.001    0.536    0.624
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(4n/9r/4t)", y=31.096000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(4n/9r/4t)", y=223.545455, yerr=0.782030
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/07/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    40 x    32 x   200            487424000       0.0%    100.0%      0.0%
 flops    40 x    64 x   200            487424000       0.0%    100.0%      0.0%
 flops    62 x    32 x   200            755507200       0.0%    100.0%      0.0%
 flops    62 x    64 x   200            755507200       0.0%    100.0%      0.0%
 flops    76 x    64 x   200            926105600       0.0%    100.0%      0.0%
 flops    76 x    32 x   200            926105600       0.0%    100.0%      0.0%
 flops    40 x    32 x   209           1018716160       0.0%    100.0%      0.0%
 flops    40 x    64 x   209           1018716160       0.0%    100.0%      0.0%
 flops    40 x    32 x   222           1082081280       0.0%    100.0%      0.0%
 flops    40 x    64 x   222           1082081280       0.0%    100.0%      0.0%
 flops   111 x    32 x   200           1352601600       0.0%    100.0%      0.0%
 flops   111 x    64 x   200           1352601600       0.0%    100.0%      0.0%
 flops    40 x    32 x    32           1357905920       0.0%    100.0%      0.0%
 flops    40 x    64 x    32           1357905920       0.0%    100.0%      0.0%
 flops    62 x    32 x   209           1579010048       0.0%    100.0%      0.0%
 flops    62 x    64 x   209           1579010048       0.0%    100.0%      0.0%
 flops    62 x    32 x   222           1677225984       0.0%    100.0%      0.0%
 flops    62 x    64 x   222           1677225984       0.0%    100.0%      0.0%
 flops    76 x    64 x   209           1935560704       0.0%    100.0%      0.0%
 flops    76 x    32 x   209           1935560704       0.0%    100.0%      0.0%
 flops    76 x    64 x   222           2055954432       0.0%    100.0%      0.0%
 flops    76 x    32 x   222           2055954432       0.0%    100.0%      0.0%
 flops    85 x    64 x   200           2071552000       0.0%    100.0%      0.0%
 flops    85 x    32 x   200           2071552000       0.0%    100.0%      0.0%
 flops    62 x    32 x    32           2104754176       0.0%    100.0%      0.0%
 flops    62 x    64 x    32           2104754176       0.0%    100.0%      0.0%
 flops    98 x    32 x   200           2388377600       0.0%    100.0%      0.0%
 flops    98 x    64 x   200           2388377600       0.0%    100.0%      0.0%
 flops    76 x    64 x    32           2580021248       0.0%    100.0%      0.0%
 flops    76 x    32 x    32           2580021248       0.0%    100.0%      0.0%
 flops    64 x    64 x   200           2759065600       0.0%    100.0%      0.0%
 flops    64 x    32 x   200           2759065600       0.0%    100.0%      0.0%
 flops   111 x    32 x   209           2826937344       0.0%    100.0%      0.0%
 flops   111 x    64 x   209           2826937344       0.0%    100.0%      0.0%
 flops   120 x    32 x   200           2924544000       0.0%    100.0%      0.0%
 flops   120 x    64 x   200           2924544000       0.0%    100.0%      0.0%
 flops   111 x    32 x   222           3002775552       0.0%    100.0%      0.0%
 flops   111 x    64 x   222           3002775552       0.0%    100.0%      0.0%
 flops    64 x    64 x    32           3359637504       0.0%    100.0%      0.0%
 flops    64 x    32 x    32           3359637504       0.0%    100.0%      0.0%
 flops   111 x    32 x    32           3768188928       0.0%    100.0%      0.0%
 flops   111 x    64 x    32           3768188928       0.0%    100.0%      0.0%
 flops    85 x    64 x   209           4329543680       0.0%    100.0%      0.0%
 flops    85 x    32 x   209           4329543680       0.0%    100.0%      0.0%
 flops    89 x    64 x   200           4338073600       0.0%    100.0%      0.0%
 flops    89 x    32 x   200           4338073600       0.0%    100.0%      0.0%
 flops    85 x    64 x   222           4598845440       0.0%    100.0%      0.0%
 flops    85 x    32 x   222           4598845440       0.0%    100.0%      0.0%
 flops    98 x    32 x   209           4991709184       0.0%    100.0%      0.0%
 flops    98 x    64 x   209           4991709184       0.0%    100.0%      0.0%
 flops    98 x    32 x   222           5302198272       0.0%    100.0%      0.0%
 flops    98 x    64 x   222           5302198272       0.0%    100.0%      0.0%
 flops    64 x    64 x   209           5766447104       0.0%    100.0%      0.0%
 flops    64 x    32 x   209           5766447104       0.0%    100.0%      0.0%
 flops    85 x    64 x    32           5771100160       0.0%    100.0%      0.0%
 flops    85 x    32 x    32           5771100160       0.0%    100.0%      0.0%
 flops   120 x    32 x   209           6112296960       0.0%    100.0%      0.0%
 flops   120 x    64 x   209           6112296960       0.0%    100.0%      0.0%
 flops    64 x    64 x   222           6125125632       0.0%    100.0%      0.0%
 flops    64 x    32 x   222           6125125632       0.0%    100.0%      0.0%
 flops   120 x    32 x   222           6492487680       0.0%    100.0%      0.0%
 flops   120 x    64 x   222           6492487680       0.0%    100.0%      0.0%
 flops    98 x    32 x    32           6653739008       0.0%    100.0%      0.0%
 flops    98 x    64 x    32           6653739008       0.0%    100.0%      0.0%
 flops   120 x    32 x    32           8147435520       0.0%    100.0%      0.0%
 flops   120 x    64 x    32           8147435520       0.0%    100.0%      0.0%
 flops    32 x    32 x   200           8277196800       0.0%    100.0%      0.0%
 flops    32 x    64 x   200           8277196800       0.0%    100.0%      0.0%
 flops    89 x    64 x   209           9066573824       0.0%    100.0%      0.0%
 flops    89 x    32 x   209           9066573824       0.0%    100.0%      0.0%
 flops    89 x    64 x   222           9630523392       0.0%    100.0%      0.0%
 flops    89 x    32 x   222           9630523392       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          10078912512       0.0%    100.0%      0.0%
 flops    32 x    64 x    32          10078912512       0.0%    100.0%      0.0%
 flops    89 x    64 x    32          12085362688       0.0%    100.0%      0.0%
 flops    89 x    32 x    32          12085362688       0.0%    100.0%      0.0%
 flops    32 x    32 x   209          17299341312       0.0%    100.0%      0.0%
 flops    32 x    64 x   209          17299341312       0.0%    100.0%      0.0%
 flops    32 x    32 x   222          18375376896       0.0%    100.0%      0.0%
 flops    32 x    64 x   222          18375376896       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          44168260608       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          53885500416       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          67007283200       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                409643995136     100.0%      0.0%      0.0%
 flops total                         1.940194E+12      21.1%     78.9%      0.0%
 flops max/rank                    126.888791E+09      24.8%     75.2%      0.0%
 matmuls inhomo. stacks                    389676     100.0%      0.0%      0.0%
 matmuls total                          101225376       0.4%     99.6%      0.0%
 number of processed stacks               3787752      10.3%     89.7%      0.0%
 average stack size                                     1.0      29.7       0.0
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             270.249984E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62653.
 MP_Allreduce        10304                    342.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_comm_split          50
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.041   36.256   36.260
 qs_mol_dyn_low                       1  2.0    0.018    0.033   35.914   35.925
 qs_forces                           11  3.9    0.004    0.012   35.775   35.784
 qs_energies                         11  4.9    0.003    0.008   33.750   33.761
 scf_env_do_scf                      11  5.9    0.001    0.003   30.637   30.638
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.026   26.458   26.464
 velocity_verlet                     10  3.0    0.005    0.010   21.068   21.071
 qs_scf_new_mos                     108  7.5    0.001    0.001   10.755   10.860
 qs_scf_loop_do_ot                  108  8.5    0.001    0.002   10.755   10.859
 dbcsr_multiply_generic            2286 12.5    0.138    0.188   10.043   10.368
 ot_scf_mini                        108  9.5    0.003    0.005   10.184   10.279
 rebuild_ks_matrix                  119  8.3    0.001    0.001    9.439    9.598
 qs_ks_build_kohn_sham_matrix       119  9.3    0.015    0.022    9.438    9.598
 qs_rho_update_rho_low              119  7.7    0.001    0.001    9.030    9.035
 calculate_rho_elec                 119  8.7    0.051    0.058    9.029    9.035
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.398    8.542
 sum_up_and_integrate               119 10.3    0.002    0.003    6.915    6.922
 integrate_v_rspace                 119 11.3    0.003    0.003    6.902    6.909
 grid_collocate_task_list           119  9.7    6.700    6.861    6.700    6.861
 ot_mini                            108 10.5    0.001    0.002    5.686    5.790
 multiply_cannon                   2286 13.5    0.230    0.269    4.721    5.531
 grid_integrate_task_list           119 12.3    4.852    4.936    4.852    4.936
 multiply_cannon_loop              2286 14.5    0.240    0.346    3.753    4.545
 qs_ot_get_derivative               108 11.5    0.001    0.002    4.313    4.408
 init_scf_loop                       11  6.9    0.001    0.005    4.155    4.157
 make_m2s                          4572 13.5    0.096    0.130    3.483    3.631
 multiply_cannon_multrec          27432 15.5    2.393    3.399    2.407    3.414
 prepare_preconditioner              11  7.9    0.000    0.001    2.993    3.006
 make_preconditioner                 11  8.9    0.000    0.001    2.993    3.006
 qs_ot_get_p                        119 10.4    0.001    0.001    2.822    2.950
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.542    2.880
 make_images                       4572 14.5    0.344    0.448    2.692    2.785
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.020    2.217    2.248
 density_rs2pw                      119  9.7    0.005    0.008    2.033    2.190
 mp_waitall_1                    137007 16.6    1.450    2.177    1.450    2.177
 init_scf_run                        11  5.9    0.001    0.005    1.913    1.914
 scf_env_initial_rho_setup           11  6.9    0.001    0.004    1.913    1.913
 fft_wrap_pw1pw2_140                487 12.2    0.116    0.121    1.858    1.897
 fft3d_ps                          1201 13.6    0.724    0.780    1.734    1.763
 potential_pw2rs                    119 12.3    0.011    0.014    1.682    1.684
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.543    1.596
 wfi_extrapolate                     11  7.9    0.001    0.003    1.547    1.548
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.468    1.516
 mp_sum_l                         11298 13.2    1.055    1.489    1.055    1.489
 qs_ot_p2m_diag                      50 11.0    0.014    0.023    1.376    1.389
 ot_diis_step                       108 11.5    0.016    0.019    1.337    1.337
 dbcsr_complete_redistribute        329 12.2    0.157    0.180    0.973    1.256
 transfer_rs2pw                     487 10.6    0.005    0.006    1.040    1.231
 cp_fm_upper_to_full                 72 13.8    0.888    1.203    0.888    1.203
 apply_preconditioner_dbcsr         119 12.6    0.000    0.001    1.056    1.199
 apply_single                       119 13.6    0.000    0.001    1.056    1.199
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.159    1.174
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.114    1.120
 transfer_pw2rs                     487 13.2    0.004    0.005    1.059    1.060
 make_images_data                  4572 15.5    0.065    0.111    0.947    1.041
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    1.001    1.012
 mp_alltoall_d11v                  2130 13.8    0.829    0.978    0.829    0.978
 copy_fm_to_dbcsr                   176 11.2    0.001    0.002    0.665    0.959
 hybrid_alltoall_any               4725 16.4    0.079    0.165    0.825    0.947
 mp_alltoall_z22v                  1201 15.6    0.876    0.902    0.876    0.902
 make_images_sizes                 4572 15.5    0.006    0.014    0.754    0.876
 mp_alltoall_i22                    627 13.8    0.534    0.873    0.534    0.873
 mp_alltoall_i44                   4572 16.5    0.748    0.870    0.748    0.870
 multiply_cannon_metrocomm3       27432 15.5    0.051    0.110    0.465    0.869
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.854    0.855
 cp_fm_cholesky_invert               11 10.9    0.836    0.845    0.836    0.845
 mp_waitany                        7280 13.7    0.669    0.843    0.669    0.843
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.757    0.833
 cp_fm_redistribute_end              50 14.0    0.419    0.830    0.424    0.833
 dbcsr_make_images_dense           3978 14.8    0.066    0.101    0.574    0.816
 cp_fm_diag_elpa_base                50 14.0    0.365    0.747    0.407    0.815
 transfer_rs2pw_140                 130 11.5    0.127    0.140    0.599    0.783
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    0.447    0.728
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(4n/6r/6t)", y=36.260000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(4n/6r/6t)", y=256.272727, yerr=2.561637
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/08/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    40 x    64 x    64          10863247360       0.0%    100.0%      0.0%
 flops    40 x    64 x   640          24956108800       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          26877100032       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          44168260608       0.0%    100.0%      0.0%
 flops    71 x    64 x    64          48205660160       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          53885500416       0.0%    100.0%      0.0%
 flops    80 x    64 x    64          54316236800       0.0%    100.0%      0.0%
 flops    22 x    22 x    64          67007283200       0.0%    100.0%      0.0%
 flops    71 x    64 x   640         110742732800       0.0%    100.0%      0.0%
 flops    80 x    64 x   640         124780544000       0.0%    100.0%      0.0%
 flops    32 x    64 x   640         141264158720       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                261929041920     100.0%      0.0%      0.0%
 flops total                         1.943572E+12      13.5%     86.5%      0.0%
 flops max/rank                    122.902337E+09      13.9%     86.1%      0.0%
 matmuls inhomo. stacks                    122304     100.0%      0.0%      0.0%
 matmuls total                           90872996       0.1%     99.9%      0.0%
 number of processed stacks               1449216       8.4%     91.6%      0.0%
 average stack size                                     1.0      68.4       0.0
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             325.853184E+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               19                     12.
 MP_Allreduce        12177                     16.
 MP_Alltoall          8655                  62672.
 MP_ISend            36532                 167957.
 MP_IRecv            36532                 167930.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         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    0.020    0.068   34.629   34.631
 qs_mol_dyn_low                       1  2.0    0.011    0.019   34.231   34.237
 qs_forces                           11  3.9    0.002    0.003   34.104   34.113
 qs_energies                         11  4.9    0.001    0.002   32.098   32.111
 scf_env_do_scf                      11  5.9    0.001    0.002   28.893   28.893
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.024   25.521   25.522
 velocity_verlet                     10  3.0    0.003    0.007   19.761   19.766
 qs_scf_new_mos                     108  7.5    0.001    0.001    9.826    9.857
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001    9.826    9.856
 rebuild_ks_matrix                  119  8.3    0.001    0.001    9.373    9.418
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.016    9.372    9.418
 ot_scf_mini                        108  9.5    0.003    0.003    9.303    9.323
 qs_rho_update_rho_low              119  7.7    0.001    0.001    9.066    9.070
 calculate_rho_elec                 119  8.7    0.075    0.078    9.065    9.070
 dbcsr_multiply_generic            2286 12.5    0.143    0.200    8.656    8.764
 qs_ks_update_qs_env                119  7.6    0.001    0.001    8.340    8.382
 sum_up_and_integrate               119 10.3    0.001    0.002    6.763    6.778
 integrate_v_rspace                 119 11.3    0.003    0.003    6.752    6.766
 grid_collocate_task_list           119  9.7    6.077    6.447    6.077    6.447
 ot_mini                            108 10.5    0.001    0.001    4.959    4.990
 grid_integrate_task_list           119 12.3    4.507    4.676    4.507    4.676
 multiply_cannon                   2286 13.5    0.221    0.257    4.008    4.468
 qs_ot_get_derivative               108 11.5    0.001    0.002    3.595    3.616
 density_rs2pw                      119  9.7    0.005    0.008    2.637    3.460
 init_scf_loop                       11  6.9    0.000    0.000    3.347    3.349
 multiply_cannon_loop              2286 14.5    0.101    0.151    3.122    3.347
 make_m2s                          4572 13.5    0.075    0.109    2.996    3.155
 qs_ot_get_p                        119 10.4    0.001    0.001    2.906    2.947
 fft_wrap_pw1pw2                   1201 11.6    0.013    0.016    2.872    2.941
 make_images                       4572 14.5    0.336    0.370    2.352    2.524
 fft_wrap_pw1pw2_140                487 12.2    0.150    0.169    2.364    2.507
 multiply_cannon_multrec           9144 15.5    2.222    2.381    2.238    2.394
 fft3d_ps                          1201 13.6    0.832    1.014    2.326    2.377
 prepare_preconditioner              11  7.9    0.000    0.000    2.220    2.224
 make_preconditioner                 11  8.9    0.000    0.000    2.220    2.224
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.068    2.119
 transfer_rs2pw                     487 10.6    0.006    0.007    1.217    1.989
 init_scf_run                        11  5.9    0.001    0.005    1.903    1.904
 scf_env_initial_rho_setup           11  6.9    0.000    0.003    1.903    1.904
 mp_waitall_1                    115863 16.7    1.391    1.736    1.391    1.736
 potential_pw2rs                    119 12.3    0.014    0.018    1.695    1.700
 mp_waitany                        5200 13.7    0.834    1.601    0.834    1.601
 transfer_rs2pw_140                 130 11.5    0.117    0.142    0.778    1.546
 wfi_extrapolate                     11  7.9    0.001    0.001    1.525    1.525
 qs_ot_p2m_diag                      50 11.0    0.020    0.025    1.450    1.462
 mp_alltoall_z22v                  1201 15.6    1.324    1.436    1.324    1.436
 ot_diis_step                       108 11.5    0.018    0.023    1.336    1.338
 mp_alltoall_d11v                  2130 13.8    1.021    1.303    1.021    1.303
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.255    1.271
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.224    1.225
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.196    1.207
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.186    1.192
 make_images_data                  4572 15.5    0.061    0.095    0.920    1.107
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.070    1.079
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.006    1.070
 apply_single                       119 13.6    0.000    0.001    1.006    1.070
 cp_fm_cholesky_invert               11 10.9    1.013    1.022    1.013    1.022
 hybrid_alltoall_any               4725 16.4    0.089    0.215    0.834    0.993
 mp_sum_l                         11298 13.2    0.733    0.979    0.733    0.979
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    0.959    0.960
 cp_fm_diag_elpa_base                50 14.0    0.910    0.928    0.953    0.954
 transfer_pw2rs                     487 13.2    0.004    0.005    0.928    0.932
 mp_allgather_i34                  2286 14.5    0.426    0.926    0.426    0.926
 make_images_sizes                 4572 15.5    0.007    0.015    0.706    0.923
 mp_alltoall_i44                   4572 16.5    0.698    0.917    0.698    0.917
 arnoldi_extremal                   119 11.4    0.002    0.003    0.736    0.832
 arnoldi_normal_ev                  119 12.4    0.003    0.004    0.734    0.829
 yz_to_x                            606 14.1    0.075    0.098    0.780    0.825
 dbcsr_complete_redistribute        329 12.2    0.214    0.236    0.772    0.824
 rs_gather_matrices                 119 12.3    0.055    0.067    0.511    0.817
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.693    0.753
 x_to_yz                            595 15.2    0.082    0.125    0.701    0.738
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(4n/4r/9t)", y=34.631000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(4n/4r/9t)", y=308.545455, yerr=4.142104
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/09/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    89 x    32 x   409           2217840128       0.0%    100.0%      0.0%
 flops    89 x    64 x   409           2217840128       0.0%    100.0%      0.0%
 flops    89 x    32 x   418           2266643456       0.0%    100.0%      0.0%
 flops    89 x    64 x   418           2266643456       0.0%    100.0%      0.0%
 flops   107 x    64 x   409           2666392064       0.0%    100.0%      0.0%
 flops   107 x    32 x   409           2666392064       0.0%    100.0%      0.0%
 flops   107 x    64 x   418           2725065728       0.0%    100.0%      0.0%
 flops   107 x    32 x   418           2725065728       0.0%    100.0%      0.0%
 flops   120 x    32 x   409           2990346240       0.0%    100.0%      0.0%
 flops   120 x    64 x   409           2990346240       0.0%    100.0%      0.0%
 flops    89 x    32 x    32           3021340672       0.0%    100.0%      0.0%
 flops    89 x    32 x    64           3021340672       0.0%    100.0%      0.0%
 flops    89 x    64 x    32           3021340672       0.0%    100.0%      0.0%
 flops    89 x    64 x    64           3021340672       0.0%    100.0%      0.0%
 flops   120 x    32 x   418           3056148480       0.0%    100.0%      0.0%
 flops   120 x    64 x   418           3056148480       0.0%    100.0%      0.0%
 flops   142 x    64 x   409           3538576384       0.0%    100.0%      0.0%
 flops   142 x    32 x   409           3538576384       0.0%    100.0%      0.0%
 flops   142 x    64 x   418           3616442368       0.0%    100.0%      0.0%
 flops   142 x    32 x   418           3616442368       0.0%    100.0%      0.0%
 flops   107 x    64 x    64           3632398336       0.0%    100.0%      0.0%
 flops   107 x    64 x    32           3632398336       0.0%    100.0%      0.0%
 flops   107 x    32 x    32           3632398336       0.0%    100.0%      0.0%
 flops   107 x    32 x    64           3632398336       0.0%    100.0%      0.0%
 flops   120 x    32 x    32           4073717760       0.0%    100.0%      0.0%
 flops   120 x    32 x    64           4073717760       0.0%    100.0%      0.0%
 flops   120 x    64 x    32           4073717760       0.0%    100.0%      0.0%
 flops   120 x    64 x    64           4073717760       0.0%    100.0%      0.0%
 flops   142 x    64 x    64           4820566016       0.0%    100.0%      0.0%
 flops   142 x    64 x    32           4820566016       0.0%    100.0%      0.0%
 flops   142 x    32 x    32           4820566016       0.0%    100.0%      0.0%
 flops   142 x    32 x    64           4820566016       0.0%    100.0%      0.0%
 flops   111 x    64 x   409           5532140544       0.0%    100.0%      0.0%
 flops   111 x    32 x   409           5532140544       0.0%    100.0%      0.0%
 flops   111 x    64 x   418           5653874688       0.0%    100.0%      0.0%
 flops   111 x    32 x   418           5653874688       0.0%    100.0%      0.0%
 flops    32 x    64 x    64           6719275008       0.0%    100.0%      0.0%
 flops    32 x    64 x    32           6719275008       0.0%    100.0%      0.0%
 flops    32 x    32 x    32           6719275008       0.0%    100.0%      0.0%
 flops    32 x    32 x    64           6719275008       0.0%    100.0%      0.0%
 flops    89 x    32 x   431           7011411456       0.0%    100.0%      0.0%
 flops    89 x    64 x   431           7011411456       0.0%    100.0%      0.0%
 flops   111 x    64 x    64           7536377856       0.0%    100.0%      0.0%
 flops   111 x    64 x    32           7536377856       0.0%    100.0%      0.0%
 flops   111 x    32 x    32           7536377856       0.0%    100.0%      0.0%
 flops   111 x    32 x    64           7536377856       0.0%    100.0%      0.0%
 flops   107 x    64 x   431           8429449728       0.0%    100.0%      0.0%
 flops   107 x    32 x   431           8429449728       0.0%    100.0%      0.0%
 flops   120 x    32 x   431           9453588480       0.0%    100.0%      0.0%
 flops   120 x    64 x   431           9453588480       0.0%    100.0%      0.0%
 flops   142 x    64 x   431          11186746368       0.0%    100.0%      0.0%
 flops   142 x    32 x   431          11186746368       0.0%    100.0%      0.0%
 flops    32 x    64 x   409          11284578304       0.0%    100.0%      0.0%
 flops    32 x    32 x   409          11284578304       0.0%    100.0%      0.0%
 flops    32 x    64 x   418          11532894208       0.0%    100.0%      0.0%
 flops    32 x    32 x   418          11532894208       0.0%    100.0%      0.0%
 flops   111 x    64 x   431          17489138688       0.0%    100.0%      0.0%
 flops   111 x    32 x   431          17489138688       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          22084130304       0.0%    100.0%      0.0%
 flops     9 x     9 x    32          22084130304       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          26917862400       0.0%    100.0%      0.0%
 flops    22 x     9 x    32          26917862400       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          26942750208       0.0%    100.0%      0.0%
 flops     9 x    22 x    32          26942750208       0.0%    100.0%      0.0%
 flops    22 x    22 x    64          33503641600       0.0%    100.0%      0.0%
 flops    22 x    22 x    32          33503641600       0.0%    100.0%      0.0%
 flops    32 x    64 x   431          35674718208       0.0%    100.0%      0.0%
 flops    32 x    32 x   431          35674718208       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                555803951104     100.0%      0.0%      0.0%
 flops total                         2.107308E+12      26.4%     73.6%      0.0%
 flops max/rank                    262.290333E+09      28.3%     71.7%      0.0%
 matmuls inhomo. stacks                    303960     100.0%      0.0%      0.0%
 matmuls total                           96047982       0.3%     99.7%      0.0%
 number of processed stacks               2272806      13.4%     86.6%      0.0%
 average stack size                                     1.0      48.6       0.0
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             400.797696E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                       139.149754E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     634.066750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1386                        0
       128 < size <=     8192               21148                173244416
      8192 < size <=    32768               58442               1568899072
     32768 < size <=   131072               38700               3527147520
    131072 < size <=  4194304               78110              38969991440
   4194304 < size <= 16777216               21670              94910778800
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62884.
 MP_Allreduce        10304                    424.
 MP_Sync                54
 MP_Alltoall          1582                4823651.
 MP_SendRecv          3927                 131600.
 MP_ISendRecv         3927                 131600.
 MP_Wait              8867
 MP_comm_split          50
 MP_ISend             4160                 325000.
 MP_IRecv             4160                 325000.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.037    0.056   41.754   41.767
 qs_mol_dyn_low                       1  2.0    0.015    0.020   41.319   41.325
 qs_forces                           11  3.9    0.006    0.011   41.195   41.207
 qs_energies                         11  4.9    0.004    0.007   39.004   39.017
 scf_env_do_scf                      11  5.9    0.001    0.003   35.130   35.130
 scf_env_do_scf_inner_loop          108  6.5    0.005    0.027   28.930   28.930
 velocity_verlet                     10  3.0    0.003    0.006   24.746   24.752
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.461   11.540
 qs_scf_loop_do_ot                  108  8.5    0.001    0.002   11.460   11.539
 dbcsr_multiply_generic            2286 12.5    0.141    0.147   10.822   10.955
 ot_scf_mini                        108  9.5    0.003    0.004   10.850   10.927
 rebuild_ks_matrix                  119  8.3    0.000    0.001   10.212   10.322
 qs_ks_build_kohn_sham_matrix       119  9.3    0.015    0.017   10.211   10.322
 qs_rho_update_rho_low              119  7.7    0.001    0.001   10.232   10.239
 calculate_rho_elec                 119  8.7    0.100    0.106   10.231   10.238
 qs_ks_update_qs_env                119  7.6    0.001    0.001    9.191    9.283
 grid_collocate_task_list           119  9.7    7.517    7.646    7.517    7.646
 sum_up_and_integrate               119 10.3    0.001    0.002    7.012    7.018
 integrate_v_rspace                 119 11.3    0.003    0.003    7.000    7.006
 multiply_cannon                   2286 13.5    0.233    0.245    5.808    6.763
 init_scf_loop                       11  6.9    0.002    0.004    6.168    6.170
 ot_mini                            108 10.5    0.004    0.012    5.615    5.701
 multiply_cannon_loop              2286 14.5    0.138    0.141    4.778    5.282
 grid_integrate_task_list           119 12.3    4.954    5.053    4.954    5.053
 prepare_preconditioner              11  7.9    0.000    0.000    4.894    4.898
 make_preconditioner                 11  8.9    0.001    0.001    4.894    4.898
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.188    4.777
 mp_waitall_1                    114435 16.7    2.964    4.324    2.964    4.324
 make_m2s                          4572 13.5    0.083    0.086    3.461    3.775
 qs_ot_get_derivative               108 11.5    0.001    0.002    3.549    3.629
 multiply_cannon_multrec          13716 15.5    2.312    3.537    2.330    3.556
 qs_ot_get_p                        119 10.4    0.001    0.001    3.139    3.229
 multiply_cannon_metrocomm3       13716 15.5    0.044    0.045    1.743    3.046
 make_images                       4572 14.5    0.458    0.501    2.525    2.827
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.016    2.649    2.684
 density_rs2pw                      119  9.7    0.005    0.005    2.282    2.490
 cp_fm_upper_to_full                 72 13.8    1.893    2.443    1.893    2.443
 init_scf_run                        11  5.9    0.001    0.004    2.290    2.291
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    2.289    2.291
 fft_wrap_pw1pw2_140                487 12.2    0.174    0.176    2.250    2.283
 fft3d_ps                          1201 13.6    0.895    0.962    2.062    2.099
 ot_diis_step                       108 11.5    0.018    0.019    2.046    2.049
 dbcsr_complete_redistribute        329 12.2    0.274    0.302    1.428    1.891
 qs_ot_p2m_diag                      50 11.0    0.027    0.042    1.850    1.867
 wfi_extrapolate                     11  7.9    0.001    0.001    1.835    1.835
 apply_preconditioner_dbcsr         119 12.6    0.000    0.001    1.716    1.835
 apply_single                       119 13.6    0.000    0.000    1.716    1.835
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.652    1.653
 make_images_data                  4572 15.5    0.063    0.066    1.294    1.584
 hybrid_alltoall_any               4725 16.4    0.098    0.160    1.221    1.581
 potential_pw2rs                    119 12.3    0.016    0.017    1.549    1.554
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.981    1.443
 cp_fm_cholesky_invert               11 10.9    1.418    1.434    1.418    1.434
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.364    1.367
 qs_energies_init_hamiltonians       11  5.9    0.002    0.004    1.347    1.360
 cp_fm_redistribute_end              50 14.0    0.662    1.312    0.665    1.314
 cp_fm_diag_elpa_base                50 14.0    0.467    0.996    0.645    1.293
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.188    1.229
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.216    1.228
 mp_alltoall_i22                    627 13.8    0.725    1.218    0.725    1.218
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.002    1.147    1.187
 transfer_rs2pw                     487 10.6    0.006    0.006    0.966    1.186
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    0.699    1.185
 mp_alltoall_d11v                  2130 13.8    1.074    1.168    1.074    1.168
 multiply_cannon_metrocomm4       11430 15.5    0.043    0.045    0.474    1.150
 mp_alltoall_z22v                  1201 15.6    1.026    1.057    1.026    1.057
 mp_irecv_dv                      29167 16.4    0.405    1.049    0.405    1.049
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.870    0.933
 mp_allgather_i34                  2286 14.5    0.384    0.925    0.384    0.925
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    0.847    0.849
 transfer_pw2rs                     487 13.2    0.004    0.004    0.842    0.846
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="112", plot="h2o_64_md", label="(4n/3r/12t)", y=41.767000, yerr=0.000000
PlotPoint: name="113", plot="h2o_64_md_mem", label="(4n/3r/12t)", y=375.727273, yerr=6.916264
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/10/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    58 x    64 x    64          15751708672       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          26877100032       0.0%    100.0%      0.0%
 flops    58 x    64 x   640          36186357760       0.0%    100.0%      0.0%
 flops    71 x    64 x    64          38564528128       0.0%    100.0%      0.0%
 flops    80 x    64 x    64          43452989440       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          44168260608       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          53885500416       0.0%    100.0%      0.0%
 flops    22 x    22 x    64          67007283200       0.0%    100.0%      0.0%
 flops    71 x    64 x   640          88594186240       0.0%    100.0%      0.0%
 flops    80 x    64 x   640          99824435200       0.0%    100.0%      0.0%
 flops    32 x    64 x   640         141264158720       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                342522593280     100.0%      0.0%      0.0%
 flops total                         1.972676E+12      17.4%     82.6%      0.0%
 flops max/rank                    253.383579E+09      18.0%     82.0%      0.0%
 matmuls inhomo. stacks                    152880     100.0%      0.0%      0.0%
 matmuls total                           90862804       0.2%     99.8%      0.0%
 number of processed stacks               1405732      10.9%     89.1%      0.0%
 average stack size                                     1.0      72.4       0.0
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank               1.015849E+09
 # 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    0.071    0.091   47.679   47.681
 qs_mol_dyn_low                       1  2.0    0.022    0.023   47.253   47.261
 qs_forces                           11  3.9    0.009    0.010   47.114   47.119
 qs_energies                         11  4.9    0.011    0.015   44.776   44.782
 scf_env_do_scf                      11  5.9    0.003    0.005   40.192   40.193
 scf_env_do_scf_inner_loop          108  6.5    0.006    0.024   31.025   31.027
 velocity_verlet                     10  3.0    0.002    0.003   29.336   29.344
 qs_scf_new_mos                     108  7.5    0.001    0.001   12.273   12.353
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   12.272   12.352
 ot_scf_mini                        108  9.5    0.004    0.004   11.582   11.645
 dbcsr_multiply_generic            2286 12.5    0.149    0.196   11.532   11.572
 qs_rho_update_rho_low              119  7.7    0.001    0.001   11.357   11.362
 calculate_rho_elec                 119  8.7    0.149    0.153   11.356   11.361
 rebuild_ks_matrix                  119  8.3    0.000    0.001   10.624   10.663
 qs_ks_build_kohn_sham_matrix       119  9.3    0.015    0.017   10.623   10.662
 qs_ks_update_qs_env                119  7.6    0.001    0.001    9.563    9.593
 init_scf_loop                       11  6.9    0.003    0.004    9.131    9.133
 grid_collocate_task_list           119  9.7    8.197    8.392    8.197    8.392
 prepare_preconditioner              11  7.9    0.000    0.000    7.739    7.764
 make_preconditioner                 11  8.9    0.001    0.002    7.739    7.764
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.291    7.606
 sum_up_and_integrate               119 10.3    0.001    0.002    7.168    7.179
 integrate_v_rspace                 119 11.3    0.003    0.003    7.155    7.165
 ot_mini                            108 10.5    0.001    0.001    6.317    6.384
 multiply_cannon                   2286 13.5    0.244    0.261    5.598    6.377
 grid_integrate_task_list           119 12.3    5.032    5.102    5.032    5.102
 multiply_cannon_loop              2286 14.5    0.103    0.129    4.591    4.723
 cp_fm_upper_to_full                 72 14.2    3.105    4.448    3.105    4.448
 make_m2s                          4572 13.5    0.077    0.105    4.111    4.420
 qs_ot_get_derivative               108 11.5    0.002    0.002    4.249    4.314
 mp_waitall_1                     94719 16.7    2.978    3.986    2.978    3.986
 make_images                       4572 14.5    0.538    0.567    3.111    3.452
 qs_ot_get_p                        119 10.4    0.001    0.001    3.171    3.244
 dbcsr_complete_redistribute        329 12.2    0.343    0.366    2.258    3.075
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.016    2.931    2.966
 multiply_cannon_multrec           9144 15.5    2.461    2.797    2.484    2.816
 density_rs2pw                      119  9.7    0.005    0.008    2.590    2.762
 init_scf_run                        11  5.9    0.001    0.005    2.592    2.592
 scf_env_initial_rho_setup           11  6.9    0.002    0.005    2.591    2.592
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.751    2.572
 fft_wrap_pw1pw2_140                487 12.2    0.246    0.247    2.496    2.536
 mp_alltoall_i22                    627 13.8    1.477    2.321    1.477    2.321
 fft3d_ps                          1201 13.6    1.060    1.083    2.229    2.267
 transfer_fm_to_dbcsr                11  9.9    0.000    0.001    1.439    2.258
 multiply_cannon_metrocomm3        9144 15.5    0.030    0.056    1.580    2.257
 wfi_extrapolate                     11  7.9    0.001    0.003    2.121    2.122
 ot_diis_step                       108 11.5    0.026    0.028    2.045    2.047
 cp_fm_cholesky_invert               11 10.9    1.926    1.933    1.926    1.933
 hybrid_alltoall_any               4725 16.4    0.117    0.189    1.426    1.815
 make_images_data                  4572 15.5    0.066    0.112    1.436    1.801
 qs_energies_init_hamiltonians       11  5.9    0.002    0.002    1.711    1.716
 apply_preconditioner_dbcsr         119 12.6    0.001    0.001    1.669    1.712
 apply_single                       119 13.6    0.000    0.001    1.669    1.711
 qs_ot_p2m_diag                      50 11.0    0.039    0.043    1.657    1.667
 potential_pw2rs                    119 12.3    0.018    0.021    1.597    1.599
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.003    1.429    1.456
 qs_ot_get_derivative_diag           49 12.0    0.001    0.002    1.422    1.455
 mp_alltoall_d11v                  2130 13.8    1.357    1.412    1.357    1.412
 cp_dbcsr_syevd                      50 12.0    0.003    0.004    1.401    1.406
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.314    1.324
 transfer_rs2pw                     487 10.6    0.007    0.007    0.978    1.133
 mp_allgather_i34                  2286 14.5    0.456    1.122    0.456    1.122
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.099    1.100
 cp_fm_diag_elpa_base                50 14.0    0.972    0.992    1.095    1.095
 qs_env_update_s_mstruct             11  6.9    0.001    0.004    0.992    1.037
 mp_alltoall_z22v                  1201 15.6    1.015    1.035    1.015    1.035
 copy_dbcsr_to_fm                   153 11.3    0.003    0.003    0.944    0.982
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    0.971    0.978
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.935    0.958
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="114", plot="h2o_64_md", label="(4n/2r/18t)", y=47.681000, yerr=0.000000
PlotPoint: name="115", plot="h2o_64_md_mem", label="(4n/2r/18t)", y=827.090909, yerr=118.094303
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/11/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            207618048       0.0%    100.0%      0.0%
 flops    22 x    32 x    32            253755392       0.0%    100.0%      0.0%
 flops    18 x   128 x   128           8554807296       0.0%    100.0%      0.0%
 flops    18 x   128 x  1280          19652935680       0.0%    100.0%      0.0%
 flops    53 x   128 x   128          21590704128       0.0%    100.0%      0.0%
 flops    32 x   128 x   128          26877100032       0.0%    100.0%      0.0%
 flops    31 x   128 x   128          31571312640       0.0%    100.0%      0.0%
 flops     9 x     9 x   128          44168260608       0.0%    100.0%      0.0%
 flops    40 x   128 x   128          46168801280       0.0%    100.0%      0.0%
 flops    53 x   128 x  1280          49600266240       0.0%    100.0%      0.0%
 flops    22 x     9 x   128          53835724800       0.0%    100.0%      0.0%
 flops     9 x    22 x   128          53885500416       0.0%    100.0%      0.0%
 flops    22 x    22 x   128          67007283200       0.0%    100.0%      0.0%
 flops    31 x   128 x  1280          72528691200       0.0%    100.0%      0.0%
 flops    40 x   128 x  1280         106063462400       0.0%    100.0%      0.0%
 flops    32 x   128 x  1280         141264158720       0.0%    100.0%      0.0%
 flops     9 x    32 x     9         185405884416       0.0%    100.0%      0.0%
 flops    22 x    32 x     9         227871249408       0.0%    100.0%      0.0%
 flops     9 x    32 x    22         227871249408       0.0%    100.0%      0.0%
 flops    22 x    32 x    22         279130931200       0.0%    100.0%      0.0%
 flops inhomo. stacks                320807108608     100.0%      0.0%      0.0%
 flops total                         1.984317E+12      16.2%     83.8%      0.0%
 flops max/rank                    515.157433E+09      16.2%     83.8%      0.0%
 matmuls inhomo. stacks                     63700     100.0%      0.0%      0.0%
 matmuls total                           85771122       0.1%     99.9%      0.0%
 number of processed stacks                614366      10.4%     89.6%      0.0%
 average stack size                                     1.0     155.6       0.0
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank               4.465025E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   18288
 MPI messages size (bytes):
  total size                        32.347431E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.768779E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 110                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  22                   720896
     32768 < size <=   131072                8480               1111490560
    131072 < size <=  4194304                8100              10616832000
   4194304 < size <= 16777216                1576              20618391488
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               21                     12.
 MP_Allreduce        12181                     16.
 MP_Alltoall          8655                 275585.
 MP_ISend            18244                 454716.
 MP_IRecv            18244                 454782.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3611                  63917.
 MP_Allreduce        10132                    514.
 MP_Sync                54
 MP_Alltoall          1201               14305296.
 MP_SendRecv          1461                1332738.
 MP_ISendRecv         1461                1332738.
 MP_Wait              1461
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.082    0.089   56.530   56.533
 qs_mol_dyn_low                       1  2.0    0.018    0.019   56.015   56.021
 qs_forces                           11  3.9    0.009    0.010   55.683   55.688
 qs_energies                         11  4.9    0.006    0.007   52.368   52.374
 scf_env_do_scf                      11  5.9    0.002    0.004   46.113   46.114
 scf_env_do_scf_inner_loop          108  6.5    0.008    0.025   38.661   38.665
 velocity_verlet                     10  3.0    0.002    0.003   34.470   34.534
 qs_rho_update_rho_low              119  7.7    0.001    0.001   16.811   16.823
 calculate_rho_elec                 119  8.7    0.318    0.324   16.810   16.822
 qs_scf_new_mos                     108  7.5    0.001    0.001   13.959   13.973
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   13.958   13.972
 ot_scf_mini                        108  9.5    0.003    0.004   13.089   13.097
 grid_collocate_task_list           119  9.7   12.351   12.470   12.351   12.470
 dbcsr_multiply_generic            2286 12.5    0.155    0.161   11.946   12.325
 rebuild_ks_matrix                  119  8.3    0.000    0.001   11.844   11.866
 qs_ks_build_kohn_sham_matrix       119  9.3    0.015    0.015   11.844   11.865
 qs_ks_update_qs_env                119  7.6    0.001    0.001   10.764   10.787
 sum_up_and_integrate               119 10.3    0.001    0.002    7.536    7.777
 integrate_v_rspace                 119 11.3    0.117    0.120    7.522    7.763
 init_scf_loop                       11  6.9    0.006    0.007    7.400    7.402
 ot_mini                            108 10.5    0.002    0.002    7.117    7.124
 prepare_preconditioner              11  7.9    0.000    0.000    5.913    5.924
 make_preconditioner                 11  8.9    0.001    0.001    5.913    5.924
 multiply_cannon                   2286 13.5    0.566    0.571    4.958    5.775
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.482    5.686
 grid_integrate_task_list           119 12.3    5.092    5.332    5.092    5.332
 qs_ot_get_derivative               108 11.5    0.002    0.002    4.963    4.970
 make_m2s                          4572 13.5    0.064    0.066    4.425    4.853
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.014    4.437    4.456
 density_rs2pw                      119  9.7    0.005    0.005    4.132    4.252
 qs_ot_get_p                        119 10.4    0.001    0.001    4.045    4.069
 fft_wrap_pw1pw2_140                487 12.2    0.468    0.471    3.836    3.854
 multiply_cannon_loop              2286 14.5    0.064    0.070    3.561    3.647
 make_images                       4572 14.5    0.708    0.737    3.133    3.579
 fft3d_ps                          1201 13.6    1.682    1.712    3.359    3.377
 init_scf_run                        11  5.9    0.001    0.004    3.232    3.232
 scf_env_initial_rho_setup           11  6.9    0.002    0.002    3.230    3.232
 cp_fm_cholesky_invert               11 10.9    3.158    3.167    3.158    3.167
 multiply_cannon_multrec           4572 15.5    2.894    2.960    2.924    2.989
 wfi_extrapolate                     11  7.9    0.001    0.001    2.723    2.724
 mp_waitall_1                     74613 16.8    2.075    2.713    2.075    2.713
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.625    2.631
 potential_pw2rs                    119 12.3    0.028    0.028    2.313    2.315
 hybrid_alltoall_any               4725 16.4    0.165    0.319    1.725    2.219
 ot_diis_step                       108 11.5    0.033    0.033    2.143    2.143
 qs_ot_p2m_diag                      50 11.0    0.075    0.080    2.106    2.112
 make_images_data                  4572 15.5    0.055    0.058    1.480    2.065
 transfer_rs2pw                     487 10.6    0.008    0.008    1.802    1.929
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.808    1.810
 qs_ot_get_derivative_taylor         59 13.0    0.002    0.002    1.733    1.739
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.648    1.701
 dbcsr_complete_redistribute        329 12.2    0.585    0.602    1.549    1.643
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.605    1.615
 apply_preconditioner_dbcsr         119 12.6    0.001    0.001    1.538    1.585
 apply_single                       119 13.6    0.000    0.000    1.537    1.584
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.489    1.538
 transfer_rs2pw_140                 130 11.5    0.889    0.903    1.387    1.527
 mp_alltoall_z22v                  1201 15.6    1.505    1.525    1.505    1.525
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.488    1.493
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.401    1.401
 cp_fm_diag_elpa_base                50 14.0    1.242    1.272    1.399    1.399
 copy_dbcsr_to_fm                   153 11.3    0.003    0.003    1.373    1.377
 mp_allgather_i34                  2286 14.5    0.485    1.274    0.485    1.274
 dbcsr_make_dense_low              5837 15.5    0.050    0.050    1.193    1.218
 cp_fm_cholesky_decompose            22 10.9    1.190    1.195    1.190    1.195
 transfer_pw2rs                     487 13.2    0.003    0.003    1.190    1.192
 qs_create_task_list                 11  7.9    0.000    0.000    1.123    1.156
 generate_qs_task_list               11  8.9    0.678    0.698    1.123    1.155
 make_dense_data                   5837 16.5    0.742    0.823    1.123    1.148
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="116", plot="h2o_64_md", label="(4n/1r/36t)", y=56.533000, yerr=0.000000
PlotPoint: name="117", plot="h2o_64_md_mem", label="(4n/1r/36t)", y=3127.727273, yerr=915.454193
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/12/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    32 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x   422          85181071360       0.0%    100.0%      0.0%
 flops    32 x    32 x   422          85181071360       0.0%    100.0%      0.0%
 flops    32 x    64 x   422          85181071360       0.0%    100.0%      0.0%
 flops    64 x    32 x   422          85181071360       0.0%    100.0%      0.0%
 flops    64 x    64 x   427          86190325760       0.0%    100.0%      0.0%
 flops    32 x    32 x   427          86190325760       0.0%    100.0%      0.0%
 flops    32 x    64 x   427          86190325760       0.0%    100.0%      0.0%
 flops    64 x    32 x   427          86190325760       0.0%    100.0%      0.0%
 flops    64 x    64 x   431          86997729280       0.0%    100.0%      0.0%
 flops    32 x    32 x   431          86997729280       0.0%    100.0%      0.0%
 flops    32 x    64 x   431          86997729280       0.0%    100.0%      0.0%
 flops    64 x    32 x   431          86997729280       0.0%    100.0%      0.0%
 flops   422 x    32 x    32         104651030528       0.0%    100.0%      0.0%
 flops   422 x    32 x    64         104651030528       0.0%    100.0%      0.0%
 flops   422 x    64 x    64         104651030528       0.0%    100.0%      0.0%
 flops   422 x    64 x    32         104651030528       0.0%    100.0%      0.0%
 flops   427 x    32 x    32         105890971648       0.0%    100.0%      0.0%
 flops   427 x    32 x    64         105890971648       0.0%    100.0%      0.0%
 flops   427 x    64 x    64         105890971648       0.0%    100.0%      0.0%
 flops   427 x    64 x    32         105890971648       0.0%    100.0%      0.0%
 flops   431 x    64 x    64         106882924544       0.0%    100.0%      0.0%
 flops   431 x    64 x    32         106882924544       0.0%    100.0%      0.0%
 flops   431 x    32 x    32         106882924544       0.0%    100.0%      0.0%
 flops   431 x    32 x    64         106882924544       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         134590242816       0.0%    100.0%      0.0%
 flops     9 x     9 x    32         134590242816       0.0%    100.0%      0.0%
 flops   422 x    32 x   422         160475054080       0.0%    100.0%      0.0%
 flops   422 x    64 x   422         160475054080       0.0%    100.0%      0.0%
 flops   427 x    32 x   422         162376417280       0.0%    100.0%      0.0%
 flops   427 x    64 x   422         162376417280       0.0%    100.0%      0.0%
 flops   422 x    32 x   427         162376417280       0.0%    100.0%      0.0%
 flops   422 x    64 x   427         162376417280       0.0%    100.0%      0.0%
 flops   431 x    64 x   422         163897507840       0.0%    100.0%      0.0%
 flops   422 x    32 x   431         163897507840       0.0%    100.0%      0.0%
 flops   422 x    64 x   431         163897507840       0.0%    100.0%      0.0%
 flops   431 x    32 x   422         163897507840       0.0%    100.0%      0.0%
 flops   427 x    32 x   427         164300308480       0.0%    100.0%      0.0%
 flops   427 x    64 x   427         164300308480       0.0%    100.0%      0.0%
 flops   431 x    64 x   427         165839421440       0.0%    100.0%      0.0%
 flops   427 x    32 x   431         165839421440       0.0%    100.0%      0.0%
 flops   427 x    64 x   431         165839421440       0.0%    100.0%      0.0%
 flops   431 x    32 x   427         165839421440       0.0%    100.0%      0.0%
 flops   431 x    64 x   431         167392952320       0.0%    100.0%      0.0%
 flops   431 x    32 x   431         167392952320       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         174697712640       0.0%    100.0%      0.0%
 flops     9 x    22 x    32         174697712640       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         175021203456       0.0%    100.0%      0.0%
 flops    22 x     9 x    32         175021203456       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         226790907904       0.0%    100.0%      0.0%
 flops    22 x    22 x    32         226790907904       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%    100.0%      0.0%
 flops max/rank                    137.578432E+09       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          609915708       0.0%    100.0%      0.0%
 number of processed stacks               5472840       0.0%    100.0%      0.0%
 average stack size                                     0.0     111.4       0.0
 marketing flops                    15.646547E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             212.189184E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                 6510240
 MPI messages size (bytes):
  total size                         1.243517E+12
  min size                           0.000000E+00
  max size                           1.486088E+06
  average size                     191.009359E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               50820                        0
       128 < size <=     8192             1301256              10659889152
      8192 < size <=    32768             1625844              31963807744
     32768 < size <=   131072             1967328             214884679680
    131072 < size <=  4194304             1564992             985951934528
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               65                     12.
 MP_Allreduce        11033                     25.
 MP_Alltoall          8043                  61599.
 MP_ISend            98596                 100033.
 MP_IRecv            98596                  98808.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65382.
 MP_Allreduce         9921                    489.
 MP_Sync               492
 MP_Alltoall          1939                 944079.
 MP_SendRecv         31460                   6552.
 MP_ISendRecv        31460                   6552.
 MP_Wait             47872
 MP_comm_split          48
 MP_ISend            26114                  37861.
 MP_IRecv            26114                  37861.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.034   52.535   52.536
 qs_mol_dyn_low                       1  2.0    0.004    0.004   52.255   52.267
 qs_forces                           11  3.9    0.003    0.004   52.139   52.153
 qs_energies                         11  4.9    0.001    0.002   49.377   49.397
 scf_env_do_scf                      11  5.9    0.000    0.001   44.479   44.480
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   38.630   38.632
 velocity_verlet                     10  3.0    0.001    0.002   30.170   30.170
 dbcsr_multiply_generic            2055 12.4    0.107    0.149   19.084   19.765
 qs_scf_new_mos                      99  7.5    0.001    0.001   17.307   17.712
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   17.306   17.712
 ot_scf_mini                         99  9.5    0.002    0.003   16.159   16.507
 rebuild_ks_matrix                  110  8.3    0.000    0.001   15.504   15.899
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.015   15.503   15.898
 multiply_cannon                   2055 13.4    0.168    0.199   12.156   14.605
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.678   14.036
 multiply_cannon_loop              2055 14.4    0.175    0.281   10.874   12.668
 sum_up_and_integrate               110 10.3    0.001    0.002   10.522   10.548
 integrate_v_rspace                 110 11.3    0.003    0.004   10.503   10.527
 qs_rho_update_rho_low              110  7.6    0.001    0.001   10.254   10.286
 calculate_rho_elec                 110  8.6    0.018    0.031   10.254   10.286
 mp_waitall_1                    264348 16.4    7.184    9.656    7.184    9.656
 ot_mini                             99 10.5    0.001    0.001    8.856    9.239
 multiply_cannon_multrec          24660 15.4    5.849    8.855    5.858    8.864
 qs_ot_get_derivative                99 11.5    0.001    0.001    5.740    6.087
 init_scf_loop                       11  6.9    0.000    0.000    5.809    5.811
 grid_integrate_task_list           110 12.3    5.131    5.325    5.131    5.325
 make_m2s                          4110 13.4    0.072    0.095    4.733    5.003
 grid_collocate_task_list           110  9.6    4.587    4.817    4.587    4.817
 multiply_cannon_metrocomm3       24660 15.4    0.075    0.157    1.904    4.794
 density_rs2pw                      110  9.6    0.005    0.008    4.546    4.778
 make_images                       4110 14.4    0.158    0.207    4.243    4.492
 qs_ot_get_p                        110 10.4    0.001    0.001    3.715    4.190
 potential_pw2rs                    110 12.3    0.005    0.008    4.089    4.121
 fft_wrap_pw1pw2                   1111 11.6    0.012    0.015    3.802    4.005
 prepare_preconditioner              11  7.9    0.000    0.000    3.774    3.822
 make_preconditioner                 11  8.9    0.000    0.000    3.774    3.821
 init_scf_run                        11  5.9    0.000    0.001    3.595    3.595
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.594    3.595
 mp_waitany                       13684 13.7    3.127    3.576    3.127    3.576
 fft3d_ps                          1111 13.6    0.684    0.957    3.372    3.539
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.437    3.508
 multiply_cannon_metrocomm1       24660 15.4    0.085    0.173    2.202    3.400
 fft_wrap_pw1pw2_140                451 12.1    0.097    0.106    3.049    3.278
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    2.834    3.190
 apply_single                       110 13.6    0.000    0.001    2.834    3.190
 mp_alltoall_d11v                  2046 13.8    2.871    3.099    2.871    3.099
 make_images_data                  4110 15.4    0.053    0.082    2.571    3.063
 ot_diis_step                        99 11.5    0.006    0.009    3.061    3.061
 transfer_pw2rs                     451 13.1    0.005    0.007    3.018    3.042
 wfi_extrapolate                     11  7.9    0.001    0.001    3.025    3.025
 transfer_rs2pw                     451 10.6    0.005    0.007    2.722    2.935
 hybrid_alltoall_any               4261 16.3    0.077    0.472    2.043    2.823
 mp_sum_l                         10179 13.1    1.605    2.714    1.605    2.714
 qs_ot_get_derivative_diag           47 12.0    0.001    0.002    2.037    2.223
 mp_alltoall_z22v                  1111 15.6    1.945    2.036    1.945    2.036
 qs_ot_p2m_diag                      48 11.0    0.008    0.017    1.973    1.996
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.954    1.994
 mp_allgather_i34                  2055 14.4    0.629    1.953    0.629    1.953
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.002    1.677    1.842
 transfer_pw2rs_50                  110 14.3    0.089    0.105    1.545    1.838
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    1.750    1.754
 transfer_rs2pw_50                  110 11.6    0.128    0.145    1.496    1.537
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    1.518    1.530
 mp_sum_d                          3893 11.9    1.065    1.524    1.065    1.524
 cp_fm_cholesky_decompose            22 10.9    1.489    1.511    1.489    1.511
 rs_gather_matrices                 110 12.3    0.096    0.129    1.176    1.443
 make_images_sizes                 4110 15.4    0.005    0.011    0.910    1.442
 mp_alltoall_i44                   4110 16.4    0.905    1.438    0.905    1.438
 cp_fm_cholesky_invert               11 10.9    1.410    1.417    1.410    1.417
 calculate_dm_sparse                110  9.5    0.001    0.001    1.310    1.394
 dbcsr_complete_redistribute        325 12.2    0.150    0.183    1.222    1.343
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.089    1.224
 multiply_cannon_metrocomm4       22605 15.4    0.071    0.154    0.499    1.172
 yz_to_x                            231 14.8    0.064    0.070    1.121    1.164
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    1.155    1.157
 mp_irecv_dv                      59576 16.0    0.480    1.142    0.480    1.142
 transfer_pw2rs_140                 121 13.9    0.370    0.476    0.998    1.129
 rs_scatter_matrices                121  9.7    0.085    0.108    1.093    1.126
 cp_fm_redistribute_end              48 14.0    0.568    1.119    0.577    1.124
 cp_fm_diag_elpa_base                48 14.0    0.538    1.080    0.544    1.091
 transfer_rs2pw_140                 121 11.5    0.255    0.297    0.838    1.067
 copy_dbcsr_to_fm                   151 11.3    0.002    0.003    0.902    1.063
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(4n/36r/1t)", y=52.536000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(4n/36r/1t)", y=201.636364, yerr=1.871933
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/13/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops   360 x    32 x   422           8556134400       0.0%    100.0%      0.0%
 flops   360 x    64 x   422           8556134400       0.0%    100.0%      0.0%
 flops   378 x    32 x   422           8983941120       0.0%    100.0%      0.0%
 flops   378 x    64 x   422           8983941120       0.0%    100.0%      0.0%
 flops   382 x    64 x   422           9079009280       0.0%    100.0%      0.0%
 flops   382 x    32 x   422           9079009280       0.0%    100.0%      0.0%
 flops   458 x    32 x   422          10885304320       0.0%    100.0%      0.0%
 flops   458 x    64 x   422          10885304320       0.0%    100.0%      0.0%
 flops   471 x    32 x   422          11194275840       0.0%    100.0%      0.0%
 flops   471 x    64 x   422          11194275840       0.0%    100.0%      0.0%
 flops   480 x    64 x   422          11408179200       0.0%    100.0%      0.0%
 flops   480 x    32 x   422          11408179200       0.0%    100.0%      0.0%
 flops   493 x    32 x   422          11717150720       0.0%    100.0%      0.0%
 flops   493 x    64 x   422          11717150720       0.0%    100.0%      0.0%
 flops    32 x    64 x   422          21295267840       0.0%    100.0%      0.0%
 flops    64 x    64 x   422          21295267840       0.0%    100.0%      0.0%
 flops    32 x    32 x   422          21295267840       0.0%    100.0%      0.0%
 flops    64 x    32 x   422          21295267840       0.0%    100.0%      0.0%
 flops   449 x    32 x   422          21342801920       0.0%    100.0%      0.0%
 flops   449 x    64 x   422          21342801920       0.0%    100.0%      0.0%
 flops   360 x    32 x    32          22318940160       0.0%    100.0%      0.0%
 flops   360 x    32 x    64          22318940160       0.0%    100.0%      0.0%
 flops   360 x    64 x    32          22318940160       0.0%    100.0%      0.0%
 flops   360 x    64 x    64          22318940160       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    32 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops   378 x    32 x    32          23434887168       0.0%    100.0%      0.0%
 flops   378 x    32 x    64          23434887168       0.0%    100.0%      0.0%
 flops   378 x    64 x    32          23434887168       0.0%    100.0%      0.0%
 flops   378 x    64 x    64          23434887168       0.0%    100.0%      0.0%
 flops   382 x    64 x    64          23682875392       0.0%    100.0%      0.0%
 flops   382 x    64 x    32          23682875392       0.0%    100.0%      0.0%
 flops   382 x    32 x    32          23682875392       0.0%    100.0%      0.0%
 flops   382 x    32 x    64          23682875392       0.0%    100.0%      0.0%
 flops   458 x    32 x    32          28394651648       0.0%    100.0%      0.0%
 flops   458 x    32 x    64          28394651648       0.0%    100.0%      0.0%
 flops   458 x    64 x    32          28394651648       0.0%    100.0%      0.0%
 flops   458 x    64 x    64          28394651648       0.0%    100.0%      0.0%
 flops   400 x    32 x   422          28520448000       0.0%    100.0%      0.0%
 flops   400 x    64 x   422          28520448000       0.0%    100.0%      0.0%
 flops   471 x    32 x    32          29200613376       0.0%    100.0%      0.0%
 flops   471 x    32 x    64          29200613376       0.0%    100.0%      0.0%
 flops   471 x    64 x    32          29200613376       0.0%    100.0%      0.0%
 flops   471 x    64 x    64          29200613376       0.0%    100.0%      0.0%
 flops   480 x    64 x    64          29758586880       0.0%    100.0%      0.0%
 flops   480 x    64 x    32          29758586880       0.0%    100.0%      0.0%
 flops   480 x    32 x    32          29758586880       0.0%    100.0%      0.0%
 flops   480 x    32 x    64          29758586880       0.0%    100.0%      0.0%
 flops   493 x    32 x    32          30564548608       0.0%    100.0%      0.0%
 flops   493 x    32 x    64          30564548608       0.0%    100.0%      0.0%
 flops   493 x    64 x    32          30564548608       0.0%    100.0%      0.0%
 flops   493 x    64 x    64          30564548608       0.0%    100.0%      0.0%
 flops   360 x    32 x   418          33900134400       0.0%    100.0%      0.0%
 flops   360 x    64 x   418          33900134400       0.0%    100.0%      0.0%
 flops   378 x    32 x   418          35595141120       0.0%    100.0%      0.0%
 flops   378 x    64 x   418          35595141120       0.0%    100.0%      0.0%
 flops   382 x    64 x   418          35971809280       0.0%    100.0%      0.0%
 flops   382 x    32 x   418          35971809280       0.0%    100.0%      0.0%
 flops   458 x    32 x   418          43128504320       0.0%    100.0%      0.0%
 flops   458 x    64 x   418          43128504320       0.0%    100.0%      0.0%
 flops   471 x    32 x   418          44352675840       0.0%    100.0%      0.0%
 flops   471 x    64 x   418          44352675840       0.0%    100.0%      0.0%
 flops   480 x    64 x   418          45200179200       0.0%    100.0%      0.0%
 flops   480 x    32 x   418          45200179200       0.0%    100.0%      0.0%
 flops   493 x    32 x   418          46424350720       0.0%    100.0%      0.0%
 flops   493 x    64 x   418          46424350720       0.0%    100.0%      0.0%
 flops   360 x    32 x   431          52431667200       0.0%    100.0%      0.0%
 flops   360 x    64 x   431          52431667200       0.0%    100.0%      0.0%
 flops   378 x    32 x   431          55053250560       0.0%    100.0%      0.0%
 flops   378 x    64 x   431          55053250560       0.0%    100.0%      0.0%
 flops   382 x    64 x   431          55635824640       0.0%    100.0%      0.0%
 flops   382 x    32 x   431          55635824640       0.0%    100.0%      0.0%
 flops   449 x    32 x    32          55673356288       0.0%    100.0%      0.0%
 flops   449 x    32 x    64          55673356288       0.0%    100.0%      0.0%
 flops   449 x    64 x    32          55673356288       0.0%    100.0%      0.0%
 flops   449 x    64 x    64          55673356288       0.0%    100.0%      0.0%
 flops   458 x    32 x   431          66704732160       0.0%    100.0%      0.0%
 flops   458 x    64 x   431          66704732160       0.0%    100.0%      0.0%
 flops   471 x    32 x   431          68598097920       0.0%    100.0%      0.0%
 flops   471 x    64 x   431          68598097920       0.0%    100.0%      0.0%
 flops   480 x    64 x   431          69908889600       0.0%    100.0%      0.0%
 flops   480 x    32 x   431          69908889600       0.0%    100.0%      0.0%
 flops   493 x    32 x   431          71802255360       0.0%    100.0%      0.0%
 flops   493 x    64 x   431          71802255360       0.0%    100.0%      0.0%
 flops   400 x    32 x    32          74396467200       0.0%    100.0%      0.0%
 flops   400 x    32 x    64          74396467200       0.0%    100.0%      0.0%
 flops   400 x    64 x    32          74396467200       0.0%    100.0%      0.0%
 flops   400 x    64 x    64          74396467200       0.0%    100.0%      0.0%
 flops    32 x    64 x   418          84373667840       0.0%    100.0%      0.0%
 flops    64 x    64 x   418          84373667840       0.0%    100.0%      0.0%
 flops    32 x    32 x   418          84373667840       0.0%    100.0%      0.0%
 flops    64 x    32 x   418          84373667840       0.0%    100.0%      0.0%
 flops   449 x    32 x   418          84562001920       0.0%    100.0%      0.0%
 flops   449 x    64 x   418          84562001920       0.0%    100.0%      0.0%
 flops   400 x    32 x   418         113000448000       0.0%    100.0%      0.0%
 flops   400 x    64 x   418         113000448000       0.0%    100.0%      0.0%
 flops    32 x    64 x   431         130496593920       0.0%    100.0%      0.0%
 flops    64 x    64 x   431         130496593920       0.0%    100.0%      0.0%
 flops    32 x    32 x   431         130496593920       0.0%    100.0%      0.0%
 flops    64 x    32 x   431         130496593920       0.0%    100.0%      0.0%
 flops   449 x    32 x   431         130787880960       0.0%    100.0%      0.0%
 flops   449 x    64 x   431         130787880960       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         134590242816       0.0%    100.0%      0.0%
 flops     9 x     9 x    32         134590242816       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         174697712640       0.0%    100.0%      0.0%
 flops     9 x    22 x    32         174697712640       0.0%    100.0%      0.0%
 flops   400 x    32 x   431         174772224000       0.0%    100.0%      0.0%
 flops   400 x    64 x   431         174772224000       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         175021203456       0.0%    100.0%      0.0%
 flops    22 x     9 x    32         175021203456       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         226790907904       0.0%    100.0%      0.0%
 flops    22 x    22 x    32         226790907904       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks                388562944000     100.0%      0.0%      0.0%
 flops total                        12.930049E+12       3.0%     97.0%      0.0%
 flops max/rank                    265.896255E+09       3.3%     96.7%      0.0%
 matmuls inhomo. stacks                     71280     100.0%      0.0%      0.0%
 matmuls total                          609915708       0.0%    100.0%      0.0%
 number of processed stacks               5475744       1.3%     98.7%      0.0%
 average stack size                                     1.0     112.8       0.0
 marketing flops                    15.646547E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             258.916352E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 3107160
 MPI messages size (bytes):
  total size                         1.118966E+12
  min size                           0.000000E+00
  max size                           3.034240E+06
  average size                     360.125031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               23892                        0
       128 < size <=     8192              371640               3044474880
      8192 < size <=    32768              887412              19031326720
     32768 < size <=   131072              539952              51713409024
    131072 < size <=  4194304             1284264            1045217450048
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65473.
 MP_Allreduce         9920                    520.
 MP_Sync                52
 MP_Alltoall          1938                1990983.
 MP_SendRecv         15620                  11120.
 MP_ISendRecv        15620                  11120.
 MP_Wait             31988
 MP_comm_split          48
 MP_ISend            14300                  93624.
 MP_IRecv            14300                  93624.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.063   77.065   77.066
 qs_mol_dyn_low                       1  2.0    0.008    0.019   76.660   76.670
 qs_forces                           11  3.9    0.003    0.004   76.510   76.546
 qs_energies                         11  4.9    0.002    0.003   72.292   72.336
 scf_env_do_scf                      11  5.9    0.001    0.003   65.279   65.281
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.034   56.953   56.968
 velocity_verlet                     10  3.0    0.002    0.005   44.824   44.826
 dbcsr_multiply_generic            2055 12.4    0.152    0.161   31.301   32.327
 qs_scf_new_mos                      99  7.5    0.001    0.002   26.838   27.524
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.837   27.523
 ot_scf_mini                         99  9.5    0.003    0.004   25.132   25.677
 multiply_cannon                   2055 13.4    0.234    0.265   21.502   24.484
 rebuild_ks_matrix                  110  8.3    0.001    0.001   22.194   22.832
 qs_ks_build_kohn_sham_matrix       110  9.3    0.015    0.020   22.193   22.832
 multiply_cannon_loop              2055 14.4    0.302    0.323   19.466   21.772
 qs_ks_update_qs_env                110  7.6    0.001    0.001   19.609   20.175
 multiply_cannon_multrec          24660 15.4   14.071   19.229   14.090   19.249
 ot_mini                             99 10.5    0.001    0.001   14.102   14.702
 qs_rho_update_rho_low              110  7.6    0.001    0.001   14.085   14.115
 calculate_rho_elec                 110  8.6    0.034    0.045   14.085   14.114
 sum_up_and_integrate               110 10.3    0.002    0.005   13.771   13.795
 integrate_v_rspace                 110 11.3    0.003    0.004   13.724   13.752
 mp_waitall_1                    198528 16.4    6.579   12.887    6.579   12.887
 multiply_cannon_metrocomm3       24660 15.4    0.098    0.112    2.929    9.499
 grid_collocate_task_list           110  9.6    8.776    9.114    8.776    9.114
 grid_integrate_task_list           110 12.3    8.534    9.055    8.534    9.055
 init_scf_loop                       11  6.9    0.000    0.001    8.277    8.289
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.346    7.900
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.376    6.950
 apply_single                       110 13.6    0.001    0.001    6.376    6.950
 make_m2s                          4110 13.4    0.098    0.104    6.473    6.735
 ot_diis_step                        99 11.5    0.012    0.013    6.684    6.685
 make_images                       4110 14.4    0.470    0.554    5.510    5.883
 qs_ot_get_p                        110 10.4    0.001    0.001    4.718    5.414
 prepare_preconditioner              11  7.9    0.000    0.000    5.198    5.271
 make_preconditioner                 11  8.9    0.000    0.000    5.198    5.271
 init_scf_run                        11  5.9    0.000    0.007    5.093    5.093
 scf_env_initial_rho_setup           11  6.9    0.001    0.007    5.092    5.093
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.788    4.949
 fft_wrap_pw1pw2                   1111 11.6    0.019    0.027    4.754    4.909
 density_rs2pw                      110  9.6    0.007    0.009    4.260    4.623
 wfi_extrapolate                     11  7.9    0.001    0.002    4.461    4.461
 fft_wrap_pw1pw2_140                451 12.1    0.189    0.197    4.100    4.302
 fft3d_ps                          1111 13.6    1.440    1.750    3.883    4.070
 mp_sum_l                         10179 13.1    2.266    4.007    2.266    4.007
 multiply_cannon_metrocomm4       22605 15.4    0.100    0.112    1.418    3.875
 potential_pw2rs                    110 12.3    0.010    0.011    3.787    3.818
 mp_irecv_dv                      61724 16.0    1.327    3.810    1.327    3.810
 make_images_data                  4110 15.4    0.066    0.072    3.222    3.673
 hybrid_alltoall_any               4261 16.3    0.139    0.651    2.738    3.460
 mp_alltoall_d11v                  2046 13.8    2.831    3.171    2.831    3.171
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.838    2.910
 qs_ot_get_derivative_diag           47 12.0    0.001    0.002    2.454    2.748
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    2.535    2.541
 transfer_pw2rs                     451 13.1    0.007    0.011    2.475    2.488
 qs_ot_p2m_diag                      48 11.0    0.018    0.034    2.429    2.456
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    2.111    2.374
 mp_waitany                       14300 13.8    1.745    2.334    1.745    2.334
 cp_fm_cholesky_invert               11 10.9    2.280    2.292    2.280    2.292
 transfer_rs2pw                     451 10.6    0.007    0.011    1.944    2.237
 cp_dbcsr_syevd                      48 12.0    0.004    0.004    2.198    2.204
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.949    2.156
 mp_alltoall_z22v                  1111 15.6    1.986    2.151    1.986    2.151
 calculate_dm_sparse                110  9.5    0.001    0.001    1.942    2.119
 mp_sum_d                          3893 11.9    1.339    2.074    1.339    2.074
 mp_allgather_i34                  2055 14.4    0.550    1.813    0.550    1.813
 dbcsr_dot_sd                      1091 11.9    0.316    0.351    1.117    1.734
 dbcsr_complete_redistribute        325 12.2    0.245    0.279    1.432    1.613
 rs_gather_matrices                 110 12.3    0.171    0.188    1.297    1.604
 transfer_pw2rs_140                 121 13.9    0.493    0.564    1.506    1.601
 cp_fm_cholesky_decompose            22 10.9    1.552    1.592    1.552    1.592
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    1.554    1.555
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(4n/18r/2t)", y=77.066000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(4n/18r/2t)", y=245.090909, yerr=2.193152
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/14/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops   436 x    64 x   409          10043207680       0.0%    100.0%      0.0%
 flops   436 x    32 x   409          10043207680       0.0%    100.0%      0.0%
 flops   440 x    32 x   409          10135347200       0.0%    100.0%      0.0%
 flops   440 x    64 x   409          10135347200       0.0%    100.0%      0.0%
 flops   449 x    32 x   409          10342661120       0.0%    100.0%      0.0%
 flops   449 x    64 x   409          10342661120       0.0%    100.0%      0.0%
 flops   458 x    32 x   409          10549975040       0.0%    100.0%      0.0%
 flops   458 x    64 x   409          10549975040       0.0%    100.0%      0.0%
 flops   462 x    32 x   409          10642114560       0.0%    100.0%      0.0%
 flops   462 x    64 x   409          10642114560       0.0%    100.0%      0.0%
 flops   493 x    64 x   409          11356195840       0.0%    100.0%      0.0%
 flops   493 x    32 x   409          11356195840       0.0%    100.0%      0.0%
 flops    32 x    64 x   409          20639252480       0.0%    100.0%      0.0%
 flops    64 x    64 x   409          20639252480       0.0%    100.0%      0.0%
 flops    32 x    32 x   409          20639252480       0.0%    100.0%      0.0%
 flops    64 x    32 x   409          20639252480       0.0%    100.0%      0.0%
 flops   471 x    32 x   409          21698856960       0.0%    100.0%      0.0%
 flops   471 x    64 x   409          21698856960       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    32 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    64 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    32 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    32          23051894784       0.0%    100.0%      0.0%
 flops    64 x    32 x    64          23051894784       0.0%    100.0%      0.0%
 flops   436 x    64 x    64          27030716416       0.0%    100.0%      0.0%
 flops   436 x    64 x    32          27030716416       0.0%    100.0%      0.0%
 flops   436 x    32 x    32          27030716416       0.0%    100.0%      0.0%
 flops   436 x    32 x    64          27030716416       0.0%    100.0%      0.0%
 flops   440 x    32 x    32          27278704640       0.0%    100.0%      0.0%
 flops   440 x    32 x    64          27278704640       0.0%    100.0%      0.0%
 flops   440 x    64 x    64          27278704640       0.0%    100.0%      0.0%
 flops   440 x    64 x    32          27278704640       0.0%    100.0%      0.0%
 flops   449 x    32 x    32          27836678144       0.0%    100.0%      0.0%
 flops   449 x    32 x    64          27836678144       0.0%    100.0%      0.0%
 flops   449 x    64 x    64          27836678144       0.0%    100.0%      0.0%
 flops   449 x    64 x    32          27836678144       0.0%    100.0%      0.0%
 flops   458 x    32 x    32          28394651648       0.0%    100.0%      0.0%
 flops   458 x    32 x    64          28394651648       0.0%    100.0%      0.0%
 flops   458 x    64 x    64          28394651648       0.0%    100.0%      0.0%
 flops   458 x    64 x    32          28394651648       0.0%    100.0%      0.0%
 flops   462 x    32 x    32          28642639872       0.0%    100.0%      0.0%
 flops   462 x    32 x    64          28642639872       0.0%    100.0%      0.0%
 flops   462 x    64 x    64          28642639872       0.0%    100.0%      0.0%
 flops   462 x    64 x    32          28642639872       0.0%    100.0%      0.0%
 flops   493 x    64 x    64          30564548608       0.0%    100.0%      0.0%
 flops   493 x    64 x    32          30564548608       0.0%    100.0%      0.0%
 flops   493 x    32 x    32          30564548608       0.0%    100.0%      0.0%
 flops   493 x    32 x    64          30564548608       0.0%    100.0%      0.0%
 flops   436 x    64 x   418          30792622080       0.0%    100.0%      0.0%
 flops   436 x    32 x   418          30792622080       0.0%    100.0%      0.0%
 flops   440 x    32 x   418          31075123200       0.0%    100.0%      0.0%
 flops   440 x    64 x   418          31075123200       0.0%    100.0%      0.0%
 flops   449 x    32 x   418          31710750720       0.0%    100.0%      0.0%
 flops   449 x    64 x   418          31710750720       0.0%    100.0%      0.0%
 flops   458 x    32 x   418          32346378240       0.0%    100.0%      0.0%
 flops   458 x    64 x   418          32346378240       0.0%    100.0%      0.0%
 flops   462 x    32 x   418          32628879360       0.0%    100.0%      0.0%
 flops   462 x    64 x   418          32628879360       0.0%    100.0%      0.0%
 flops   360 x    64 x   409          33170227200       0.0%    100.0%      0.0%
 flops   360 x    32 x   409          33170227200       0.0%    100.0%      0.0%
 flops   493 x    64 x   418          34818263040       0.0%    100.0%      0.0%
 flops   493 x    32 x   418          34818263040       0.0%    100.0%      0.0%
 flops   471 x    32 x    32          58401226752       0.0%    100.0%      0.0%
 flops   471 x    32 x    64          58401226752       0.0%    100.0%      0.0%
 flops   471 x    64 x    64          58401226752       0.0%    100.0%      0.0%
 flops   471 x    64 x    32          58401226752       0.0%    100.0%      0.0%
 flops    32 x    64 x   418          63280250880       0.0%    100.0%      0.0%
 flops    64 x    64 x   418          63280250880       0.0%    100.0%      0.0%
 flops    32 x    32 x   418          63280250880       0.0%    100.0%      0.0%
 flops    64 x    32 x   418          63280250880       0.0%    100.0%      0.0%
 flops   471 x    32 x   418          66529013760       0.0%    100.0%      0.0%
 flops   471 x    64 x   418          66529013760       0.0%    100.0%      0.0%
 flops   436 x    64 x   431          74084003840       0.0%    100.0%      0.0%
 flops   436 x    32 x   431          74084003840       0.0%    100.0%      0.0%
 flops   440 x    32 x   431          74763673600       0.0%    100.0%      0.0%
 flops   440 x    64 x   431          74763673600       0.0%    100.0%      0.0%
 flops   449 x    32 x   431          76292930560       0.0%    100.0%      0.0%
 flops   449 x    64 x   431          76292930560       0.0%    100.0%      0.0%
 flops   458 x    32 x   431          77822187520       0.0%    100.0%      0.0%
 flops   458 x    64 x   431          77822187520       0.0%    100.0%      0.0%
 flops   462 x    32 x   431          78501857280       0.0%    100.0%      0.0%
 flops   462 x    64 x   431          78501857280       0.0%    100.0%      0.0%
 flops   493 x    64 x   431          83769297920       0.0%    100.0%      0.0%
 flops   493 x    32 x   431          83769297920       0.0%    100.0%      0.0%
 flops   360 x    64 x    64          89275760640       0.0%    100.0%      0.0%
 flops   360 x    64 x    32          89275760640       0.0%    100.0%      0.0%
 flops   360 x    32 x    32          89275760640       0.0%    100.0%      0.0%
 flops   360 x    32 x    64          89275760640       0.0%    100.0%      0.0%
 flops   360 x    64 x   418         101700403200       0.0%    100.0%      0.0%
 flops   360 x    32 x   418         101700403200       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         134590242816       0.0%    100.0%      0.0%
 flops     9 x     9 x    32         134590242816       0.0%    100.0%      0.0%
 flops    32 x    64 x   431         152246026240       0.0%    100.0%      0.0%
 flops    64 x    64 x   431         152246026240       0.0%    100.0%      0.0%
 flops    32 x    32 x   431         152246026240       0.0%    100.0%      0.0%
 flops    64 x    32 x   431         152246026240       0.0%    100.0%      0.0%
 flops   471 x    32 x   431         160062228480       0.0%    100.0%      0.0%
 flops   471 x    64 x   431         160062228480       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         174697712640       0.0%    100.0%      0.0%
 flops     9 x    22 x    32         174697712640       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         175021203456       0.0%    100.0%      0.0%
 flops    22 x     9 x    32         175021203456       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         226790907904       0.0%    100.0%      0.0%
 flops    22 x    22 x    32         226790907904       0.0%    100.0%      0.0%
 flops   360 x    64 x   431         244681113600       0.0%    100.0%      0.0%
 flops   360 x    32 x   431         244681113600       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks                415276646400     100.0%      0.0%      0.0%
 flops total                        12.956763E+12       3.2%     96.8%      0.0%
 flops max/rank                    393.280399E+09       3.4%     96.6%      0.0%
 matmuls inhomo. stacks                     71280     100.0%      0.0%      0.0%
 matmuls total                          609915708       0.0%    100.0%      0.0%
 number of processed stacks               5475744       1.3%     98.7%      0.0%
 average stack size                                     1.0     112.8       0.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             304.934912E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3521                  65581.
 MP_Allreduce         9919                    558.
 MP_Sync                52
 MP_Alltoall          1717                2433540.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_comm_split          48
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.041   73.136   73.197
 qs_mol_dyn_low                       1  2.0    0.011    0.020   72.371   72.850
 qs_forces                           11  3.9    0.003    0.003   72.034   72.105
 qs_energies                         11  4.9    0.001    0.002   68.387   68.452
 scf_env_do_scf                      11  5.9    0.000    0.002   61.767   61.818
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.023   53.106   53.153
 velocity_verlet                     10  3.0    0.003    0.006   42.667   42.710
 dbcsr_multiply_generic            2055 12.4    0.152    0.207   31.316   32.465
 qs_scf_new_mos                      99  7.5    0.001    0.001   28.063   28.614
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   28.062   28.613
 ot_scf_mini                         99  9.5    0.003    0.004   26.313   26.821
 multiply_cannon                   2055 13.4    0.230    0.272   20.981   24.686
 multiply_cannon_loop              2055 14.4    0.276    0.389   19.150   22.122
 multiply_cannon_multrec          24660 15.4   12.575   19.930   12.594   19.949
 rebuild_ks_matrix                  110  8.3    0.001    0.001   18.648   19.332
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.017   18.647   19.332
 qs_ks_update_qs_env                110  7.6    0.001    0.001   16.482   17.104
 mp_waitall_1                    176588 16.5    7.499   15.523    7.499   15.523
 ot_mini                             99 10.5    0.001    0.001   14.455   15.001
 multiply_cannon_metrocomm3       24660 15.4    0.097    0.195    4.180   11.764
 qs_rho_update_rho_low              110  7.6    0.001    0.001   11.530   11.549
 calculate_rho_elec                 110  8.6    0.049    0.059   11.530   11.548
 sum_up_and_integrate               110 10.3    0.001    0.003   11.185   11.240
 integrate_v_rspace                 110 11.3    0.003    0.004   11.156   11.225
 qs_ot_get_derivative                99 11.5    0.001    0.002    8.134    8.645
 init_scf_loop                       11  6.9    0.000    0.000    8.613    8.620
 grid_integrate_task_list           110 12.3    7.063    7.412    7.063    7.412
 grid_collocate_task_list           110  9.6    6.884    7.320    6.884    7.320
 make_m2s                          4110 13.4    0.099    0.130    6.731    7.089
 apply_preconditioner_dbcsr         110 12.6    0.000    0.001    5.822    6.312
 apply_single                       110 13.6    0.000    0.001    5.822    6.312
 ot_diis_step                        99 11.5    0.013    0.015    6.214    6.220
 qs_ot_get_p                        110 10.4    0.001    0.001    5.426    6.125
 prepare_preconditioner              11  7.9    0.000    0.000    5.920    5.992
 make_preconditioner                 11  8.9    0.000    0.000    5.920    5.992
 make_images                       4110 14.4    0.464    0.542    5.727    5.978
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.482    5.679
 init_scf_run                        11  5.9    0.000    0.003    4.698    4.701
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    4.697    4.701
 density_rs2pw                      110  9.6    0.005    0.009    3.762    4.594
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.018    4.152    4.467
 wfi_extrapolate                     11  7.9    0.001    0.001    4.084    4.087
 mp_sum_l                         10179 13.1    2.564    4.060    2.564    4.060
 fft3d_ps                          1111 13.6    1.108    1.461    3.480    4.037
 multiply_cannon_metrocomm4       22605 15.4    0.098    0.201    1.727    3.974
 mp_irecv_dv                      57340 16.2    1.597    3.831    1.597    3.831
 fft_wrap_pw1pw2_140                451 12.1    0.140    0.167    3.537    3.734
 make_images_data                  4110 15.4    0.066    0.110    3.171    3.550
 hybrid_alltoall_any               4261 16.3    0.117    0.434    2.684    3.122
 qs_ot_get_derivative_diag           47 12.0    0.001    0.002    2.790    3.073
 potential_pw2rs                    110 12.3    0.010    0.014    2.983    3.061
 mp_alltoall_d11v                  2046 13.8    2.450    3.060    2.450    3.060
 mp_alltoall_z22v                  1111 15.6    2.104    2.915    2.104    2.915
 mp_waitany                       10164 13.8    1.782    2.866    1.782    2.866
 qs_ot_p2m_diag                      48 11.0    0.026    0.044    2.769    2.793
 transfer_rs2pw                     451 10.6    0.006    0.007    1.859    2.731
 cp_fm_cholesky_invert               11 10.9    2.625    2.643    2.625    2.643
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    2.315    2.553
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    2.458    2.465
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.385    2.447
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    2.385    2.389
 mp_sum_d                          3893 11.9    1.445    2.298    1.445    2.298
 calculate_dm_sparse                110  9.5    0.001    0.001    1.976    2.094
 transfer_rs2pw_140                 121 11.5    0.227    0.268    1.198    2.059
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.821    2.045
 transfer_pw2rs                     451 13.1    0.005    0.007    1.831    1.848
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    1.831    1.833
 cp_fm_redistribute_end              48 14.0    0.908    1.799    0.914    1.802
 cp_fm_diag_elpa_base                48 14.0    0.796    1.664    0.880    1.767
 make_images_sizes                 4110 15.4    0.006    0.013    1.176    1.762
 mp_alltoall_i44                   4110 16.4    1.170    1.757    1.170    1.757
 dbcsr_complete_redistribute        325 12.2    0.277    0.322    1.436    1.712
 dbcsr_dot_sd                      1091 11.9    0.277    0.351    1.180    1.689
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.587    1.683
 yz_to_x                            451 14.2    0.085    0.093    1.215    1.646
 cp_fm_cholesky_decompose            22 10.9    1.568    1.635    1.568    1.635
 mp_allgather_i34                  2055 14.4    0.720    1.607    0.720    1.607
 rs_gather_matrices                 110 12.3    0.124    0.144    1.029    1.552
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(4n/12r/3t)", y=73.197000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(4n/12r/3t)", y=285.363636, yerr=3.170108
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/15/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops    64 x    64 x    64           1440743424       0.0%    100.0%      0.0%
 flops   151 x    64 x    64           2340388864       0.0%    100.0%      0.0%
 flops   173 x    64 x    64           2681372672       0.0%    100.0%      0.0%
 flops   178 x    64 x    64           2758868992       0.0%    100.0%      0.0%
 flops   271 x    64 x    64           4200300544       0.0%    100.0%      0.0%
 flops    64 x    96 x    64           4322230272       0.0%    100.0%      0.0%
 flops    64 x    64 x    96           4322230272       0.0%    100.0%      0.0%
 flops   151 x    64 x    96           7021166592       0.0%    100.0%      0.0%
 flops   151 x    96 x    64           7021166592       0.0%    100.0%      0.0%
 flops   151 x    64 x   849           7220167680       0.0%    100.0%      0.0%
 flops   151 x    64 x   853           7254184960       0.0%    100.0%      0.0%
 flops   151 x    64 x   858           7296706560       0.0%    100.0%      0.0%
 flops   169 x    64 x    64           7858126848       0.0%    100.0%      0.0%
 flops   173 x    64 x    96           8044118016       0.0%    100.0%      0.0%
 flops   173 x    96 x    64           8044118016       0.0%    100.0%      0.0%
 flops   173 x    64 x   849           8272112640       0.0%    100.0%      0.0%
 flops   178 x    64 x    96           8276606976       0.0%    100.0%      0.0%
 flops   178 x    96 x    64           8276606976       0.0%    100.0%      0.0%
 flops   173 x    64 x   853           8311086080       0.0%    100.0%      0.0%
 flops   173 x    64 x   858           8359802880       0.0%    100.0%      0.0%
 flops   178 x    64 x   849           8511191040       0.0%    100.0%      0.0%
 flops   178 x    64 x   853           8551290880       0.0%    100.0%      0.0%
 flops   178 x    64 x   858           8601415680       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          10085203968       0.0%    100.0%      0.0%
 flops   218 x    64 x    64          10136518656       0.0%    100.0%      0.0%
 flops    64 x    64 x   849          10710712320       0.0%    100.0%      0.0%
 flops    64 x    64 x   853          10761175040       0.0%    100.0%      0.0%
 flops    64 x    64 x   858          10824253440       0.0%    100.0%      0.0%
 flops   271 x    96 x    64          12600901632       0.0%    100.0%      0.0%
 flops   271 x    64 x    96          12600901632       0.0%    100.0%      0.0%
 flops   209 x    64 x    64          12957384704       0.0%    100.0%      0.0%
 flops   271 x    64 x   849          12958049280       0.0%    100.0%      0.0%
 flops    64 x    96 x    96          12966690816       0.0%    100.0%      0.0%
 flops   271 x    64 x   853          13019100160       0.0%    100.0%      0.0%
 flops   271 x    64 x   858          13095413760       0.0%    100.0%      0.0%
 flops   151 x    96 x    96          21063499776       0.0%    100.0%      0.0%
 flops   151 x    96 x   849          21660503040       0.0%    100.0%      0.0%
 flops   151 x    96 x   853          21762554880       0.0%    100.0%      0.0%
 flops   151 x    96 x   858          21890119680       0.0%    100.0%      0.0%
 flops   169 x    96 x    64          23574380544       0.0%    100.0%      0.0%
 flops   169 x    64 x    96          23574380544       0.0%    100.0%      0.0%
 flops   173 x    96 x    96          24132354048       0.0%    100.0%      0.0%
 flops   169 x    64 x   849          24242549760       0.0%    100.0%      0.0%
 flops   169 x    64 x   853          24356766720       0.0%    100.0%      0.0%
 flops   169 x    64 x   858          24499537920       0.0%    100.0%      0.0%
 flops   173 x    96 x   849          24816337920       0.0%    100.0%      0.0%
 flops   178 x    96 x    96          24829820928       0.0%    100.0%      0.0%
 flops   173 x    96 x   853          24933258240       0.0%    100.0%      0.0%
 flops   231 x    64 x    64          25062309888       0.0%    100.0%      0.0%
 flops   173 x    96 x   858          25079408640       0.0%    100.0%      0.0%
 flops   178 x    96 x   849          25533573120       0.0%    100.0%      0.0%
 flops   178 x    96 x   853          25653872640       0.0%    100.0%      0.0%
 flops   178 x    96 x   858          25804247040       0.0%    100.0%      0.0%
 flops    32 x    96 x    64          30255611904       0.0%    100.0%      0.0%
 flops    32 x    64 x    96          30255611904       0.0%    100.0%      0.0%
 flops   218 x    64 x    96          30409555968       0.0%    100.0%      0.0%
 flops   218 x    96 x    64          30409555968       0.0%    100.0%      0.0%
 flops   218 x    64 x   849          31271454720       0.0%    100.0%      0.0%
 flops   218 x    64 x   853          31418787840       0.0%    100.0%      0.0%
 flops   218 x    64 x   858          31602954240       0.0%    100.0%      0.0%
 flops    64 x    96 x   849          32132136960       0.0%    100.0%      0.0%
 flops    64 x    96 x   853          32283525120       0.0%    100.0%      0.0%
 flops    64 x    96 x   858          32472760320       0.0%    100.0%      0.0%
 flops   271 x    96 x    96          37802704896       0.0%    100.0%      0.0%
 flops   209 x    96 x    64          38872154112       0.0%    100.0%      0.0%
 flops   209 x    64 x    96          38872154112       0.0%    100.0%      0.0%
 flops   271 x    96 x   849          38874147840       0.0%    100.0%      0.0%
 flops   271 x    96 x   853          39057300480       0.0%    100.0%      0.0%
 flops   271 x    96 x   858          39286241280       0.0%    100.0%      0.0%
 flops   209 x    64 x   849          39973908480       0.0%    100.0%      0.0%
 flops   209 x    64 x   853          40162242560       0.0%    100.0%      0.0%
 flops   209 x    64 x   858          40397660160       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          67295121408       0.0%    100.0%      0.0%
 flops   169 x    96 x    96          70723141632       0.0%    100.0%      0.0%
 flops   169 x    96 x   849          72727649280       0.0%    100.0%      0.0%
 flops   169 x    96 x   853          73070300160       0.0%    100.0%      0.0%
 flops   169 x    96 x   858          73498613760       0.0%    100.0%      0.0%
 flops    32 x    64 x   849          74974986240       0.0%    100.0%      0.0%
 flops   231 x    64 x    96          75186929664       0.0%    100.0%      0.0%
 flops   231 x    96 x    64          75186929664       0.0%    100.0%      0.0%
 flops    32 x    64 x   853          75328225280       0.0%    100.0%      0.0%
 flops    32 x    64 x   858          75769774080       0.0%    100.0%      0.0%
 flops   231 x    64 x   849          77317954560       0.0%    100.0%      0.0%
 flops   231 x    64 x   853          77682232320       0.0%    100.0%      0.0%
 flops   231 x    64 x   858          78137579520       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          87348856320       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          87510601728       0.0%    100.0%      0.0%
 flops    32 x    96 x    96          90766835712       0.0%    100.0%      0.0%
 flops   218 x    96 x    96          91228667904       0.0%    100.0%      0.0%
 flops   218 x    96 x   849          93814364160       0.0%    100.0%      0.0%
 flops   218 x    96 x   853          94256363520       0.0%    100.0%      0.0%
 flops   218 x    96 x   858          94808862720       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         113395453952       0.0%    100.0%      0.0%
 flops   209 x    96 x    96         116616462336       0.0%    100.0%      0.0%
 flops   209 x    96 x   849         119921725440       0.0%    100.0%      0.0%
 flops   209 x    96 x   853         120486727680       0.0%    100.0%      0.0%
 flops   209 x    96 x   858         121192980480       0.0%    100.0%      0.0%
 flops     9 x     9 x    96         201885364224       0.0%    100.0%      0.0%
 flops    32 x    96 x   849         224924958720       0.0%    100.0%      0.0%
 flops   231 x    96 x    96         225560788992       0.0%    100.0%      0.0%
 flops    32 x    96 x   853         225984675840       0.0%    100.0%      0.0%
 flops    32 x    96 x   858         227309322240       0.0%    100.0%      0.0%
 flops   231 x    96 x   849         231953863680       0.0%    100.0%      0.0%
 flops   231 x    96 x   853         233046696960       0.0%    100.0%      0.0%
 flops   231 x    96 x   858         234412738560       0.0%    100.0%      0.0%
 flops     9 x    22 x    96         262046568960       0.0%    100.0%      0.0%
 flops    22 x     9 x    96         262531805184       0.0%    100.0%      0.0%
 flops    22 x    22 x    96         340186361856       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks                629542526976     100.0%      0.0%      0.0%
 flops total                        12.909090E+12       4.9%     95.1%      0.0%
 flops max/rank                    451.741913E+09       9.0%     91.0%      0.0%
 matmuls inhomo. stacks                     62964     100.0%      0.0%      0.0%
 matmuls total                          562477038       0.0%    100.0%      0.0%
 number of processed stacks               2497330       2.5%     97.5%      0.0%
 average stack size                                     1.0     231.0       0.0
 marketing flops                    15.646547E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             350.121984E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  739800
 MPI messages size (bytes):
  total size                       565.223162E+09
  min size                           0.000000E+00
  max size                           5.889312E+06
  average size                     764.021562E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                5610                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               37270               1217658880
     32768 < size <=   131072              295520              18156748800
    131072 < size <=  4194304              335340             195349708800
   4194304 < size <= 16777216               66060             350485115840
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast              115                     12.
 MP_Allreduce        11133                     25.
 MP_Alltoall          8043                 133840.
 MP_ISend            49276                 334981.
 MP_IRecv            49276                 330552.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66308.
 MP_Allreduce         9775                    564.
 MP_Sync                52
 MP_Alltoall          1717                3889290.
 MP_SendRecv          7700                  27936.
 MP_ISendRecv         7700                  27936.
 MP_Wait             17864
 MP_ISend             8316                 219755.
 MP_IRecv             8316                 219755.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.087   75.428   75.433
 qs_mol_dyn_low                       1  2.0    0.013    0.024   74.881   74.890
 qs_forces                           11  3.9    0.005    0.012   74.716   74.759
 qs_energies                         11  4.9    0.001    0.002   70.301   70.358
 scf_env_do_scf                      11  5.9    0.001    0.003   63.011   63.022
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.023   54.890   54.896
 velocity_verlet                     10  3.0    0.002    0.006   44.387   44.390
 dbcsr_multiply_generic            2055 12.4    0.142    0.147   28.707   29.547
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.664   26.086
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.663   26.086
 ot_scf_mini                         99  9.5    0.003    0.003   23.752   24.156
 rebuild_ks_matrix                  110  8.3    0.001    0.001   20.615   21.145
 qs_ks_build_kohn_sham_matrix       110  9.3    0.016    0.018   20.614   21.144
 multiply_cannon                   2055 13.4    0.217    0.235   18.692   20.574
 qs_ks_update_qs_env                110  7.6    0.001    0.001   18.223   18.690
 multiply_cannon_loop              2055 14.4    0.157    0.167   16.376   18.208
 qs_rho_update_rho_low              110  7.6    0.001    0.001   14.449   14.539
 calculate_rho_elec                 110  8.6    0.065    0.073   14.449   14.538
 multiply_cannon_multrec          12330 15.4   12.007   14.397   12.026   14.417
 ot_mini                             99 10.5    0.001    0.002   12.853   13.299
 sum_up_and_integrate               110 10.3    0.003    0.006   12.881   12.908
 integrate_v_rspace                 110 11.3    0.003    0.004   12.834   12.863
 mp_waitall_1                    141068 16.5    6.206   10.030    6.206   10.030
 grid_collocate_task_list           110  9.6    9.512    9.802    9.512    9.802
 grid_integrate_task_list           110 12.3    8.606    8.977    8.606    8.977
 init_scf_loop                       11  6.9    0.000    0.000    8.057    8.061
 qs_ot_get_derivative                99 11.5    0.001    0.002    6.988    7.404
 make_m2s                          4110 13.4    0.082    0.088    6.727    7.175
 make_images                       4110 14.4    0.663    0.844    5.848    6.290
 apply_preconditioner_dbcsr         110 12.6    0.000    0.001    5.592    6.033
 apply_single                       110 13.6    0.001    0.001    5.592    6.032
 ot_diis_step                        99 11.5    0.014    0.016    5.828    5.829
 qs_ot_get_p                        110 10.4    0.001    0.001    5.202    5.730
 multiply_cannon_metrocomm3       12330 15.4    0.040    0.043    1.750    5.282
 prepare_preconditioner              11  7.9    0.000    0.000    5.181    5.226
 make_preconditioner                 11  8.9    0.000    0.000    5.181    5.225
 init_scf_run                        11  5.9    0.000    0.006    4.892    4.892
 scf_env_initial_rho_setup           11  6.9    0.000    0.005    4.891    4.892
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.720    4.795
 fft_wrap_pw1pw2                   1111 11.6    0.017    0.028    4.595    4.662
 wfi_extrapolate                     11  7.9    0.001    0.001    4.237    4.237
 fft_wrap_pw1pw2_140                451 12.1    0.212    0.230    3.978    4.113
 density_rs2pw                      110  9.6    0.006    0.006    3.852    4.113
 make_images_data                  4110 15.4    0.056    0.065    3.328    3.903
 hybrid_alltoall_any               4261 16.3    0.184    1.014    3.180    3.854
 fft3d_ps                          1111 13.6    1.578    1.666    3.639    3.710
 mp_alltoall_d11v                  2046 13.8    3.188    3.449    3.188    3.449
 mp_sum_l                         10179 13.1    2.043    3.241    2.043    3.241
 potential_pw2rs                    110 12.3    0.014    0.017    3.025    3.054
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.696    2.762
 qs_ot_p2m_diag                      48 11.0    0.034    0.048    2.693    2.710
 multiply_cannon_metrocomm1       12330 15.4    0.046    0.048    1.322    2.527
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.251    2.488
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    2.473    2.474
 mp_allgather_i34                  2055 14.4    0.974    2.412    0.974    2.412
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    2.213    2.408
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    2.353    2.359
 cp_fm_cholesky_invert               11 10.9    2.316    2.326    2.316    2.326
 calculate_dm_sparse                110  9.5    0.001    0.001    2.159    2.301
 transfer_rs2pw                     451 10.6    0.006    0.007    1.733    2.207
 mp_waitany                        8316 13.8    1.631    2.118    1.631    2.118
 mp_irecv_dv                      30428 16.1    0.922    2.047    0.922    2.047
 multiply_cannon_metrocomm4       10275 15.4    0.039    0.042    0.899    1.912
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.822    1.866
 mp_alltoall_z22v                  1111 15.6    1.724    1.843    1.724    1.843
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.692    1.826
 transfer_pw2rs                     451 13.1    0.006    0.007    1.756    1.769
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    1.764    1.766
 cp_fm_diag_elpa_base                48 14.0    1.721    1.724    1.758    1.758
 dbcsr_complete_redistribute        325 12.2    0.369    0.435    1.572    1.659
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.502    1.644
 transfer_rs2pw_140                 121 11.5    0.236    0.273    1.150    1.609
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.374    1.603
 mp_sum_d                          3893 11.9    1.161    1.543    1.161    1.543
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(4n/9r/4t)", y=75.433000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(4n/9r/4t)", y=330.818182, yerr=4.281422
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/16/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops   129 x    64 x   409           1485749760       0.0%    100.0%      0.0%
 flops   151 x    64 x   409           1739133440       0.0%    100.0%      0.0%
 flops   174 x    64 x   409           2004034560       0.0%    100.0%      0.0%
 flops   200 x    64 x   409           2303488000       0.0%    100.0%      0.0%
 flops   209 x    64 x   409           2407144960       0.0%    100.0%      0.0%
 flops   218 x    64 x   409           2510801920       0.0%    100.0%      0.0%
 flops   160 x    64 x   409           3685580800       0.0%    100.0%      0.0%
 flops   129 x    64 x    32           3998810112       0.0%    100.0%      0.0%
 flops   129 x    64 x    64           3998810112       0.0%    100.0%      0.0%
 flops   187 x    64 x   409           4307522560       0.0%    100.0%      0.0%
 flops   129 x    96 x   409           4457249280       0.0%    100.0%      0.0%
 flops   129 x    64 x   418           4555330560       0.0%    100.0%      0.0%
 flops   151 x    64 x    32           4680777728       0.0%    100.0%      0.0%
 flops   151 x    64 x    64           4680777728       0.0%    100.0%      0.0%
 flops    64 x    64 x   409           5159813120       0.0%    100.0%      0.0%
 flops   151 x    96 x   409           5217400320       0.0%    100.0%      0.0%
 flops   231 x    64 x   409           5321057280       0.0%    100.0%      0.0%
 flops   151 x    64 x   418           5332208640       0.0%    100.0%      0.0%
 flops   174 x    64 x    32           5393743872       0.0%    100.0%      0.0%
 flops   174 x    64 x    64           5393743872       0.0%    100.0%      0.0%
 flops    64 x    64 x    32           5762973696       0.0%    100.0%      0.0%
 flops    64 x    64 x    64           5762973696       0.0%    100.0%      0.0%
 flops   174 x    96 x   409           6012103680       0.0%    100.0%      0.0%
 flops   262 x    64 x   409           6035138560       0.0%    100.0%      0.0%
 flops   174 x    64 x   418           6144399360       0.0%    100.0%      0.0%
 flops   200 x    64 x    32           6199705600       0.0%    100.0%      0.0%
 flops   200 x    64 x    64           6199705600       0.0%    100.0%      0.0%
 flops   209 x    64 x    32           6478692352       0.0%    100.0%      0.0%
 flops   209 x    64 x    64           6478692352       0.0%    100.0%      0.0%
 flops   218 x    64 x    32           6757679104       0.0%    100.0%      0.0%
 flops   218 x    64 x    64           6757679104       0.0%    100.0%      0.0%
 flops   200 x    96 x   409           6910464000       0.0%    100.0%      0.0%
 flops   200 x    64 x   418           7062528000       0.0%    100.0%      0.0%
 flops   209 x    96 x   409           7221434880       0.0%    100.0%      0.0%
 flops   209 x    64 x   418           7380341760       0.0%    100.0%      0.0%
 flops   218 x    96 x   409           7532405760       0.0%    100.0%      0.0%
 flops   218 x    64 x   418           7698155520       0.0%    100.0%      0.0%
 flops   160 x    64 x    32           9919528960       0.0%    100.0%      0.0%
 flops   160 x    64 x    64           9919528960       0.0%    100.0%      0.0%
 flops   129 x    64 x   431          10959674880       0.0%    100.0%      0.0%
 flops   160 x    96 x   409          11056742400       0.0%    100.0%      0.0%
 flops   160 x    64 x   418          11300044800       0.0%    100.0%      0.0%
 flops   187 x    64 x    32          11593449472       0.0%    100.0%      0.0%
 flops   187 x    64 x    64          11593449472       0.0%    100.0%      0.0%
 flops   129 x    96 x    64          11996430336       0.0%    100.0%      0.0%
 flops   129 x    96 x    32          11996430336       0.0%    100.0%      0.0%
 flops   151 x    64 x   431          12828766720       0.0%    100.0%      0.0%
 flops   187 x    96 x   409          12922567680       0.0%    100.0%      0.0%
 flops   187 x    64 x   418          13206927360       0.0%    100.0%      0.0%
 flops   129 x    96 x   418          13665991680       0.0%    100.0%      0.0%
 flops   151 x    96 x    64          14042333184       0.0%    100.0%      0.0%
 flops   151 x    96 x    32          14042333184       0.0%    100.0%      0.0%
 flops   231 x    64 x    32          14321319936       0.0%    100.0%      0.0%
 flops   231 x    64 x    64          14321319936       0.0%    100.0%      0.0%
 flops   174 x    64 x   431          14782817280       0.0%    100.0%      0.0%
 flops    32 x    64 x   409          15479439360       0.0%    100.0%      0.0%
 flops    64 x    96 x   409          15479439360       0.0%    100.0%      0.0%
 flops    64 x    64 x   418          15820062720       0.0%    100.0%      0.0%
 flops   231 x    96 x   409          15963171840       0.0%    100.0%      0.0%
 flops   151 x    96 x   418          15996625920       0.0%    100.0%      0.0%
 flops   174 x    96 x    64          16181231616       0.0%    100.0%      0.0%
 flops   174 x    96 x    32          16181231616       0.0%    100.0%      0.0%
 flops   262 x    64 x    32          16243228672       0.0%    100.0%      0.0%
 flops   262 x    64 x    64          16243228672       0.0%    100.0%      0.0%
 flops   231 x    64 x   418          16314439680       0.0%    100.0%      0.0%
 flops   200 x    64 x   431          16991744000       0.0%    100.0%      0.0%
 flops    32 x    64 x    32          17288921088       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          17288921088       0.0%    100.0%      0.0%
 flops    64 x    96 x    64          17288921088       0.0%    100.0%      0.0%
 flops    64 x    96 x    32          17288921088       0.0%    100.0%      0.0%
 flops   209 x    64 x   431          17756372480       0.0%    100.0%      0.0%
 flops   262 x    96 x   409          18105415680       0.0%    100.0%      0.0%
 flops   174 x    96 x   418          18433198080       0.0%    100.0%      0.0%
 flops   262 x    64 x   418          18503823360       0.0%    100.0%      0.0%
 flops   218 x    64 x   431          18521000960       0.0%    100.0%      0.0%
 flops   200 x    96 x    64          18599116800       0.0%    100.0%      0.0%
 flops   200 x    96 x    32          18599116800       0.0%    100.0%      0.0%
 flops   209 x    96 x    64          19436077056       0.0%    100.0%      0.0%
 flops   209 x    96 x    32          19436077056       0.0%    100.0%      0.0%
 flops   218 x    96 x    64          20273037312       0.0%    100.0%      0.0%
 flops   218 x    96 x    32          20273037312       0.0%    100.0%      0.0%
 flops   200 x    96 x   418          21187584000       0.0%    100.0%      0.0%
 flops   209 x    96 x   418          22141025280       0.0%    100.0%      0.0%
 flops   218 x    96 x   418          23094466560       0.0%    100.0%      0.0%
 flops   160 x    64 x   431          27186790400       0.0%    100.0%      0.0%
 flops   160 x    96 x    64          29758586880       0.0%    100.0%      0.0%
 flops   160 x    96 x    32          29758586880       0.0%    100.0%      0.0%
 flops   187 x    64 x   431          31774561280       0.0%    100.0%      0.0%
 flops   129 x    96 x   431          32879024640       0.0%    100.0%      0.0%
 flops   160 x    96 x   418          33900134400       0.0%    100.0%      0.0%
 flops   187 x    96 x    64          34780348416       0.0%    100.0%      0.0%
 flops   187 x    96 x    32          34780348416       0.0%    100.0%      0.0%
 flops    64 x    64 x   431          38061506560       0.0%    100.0%      0.0%
 flops   151 x    96 x   431          38486300160       0.0%    100.0%      0.0%
 flops   231 x    64 x   431          39250928640       0.0%    100.0%      0.0%
 flops   187 x    96 x   418          39620782080       0.0%    100.0%      0.0%
 flops   231 x    96 x    64          42963959808       0.0%    100.0%      0.0%
 flops   231 x    96 x    32          42963959808       0.0%    100.0%      0.0%
 flops   174 x    96 x   431          44348451840       0.0%    100.0%      0.0%
 flops   262 x    64 x   431          44518369280       0.0%    100.0%      0.0%
 flops    32 x    96 x   409          46438318080       0.0%    100.0%      0.0%
 flops    32 x    64 x   418          47460188160       0.0%    100.0%      0.0%
 flops    64 x    96 x   418          47460188160       0.0%    100.0%      0.0%
 flops   262 x    96 x    64          48729686016       0.0%    100.0%      0.0%
 flops   262 x    96 x    32          48729686016       0.0%    100.0%      0.0%
 flops   231 x    96 x   418          48943319040       0.0%    100.0%      0.0%
 flops   200 x    96 x   431          50975232000       0.0%    100.0%      0.0%
 flops    32 x    96 x    64          51866763264       0.0%    100.0%      0.0%
 flops    32 x    96 x    32          51866763264       0.0%    100.0%      0.0%
 flops   209 x    96 x   431          53269117440       0.0%    100.0%      0.0%
 flops   262 x    96 x   418          55511470080       0.0%    100.0%      0.0%
 flops   218 x    96 x   431          55563002880       0.0%    100.0%      0.0%
 flops   160 x    96 x   431          81560371200       0.0%    100.0%      0.0%
 flops   187 x    96 x   431          95323683840       0.0%    100.0%      0.0%
 flops    32 x    64 x   431         114184519680       0.0%    100.0%      0.0%
 flops    64 x    96 x   431         114184519680       0.0%    100.0%      0.0%
 flops   231 x    96 x   431         117752785920       0.0%    100.0%      0.0%
 flops   262 x    96 x   431         133555107840       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         134590242816       0.0%    100.0%      0.0%
 flops     9 x     9 x    32         134590242816       0.0%    100.0%      0.0%
 flops    32 x    96 x   418         142380564480       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         174697712640       0.0%    100.0%      0.0%
 flops     9 x    22 x    32         174697712640       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         175021203456       0.0%    100.0%      0.0%
 flops    22 x     9 x    32         175021203456       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         226790907904       0.0%    100.0%      0.0%
 flops    22 x    22 x    32         226790907904       0.0%    100.0%      0.0%
 flops    32 x    96 x   431         342553559040       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks               2770741067776     100.0%      0.0%      0.0%
 flops total                        13.483664E+12      20.5%     79.5%      0.0%
 flops max/rank                    678.224219E+09      23.3%     76.7%      0.0%
 matmuls inhomo. stacks                    461340     100.0%      0.0%      0.0%
 matmuls total                          609143868       0.1%     99.9%      0.0%
 number of processed stacks               4707072       9.8%     90.2%      0.0%
 average stack size                                     1.0     143.4       0.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             453.808128E+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    0.017    0.037   86.565   86.652
 qs_mol_dyn_low                       1  2.0    0.011    0.020   86.193   86.278
 qs_forces                           11  3.9    0.003    0.003   86.061   86.151
 qs_energies                         11  4.9    0.001    0.002   81.597   81.684
 scf_env_do_scf                      11  5.9    0.001    0.003   73.588   73.655
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.027   59.476   59.533
 velocity_verlet                     10  3.0    0.002    0.006   52.373   52.428
 dbcsr_multiply_generic            2055 12.4    0.159    0.163   32.637   33.311
 qs_scf_new_mos                      99  7.5    0.001    0.001   28.762   29.200
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   28.761   29.199
 ot_scf_mini                         99  9.5    0.003    0.003   26.702   27.139
 rebuild_ks_matrix                  110  8.3    0.001    0.001   21.550   22.020
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.015   21.550   22.019
 multiply_cannon                   2055 13.4    0.240    0.265   20.049   21.861
 qs_ks_update_qs_env                110  7.6    0.001    0.001   19.154   19.589
 multiply_cannon_loop              2055 14.4    0.277    0.291   17.648   19.124
 multiply_cannon_multrec          24660 15.4   13.567   16.063   13.587   16.084
 qs_rho_update_rho_low              110  7.6    0.001    0.001   15.249   15.269
 calculate_rho_elec                 110  8.6    0.097    0.102   15.249   15.269
 ot_mini                             99 10.5    0.001    0.001   14.655   15.148
 init_scf_loop                       11  6.9    0.000    0.000   14.060   14.076
 sum_up_and_integrate               110 10.3    0.002    0.003   13.049   13.064
 integrate_v_rspace                 110 11.3    0.003    0.004   13.001   13.014
 prepare_preconditioner              11  7.9    0.000    0.000   10.994   11.038
 make_preconditioner                 11  8.9    0.000    0.000   10.994   11.038
 grid_collocate_task_list           110  9.6   10.354   10.835   10.354   10.835
 make_full_inverse_cholesky          11  9.9    0.000    0.000    9.049   10.540
 make_m2s                          4110 13.4    0.101    0.104    9.087    9.484
 grid_integrate_task_list           110 12.3    8.947    9.236    8.947    9.236
 mp_waitall_1                    121746 16.5    6.025    8.357    6.025    8.357
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.661    8.115
 make_images                       4110 14.4    0.889    1.141    7.741    8.082
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.540    7.082
 apply_single                       110 13.6    0.001    0.001    6.540    7.082
 ot_diis_step                        99 11.5    0.014    0.015    6.953    6.960
 qs_ot_get_p                        110 10.4    0.001    0.001    5.261    5.738
 init_scf_run                        11  5.9    0.000    0.004    5.390    5.395
 scf_env_initial_rho_setup           11  6.9    0.000    0.004    5.390    5.395
 cp_fm_upper_to_full                 70 14.2    3.688    5.238    3.688    5.238
 make_images_data                  4110 15.4    0.064    0.069    4.334    4.795
 fft_wrap_pw1pw2                   1111 11.6    0.016    0.022    4.639    4.687
 wfi_extrapolate                     11  7.9    0.001    0.001    4.622    4.627
 dbcsr_complete_redistribute        325 12.2    0.511    0.597    3.204    4.476
 hybrid_alltoall_any               4261 16.3    0.146    0.484    3.818    4.469
 fft_wrap_pw1pw2_140                451 12.1    0.236    0.246    4.080    4.123
 density_rs2pw                      110  9.6    0.006    0.006    3.797    4.121
 multiply_cannon_metrocomm3       24660 15.4    0.049    0.051    1.882    3.833
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.471    3.723
 fft3d_ps                          1111 13.6    1.580    1.682    3.630    3.669
 mp_alltoall_i22                    605 13.7    1.975    3.308    1.975    3.308
 mp_sum_l                         10179 13.1    1.933    3.240    1.933    3.240
 transfer_fm_to_dbcsr                11  9.9    0.002    0.008    1.930    3.157
 mp_alltoall_d11v                  2046 13.8    2.929    3.115    2.929    3.115
 potential_pw2rs                    110 12.3    0.018    0.019    2.891    2.898
 cp_fm_cholesky_invert               11 10.9    2.865    2.879    2.865    2.879
 qs_ot_p2m_diag                      48 11.0    0.050    0.062    2.823    2.846
 qs_ot_get_derivative_diag           47 12.0    0.001    0.002    2.527    2.833
 multiply_cannon_metrocomm4       20550 15.4    0.075    0.080    1.499    2.806
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.721    2.761
 mp_irecv_dv                      62702 16.1    1.414    2.719    1.414    2.719
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    2.681    2.707
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    2.545    2.552
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    2.293    2.448
 calculate_dm_sparse                110  9.5    0.001    0.001    2.324    2.418
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.013    2.129
 mp_allgather_i34                  2055 14.4    0.868    2.071    0.868    2.071
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    2.016    2.027
 mp_waitany                       13376 13.8    1.596    1.965    1.596    1.965
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    1.909    1.913
 cp_fm_diag_elpa_base                48 14.0    1.798    1.831    1.905    1.907
 transfer_rs2pw                     451 10.6    0.006    0.006    1.550    1.878
 mp_alltoall_z22v                  1111 15.6    1.750    1.844    1.750    1.844
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.601    1.741
 dbcsr_dot_sd                      1091 11.9    0.479    0.513    1.272    1.741
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(4n/6r/6t)", y=86.652000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(4n/6r/6t)", y=428.000000, yerr=10.081486
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/17/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops    89 x   128 x   128          22070951936       0.0%    100.0%      0.0%
 flops    89 x   128 x  1280          51327795200       0.0%    100.0%      0.0%
 flops    80 x   128 x   128          59517173760       0.0%    100.0%      0.0%
 flops   151 x   128 x   128          74892443648       0.0%    100.0%      0.0%
 flops   182 x   128 x   128          90267713536       0.0%    100.0%      0.0%
 flops    32 x   128 x   128          92207579136       0.0%    100.0%      0.0%
 flops    64 x   128 x   128          92207579136       0.0%    100.0%      0.0%
 flops    80 x   128 x  1280         138412032000       0.0%    100.0%      0.0%
 flops   151 x   128 x  1280         174168473600       0.0%    100.0%      0.0%
 flops   160 x   128 x   128         198390579200       0.0%    100.0%      0.0%
 flops   182 x   128 x  1280         209924915200       0.0%    100.0%      0.0%
 flops   129 x   128 x   128         255923847168       0.0%    100.0%      0.0%
 flops     9 x     9 x   128         269180485632       0.0%    100.0%      0.0%
 flops     9 x    22 x   128         349395425280       0.0%    100.0%      0.0%
 flops    22 x     9 x   128         350042406912       0.0%    100.0%      0.0%
 flops    22 x    22 x   128         453581815808       0.0%    100.0%      0.0%
 flops   160 x   128 x  1280         461373440000       0.0%    100.0%      0.0%
 flops    32 x   128 x  1280         516738252800       0.0%    100.0%      0.0%
 flops    64 x   128 x  1280         516738252800       0.0%    100.0%      0.0%
 flops   129 x   128 x  1280         595171737600       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks               2199488299008     100.0%      0.0%      0.0%
 flops total                        13.192496E+12      16.7%     83.3%      0.0%
 flops max/rank                    860.633972E+09      17.4%     82.6%      0.0%
 matmuls inhomo. stacks                    139920     100.0%      0.0%      0.0%
 matmuls total                          546715604       0.0%    100.0%      0.0%
 number of processed stacks               1575496       8.9%     91.1%      0.0%
 average stack size                                     1.0     380.7       0.0
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             613.265408E+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               27                     12.
 MP_Allreduce        10957                     25.
 MP_Alltoall          8043                 258767.
 MP_ISend            32836                 652428.
 MP_IRecv            32836                 652812.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         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    0.051    0.073   77.899   77.903
 qs_mol_dyn_low                       1  2.0    0.011    0.023   77.497   77.507
 qs_forces                           11  3.9    0.005    0.014   77.334   77.344
 qs_energies                         11  4.9    0.007    0.026   72.908   72.921
 scf_env_do_scf                      11  5.9    0.001    0.001   64.706   64.708
 scf_env_do_scf_inner_loop           99  6.5    0.004    0.016   54.155   54.157
 velocity_verlet                     10  3.0    0.002    0.006   46.303   46.310
 dbcsr_multiply_generic            2055 12.4    0.158    0.167   27.689   27.832
 qs_scf_new_mos                      99  7.5    0.001    0.002   25.204   25.338
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.203   25.337
 ot_scf_mini                         99  9.5    0.003    0.004   23.347   23.454
 rebuild_ks_matrix                  110  8.3    0.001    0.001   19.978   20.073
 qs_ks_build_kohn_sham_matrix       110  9.3    0.016    0.024   19.977   20.073
 multiply_cannon                   2055 13.4    0.222    0.230   18.030   19.529
 qs_ks_update_qs_env                110  7.6    0.001    0.001   17.756   17.868
 multiply_cannon_loop              2055 14.4    0.151    0.191   16.283   16.633
 qs_rho_update_rho_low              110  7.6    0.001    0.001   14.837   14.852
 calculate_rho_elec                 110  8.6    0.144    0.145   14.836   14.851
 multiply_cannon_multrec           8220 15.4   13.223   14.225   13.243   14.245
 ot_mini                             99 10.5    0.001    0.001   12.685   12.813
 sum_up_and_integrate               110 10.3    0.002    0.003   12.372   12.405
 integrate_v_rspace                 110 11.3    0.003    0.003   12.331   12.364
 init_scf_loop                       11  6.9    0.001    0.005   10.491   10.494
 grid_collocate_task_list           110  9.6    9.631   10.107    9.631   10.107
 grid_integrate_task_list           110 12.3    8.345    8.572    8.345    8.572
 prepare_preconditioner              11  7.9    0.000    0.000    7.663    7.693
 make_preconditioner                 11  8.9    0.001    0.002    7.663    7.693
 make_m2s                          4110 13.4    0.078    0.087    6.993    7.308
 qs_ot_get_derivative                99 11.5    0.001    0.002    6.909    7.024
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.885    7.017
 make_images                       4110 14.4    0.899    0.974    5.674    6.004
 mp_waitall_1                    103326 16.6    4.883    5.739    4.883    5.739
 ot_diis_step                        99 11.5    0.021    0.027    5.738    5.739
 apply_preconditioner_dbcsr         110 12.6    0.000    0.001    5.504    5.599
 apply_single                       110 13.6    0.000    0.001    5.504    5.598
 qs_ot_get_p                        110 10.4    0.001    0.001    5.374    5.488
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.018    5.326    5.468
 init_scf_run                        11  5.9    0.000    0.003    5.254    5.255
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    5.254    5.255
 density_rs2pw                      110  9.6    0.005    0.005    4.192    5.106
 fft_wrap_pw1pw2_140                451 12.1    0.289    0.303    4.592    4.846
 wfi_extrapolate                     11  7.9    0.002    0.004    4.445    4.445
 fft3d_ps                          1111 13.6    1.750    1.976    4.233    4.308
 make_images_data                  4110 15.4    0.054    0.062    3.228    3.680
 hybrid_alltoall_any               4261 16.3    0.309    1.232    3.201    3.589
 cp_fm_cholesky_invert               11 10.9    3.284    3.296    3.284    3.296
 mp_alltoall_d11v                  2046 13.8    2.786    3.169    2.786    3.169
 qs_ot_p2m_diag                      48 11.0    0.073    0.081    3.097    3.102
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    2.800    2.802
 potential_pw2rs                    110 12.3    0.021    0.023    2.770    2.777
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.622    2.647
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    2.619    2.625
 dbcsr_complete_redistribute        325 12.2    0.797    0.930    2.423    2.601
 transfer_rs2pw                     451 10.6    0.006    0.006    1.584    2.390
 mp_waitany                        9240 13.8    1.597    2.349    1.597    2.349
 mp_alltoall_z22v                  1111 15.6    2.134    2.348    2.134    2.348
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    2.318    2.327
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.202    2.291
 calculate_dm_sparse                110  9.5    0.001    0.001    2.133    2.216
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.173    2.174
 cp_fm_diag_elpa_base                48 14.0    2.082    2.117    2.171    2.171
 mp_allgather_i34                  2055 14.4    0.789    2.165    0.789    2.165
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.965    2.085
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.912    2.067
 cp_fm_cholesky_decompose            22 10.9    1.976    2.014    1.976    2.014
 transfer_rs2pw_140                 121 11.5    0.184    0.217    1.161    1.949
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    1.904    1.938
 mp_sum_l                         10179 13.1    1.225    1.683    1.225    1.683
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.487    1.613
 multiply_cannon_metrocomm1        8220 15.4    0.029    0.030    1.091    1.605
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(4n/4r/9t)", y=77.903000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(4n/4r/9t)", y=567.545455, yerr=22.685052
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/18/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops    71 x    64 x    64           1100447744       0.0%    100.0%      0.0%
 flops    64 x    64 x    64           1440743424       0.0%    100.0%      0.0%
 flops    71 x    64 x   840           1679462400       0.0%    100.0%      0.0%
 flops    71 x    64 x   849           1697456640       0.0%    100.0%      0.0%
 flops   129 x    64 x    64           1999405056       0.0%    100.0%      0.0%
 flops   129 x    64 x   840           3051417600       0.0%    100.0%      0.0%
 flops   129 x    64 x   849           3084111360       0.0%    100.0%      0.0%
 flops    71 x    64 x    96           3301343232       0.0%    100.0%      0.0%
 flops    71 x    96 x    64           3301343232       0.0%    100.0%      0.0%
 flops    71 x    64 x   858           3430901760       0.0%    100.0%      0.0%
 flops    64 x    96 x    64           4322230272       0.0%    100.0%      0.0%
 flops    64 x    64 x    96           4322230272       0.0%    100.0%      0.0%
 flops    71 x    96 x   840           5038387200       0.0%    100.0%      0.0%
 flops    71 x    96 x   849           5092369920       0.0%    100.0%      0.0%
 flops    64 x    64 x   840           5298585600       0.0%    100.0%      0.0%
 flops    64 x    64 x   849           5355356160       0.0%    100.0%      0.0%
 flops   129 x    96 x    64           5998215168       0.0%    100.0%      0.0%
 flops   129 x    64 x    96           5998215168       0.0%    100.0%      0.0%
 flops   129 x    64 x   858           6233610240       0.0%    100.0%      0.0%
 flops   209 x    64 x    64           6478692352       0.0%    100.0%      0.0%
 flops   222 x    64 x    64           6881673216       0.0%    100.0%      0.0%
 flops   129 x    96 x   840           9154252800       0.0%    100.0%      0.0%
 flops   129 x    96 x   849           9252334080       0.0%    100.0%      0.0%
 flops   209 x    64 x   840           9887539200       0.0%    100.0%      0.0%
 flops    71 x    96 x    96           9904029696       0.0%    100.0%      0.0%
 flops   209 x    64 x   849           9993477120       0.0%    100.0%      0.0%
 flops    32 x    64 x    64          10085203968       0.0%    100.0%      0.0%
 flops    71 x    96 x   858          10292705280       0.0%    100.0%      0.0%
 flops   222 x    64 x   840          10502553600       0.0%    100.0%      0.0%
 flops   222 x    64 x   849          10615080960       0.0%    100.0%      0.0%
 flops   231 x    64 x    64          10740989952       0.0%    100.0%      0.0%
 flops    64 x    64 x   858          10824253440       0.0%    100.0%      0.0%
 flops   240 x    64 x    64          11159470080       0.0%    100.0%      0.0%
 flops    64 x    96 x    96          12966690816       0.0%    100.0%      0.0%
 flops    64 x    96 x   840          15895756800       0.0%    100.0%      0.0%
 flops    64 x    96 x   849          16066068480       0.0%    100.0%      0.0%
 flops   231 x    64 x   840          16392499200       0.0%    100.0%      0.0%
 flops   231 x    64 x   849          16568133120       0.0%    100.0%      0.0%
 flops   240 x    64 x   840          17031168000       0.0%    100.0%      0.0%
 flops   240 x    64 x   849          17213644800       0.0%    100.0%      0.0%
 flops   129 x    96 x    96          17994645504       0.0%    100.0%      0.0%
 flops   129 x    96 x   858          18700830720       0.0%    100.0%      0.0%
 flops   209 x    96 x    64          19436077056       0.0%    100.0%      0.0%
 flops   209 x    64 x    96          19436077056       0.0%    100.0%      0.0%
 flops   209 x    64 x   858          20198830080       0.0%    100.0%      0.0%
 flops   222 x    64 x    96          20645019648       0.0%    100.0%      0.0%
 flops   222 x    96 x    64          20645019648       0.0%    100.0%      0.0%
 flops   222 x    64 x   858          21455216640       0.0%    100.0%      0.0%
 flops   209 x    96 x   840          29662617600       0.0%    100.0%      0.0%
 flops   209 x    96 x   849          29980431360       0.0%    100.0%      0.0%
 flops    32 x    96 x    64          30255611904       0.0%    100.0%      0.0%
 flops    32 x    64 x    96          30255611904       0.0%    100.0%      0.0%
 flops   222 x    96 x   840          31507660800       0.0%    100.0%      0.0%
 flops   222 x    96 x   849          31845242880       0.0%    100.0%      0.0%
 flops   231 x    64 x    96          32222969856       0.0%    100.0%      0.0%
 flops   231 x    96 x    64          32222969856       0.0%    100.0%      0.0%
 flops    64 x    96 x   858          32472760320       0.0%    100.0%      0.0%
 flops   240 x    96 x    64          33478410240       0.0%    100.0%      0.0%
 flops   240 x    64 x    96          33478410240       0.0%    100.0%      0.0%
 flops   231 x    64 x   858          33487534080       0.0%    100.0%      0.0%
 flops   240 x    64 x   858          34792243200       0.0%    100.0%      0.0%
 flops    32 x    64 x   840          37090099200       0.0%    100.0%      0.0%
 flops    32 x    64 x   849          37487493120       0.0%    100.0%      0.0%
 flops   231 x    96 x   840          49177497600       0.0%    100.0%      0.0%
 flops   231 x    96 x   849          49704399360       0.0%    100.0%      0.0%
 flops   240 x    96 x   840          51093504000       0.0%    100.0%      0.0%
 flops   240 x    96 x   849          51640934400       0.0%    100.0%      0.0%
 flops   209 x    96 x    96          58308231168       0.0%    100.0%      0.0%
 flops   209 x    96 x   858          60596490240       0.0%    100.0%      0.0%
 flops   222 x    96 x    96          61935058944       0.0%    100.0%      0.0%
 flops   222 x    96 x   858          64365649920       0.0%    100.0%      0.0%
 flops     9 x     9 x    64          67295121408       0.0%    100.0%      0.0%
 flops    32 x    64 x   858          75769774080       0.0%    100.0%      0.0%
 flops     9 x    22 x    64          87348856320       0.0%    100.0%      0.0%
 flops    22 x     9 x    64          87510601728       0.0%    100.0%      0.0%
 flops    32 x    96 x    96          90766835712       0.0%    100.0%      0.0%
 flops   231 x    96 x    96          96668909568       0.0%    100.0%      0.0%
 flops   240 x    96 x    96         100435230720       0.0%    100.0%      0.0%
 flops   231 x    96 x   858         100462602240       0.0%    100.0%      0.0%
 flops   240 x    96 x   858         104376729600       0.0%    100.0%      0.0%
 flops    32 x    96 x   840         111270297600       0.0%    100.0%      0.0%
 flops    32 x    96 x   849         112462479360       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         113395453952       0.0%    100.0%      0.0%
 flops     9 x     9 x    96         201885364224       0.0%    100.0%      0.0%
 flops    32 x    96 x   858         227309322240       0.0%    100.0%      0.0%
 flops     9 x    22 x    96         262046568960       0.0%    100.0%      0.0%
 flops    22 x     9 x    96         262531805184       0.0%    100.0%      0.0%
 flops    22 x    22 x    96         340186361856       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks               3766099836928     100.0%      0.0%      0.0%
 flops total                        13.644522E+12      27.6%     72.4%      0.0%
 flops max/rank                      1.282868E+12      28.0%     72.0%      0.0%
 matmuls inhomo. stacks                    336996     100.0%      0.0%      0.0%
 matmuls total                          562477038       0.1%     99.9%      0.0%
 number of processed stacks               2521520      13.4%     86.6%      0.0%
 average stack size                                     1.0     257.3       0.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             788.811776E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       482.240758E+09
  min size                           0.000000E+00
  max size                          17.688240E+06
  average size                       2.444448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1386                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                4706                153485312
     32768 < size <=   131072               50860               4081582080
    131072 < size <=  4194304              118308             127519948800
   4194304 < size <= 16777216               15420             235141755840
  16777216 < size                            6600             115343360000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66888.
 MP_Allreduce         9774                    769.
 MP_Sync                52
 MP_Alltoall          1496               10935805.
 MP_SendRecv          2420                  70608.
 MP_ISendRecv         2420                  70608.
 MP_Wait             11198
 MP_ISend             7392                 401928.
 MP_IRecv             7392                 401928.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.134    0.223  114.129  114.135
 qs_mol_dyn_low                       1  2.0    0.022    0.036  113.485  113.495
 qs_forces                           11  3.9    0.014    0.030  113.285  113.333
 qs_energies                         11  4.9    0.005    0.010  107.895  107.948
 scf_env_do_scf                      11  5.9    0.001    0.003   97.050   97.070
 scf_env_do_scf_inner_loop           99  6.5    0.005    0.025   74.459   74.475
 velocity_verlet                     10  3.0    0.003    0.006   72.191   72.203
 dbcsr_multiply_generic            2055 12.4    0.168    0.175   47.221   48.501
 qs_scf_new_mos                      99  7.5    0.001    0.001   39.880   40.484
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   39.879   40.483
 ot_scf_mini                         99  9.5    0.004    0.004   37.788   38.480
 multiply_cannon                   2055 13.4    0.243    0.260   31.068   33.288
 multiply_cannon_loop              2055 14.4    0.205    0.222   28.759   31.285
 rebuild_ks_matrix                  110  8.3    0.001    0.001   25.012   25.860
 qs_ks_build_kohn_sham_matrix       110  9.3    0.016    0.021   25.011   25.859
 mp_waitall_1                    102446 16.6   16.307   24.752   16.307   24.752
 qs_ks_update_qs_env                110  7.6    0.001    0.001   22.318   23.091
 multiply_cannon_multrec          12330 15.4   15.057   23.045   15.084   23.072
 init_scf_loop                       11  6.9    0.002    0.005   22.521   22.534
 ot_mini                             99 10.5    0.001    0.001   20.903   21.588
 multiply_cannon_metrocomm3       12330 15.4    0.043    0.044   11.218   19.339
 prepare_preconditioner              11  7.9    0.000    0.000   18.473   18.573
 make_preconditioner                 11  8.9    0.001    0.001   18.473   18.572
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.164   17.754
 qs_rho_update_rho_low              110  7.6    0.001    0.001   16.632   16.711
 calculate_rho_elec                 110  8.6    0.190    0.199   16.631   16.710
 sum_up_and_integrate               110 10.3    0.003    0.005   13.039   13.059
 integrate_v_rspace                 110 11.3    0.003    0.004   12.994   13.013
 grid_collocate_task_list           110  9.6   11.538   11.692   11.538   11.692
 apply_preconditioner_dbcsr         110 12.6    0.001    0.001   10.589   11.353
 apply_single                       110 13.6    0.000    0.001   10.588   11.352
 make_m2s                          4110 13.4    0.090    0.093   10.742   11.260
 ot_diis_step                        99 11.5    0.020    0.021   11.224   11.225
 qs_ot_get_derivative                99 11.5    0.001    0.002    9.643   10.331
 cp_fm_upper_to_full                 70 14.2    7.077    9.656    7.077    9.656
 make_images                       4110 14.4    1.173    1.390    9.015    9.486
 grid_integrate_task_list           110 12.3    9.162    9.247    9.162    9.247
 qs_ot_get_p                        110 10.4    0.001    0.001    6.853    8.013
 multiply_cannon_metrocomm4       10275 15.4    0.044    0.048    2.127    7.890
 mp_irecv_dv                      29063 16.1    2.050    7.812    2.050    7.812
 init_scf_run                        11  5.9    0.001    0.005    7.252    7.253
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    7.251    7.252
 dbcsr_complete_redistribute        325 12.2    0.910    1.153    5.081    6.931
 make_images_data                  4110 15.4    0.058    0.062    5.800    6.763
 hybrid_alltoall_any               4261 16.3    0.194    0.427    5.635    6.692
 wfi_extrapolate                     11  7.9    0.004    0.014    6.239    6.240
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    3.963    5.824
 fft_wrap_pw1pw2                   1111 11.6    0.016    0.018    5.220    5.267
 mp_alltoall_i22                    605 13.7    3.220    5.162    3.220    5.162
 transfer_fm_to_dbcsr                11  9.9    0.002    0.006    3.289    5.129
 mp_sum_l                         10179 13.1    3.434    5.099    3.434    5.099
 cp_fm_cholesky_invert               11 10.9    4.643    4.655    4.643    4.655
 fft_wrap_pw1pw2_140                451 12.1    0.351    0.360    4.565    4.616
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    4.236    4.254
 fft3d_ps                          1111 13.6    1.837    1.953    4.069    4.129
 density_rs2pw                      110  9.6    0.005    0.006    3.838    4.003
 mp_alltoall_d11v                  2046 13.8    3.425    3.617    3.425    3.617
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    2.949    3.585
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.174    3.494
 qs_ot_get_derivative_diag           47 12.0    0.001    0.002    3.075    3.416
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.211    3.352
 qs_ot_p2m_diag                      48 11.0    0.096    0.115    3.229    3.250
 dbcsr_dot_sd                      1091 11.9    0.815    0.889    2.152    3.148
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    2.604    3.017
 qs_energies_init_hamiltonians       11  5.9    0.003    0.005    2.884    2.938
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    2.903    2.904
 mp_sum_d                          3891 11.9    1.681    2.662    1.681    2.662
 potential_pw2rs                    110 12.3    0.021    0.022    2.648    2.653
 calculate_dm_sparse                110  9.5    0.001    0.001    2.384    2.561
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="212", plot="h2o_128_md", label="(4n/3r/12t)", y=114.135000, yerr=0.000000
PlotPoint: name="213", plot="h2o_128_md_mem", label="(4n/3r/12t)", y=723.636364, yerr=24.510750
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/19/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops   142 x   128 x   128          70428655616       0.0%    100.0%      0.0%
 flops   129 x   128 x   128         127961923584       0.0%    100.0%      0.0%
 flops   142 x   128 x  1280         163787571200       0.0%    100.0%      0.0%
 flops    32 x   128 x   128         184415158272       0.0%    100.0%      0.0%
 flops   160 x   128 x   128         238068695040       0.0%    100.0%      0.0%
 flops   138 x   128 x   128         239556624384       0.0%    100.0%      0.0%
 flops     9 x     9 x   128         269180485632       0.0%    100.0%      0.0%
 flops   129 x   128 x  1280         297585868800       0.0%    100.0%      0.0%
 flops     9 x    22 x   128         349395425280       0.0%    100.0%      0.0%
 flops    22 x     9 x   128         350042406912       0.0%    100.0%      0.0%
 flops    22 x    22 x   128         453581815808       0.0%    100.0%      0.0%
 flops   160 x   128 x  1280         553648128000       0.0%    100.0%      0.0%
 flops   138 x   128 x  1280         557108428800       0.0%    100.0%      0.0%
 flops    32 x   128 x  1280        1033476505600       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks               2588749070336     100.0%      0.0%      0.0%
 flops total                        13.498461E+12      19.2%     80.8%      0.0%
 flops max/rank                      1.745688E+12      20.7%     79.3%      0.0%
 matmuls inhomo. stacks                    158576     100.0%      0.0%      0.0%
 matmuls total                          546784212       0.0%    100.0%      0.0%
 number of processed stacks               1648032       9.6%     90.4%      0.0%
 average stack size                                     1.0     367.0       0.0
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank               1.954480E+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    0.057    0.075  116.680  116.682
 qs_mol_dyn_low                       1  2.0    0.020    0.028  116.203  116.217
 qs_forces                           11  3.9    0.011    0.014  116.053  116.057
 qs_energies                         11  4.9    0.008    0.010  110.763  110.780
 scf_env_do_scf                      11  5.9    0.001    0.004   99.769   99.770
 velocity_verlet                     10  3.0    0.002    0.003   75.731   75.738
 scf_env_do_scf_inner_loop           99  6.5    0.006    0.034   67.462   67.464
 dbcsr_multiply_generic            2055 12.4    0.178    0.187   33.461   33.854
 init_scf_loop                       11  6.9    0.005    0.009   32.222   32.224
 qs_scf_new_mos                      99  7.5    0.001    0.001   29.785   30.199
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   29.784   30.198
 prepare_preconditioner              11  7.9    0.000    0.000   28.845   28.901
 make_preconditioner                 11  8.9    0.000    0.001   28.845   28.901
 make_full_inverse_cholesky          11  9.9    0.000    0.000   22.883   28.118
 ot_scf_mini                         99  9.5    0.003    0.004   27.551   27.826
 rebuild_ks_matrix                  110  8.3    0.001    0.001   23.225   23.456
 qs_ks_build_kohn_sham_matrix       110  9.3    0.023    0.027   23.224   23.455
 multiply_cannon                   2055 13.4    0.255    0.271   21.201   23.107
 qs_rho_update_rho_low              110  7.6    0.001    0.001   21.565   21.609
 calculate_rho_elec                 110  8.6    0.279    0.280   21.564   21.609
 qs_ks_update_qs_env                110  7.6    0.001    0.001   20.848   21.029
 multiply_cannon_loop              2055 14.4    0.136    0.142   19.384   19.855
 cp_fm_upper_to_full                 70 14.2   12.345   17.685   12.345   17.685
 grid_collocate_task_list           110  9.6   15.821   16.032   15.821   16.032
 ot_mini                             99 10.5    0.002    0.002   14.896   15.175
 multiply_cannon_multrec           8220 15.4   12.585   13.941   12.612   13.968
 sum_up_and_integrate               110 10.3    0.002    0.003   13.403   13.412
 integrate_v_rspace                 110 11.3    0.003    0.003   13.351   13.360
 mp_waitall_1                     84994 16.7    9.471   12.686    9.471   12.686
 dbcsr_complete_redistribute        325 12.2    1.270    1.481    8.111   11.246
 make_m2s                          4110 13.4    0.079    0.080    9.225    9.862
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    6.648    9.779
 grid_integrate_task_list           110 12.3    9.416    9.477    9.416    9.477
 transfer_fm_to_dbcsr                11  9.9    0.002    0.002    5.947    9.062
 mp_alltoall_i22                    605 13.7    5.607    8.893    5.607    8.893
 multiply_cannon_metrocomm3        8220 15.4    0.026    0.026    5.361    8.186
 make_images                       4110 14.4    1.480    1.555    7.244    7.906
 qs_ot_get_derivative                99 11.5    0.002    0.003    7.534    7.815
 ot_diis_step                        99 11.5    0.025    0.026    7.326    7.327
 apply_preconditioner_dbcsr         110 12.6    0.001    0.001    7.076    7.181
 apply_single                       110 13.6    0.000    0.000    7.075    7.181
 init_scf_run                        11  5.9    0.001    0.005    6.873    6.874
 scf_env_initial_rho_setup           11  6.9    0.002    0.002    6.872    6.874
 cp_fm_cholesky_invert               11 10.9    6.400    6.409    6.400    6.409
 qs_ot_get_p                        110 10.4    0.001    0.001    5.799    6.165
 fft_wrap_pw1pw2                   1111 11.6    0.016    0.019    5.915    5.940
 wfi_extrapolate                     11  7.9    0.002    0.005    5.864    5.865
 hybrid_alltoall_any               4261 16.3    0.409    0.912    4.364    5.437
 fft_wrap_pw1pw2_140                451 12.1    0.500    0.506    5.233    5.261
 make_images_data                  4110 15.4    0.057    0.061    4.345    5.208
 density_rs2pw                      110  9.6    0.005    0.006    4.595    4.885
 fft3d_ps                          1111 13.6    2.452    2.499    4.487    4.519
 qs_ot_p2m_diag                      48 11.0    0.138    0.149    3.709    3.720
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.414    3.421
 qs_energies_init_hamiltonians       11  5.9    0.003    0.005    3.356    3.360
 multiply_cannon_metrocomm4        6165 15.4    0.025    0.027    1.175    3.358
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    3.349    3.350
 mp_irecv_dv                      17923 16.3    1.125    3.278    1.125    3.278
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.049    3.099
 potential_pw2rs                    110 12.3    0.029    0.029    2.970    2.975
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    2.707    2.945
 cp_fm_cholesky_decompose            22 10.9    2.875    2.890    2.875    2.890
 mp_alltoall_d11v                  2046 13.8    2.738    2.824    2.738    2.824
 calculate_dm_sparse                110  9.5    0.001    0.001    2.567    2.747
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.516    2.719
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.717    2.718
 cp_fm_diag_elpa_base                48 14.0    2.261    2.367    2.715    2.715
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.292    2.429
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="214", plot="h2o_128_md", label="(4n/2r/18t)", y=116.682000, yerr=0.000000
PlotPoint: name="215", plot="h2o_128_md_mem", label="(4n/2r/18t)", y=1590.454545, yerr=215.461181
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/20/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32            830472192       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           1015021568       0.0%    100.0%      0.0%
 flops    32 x   256 x   256         184415158272       0.0%    100.0%      0.0%
 flops    49 x   256 x   256         194422767616       0.0%    100.0%      0.0%
 flops    71 x   256 x   256         246500294656       0.0%    100.0%      0.0%
 flops     9 x     9 x   256         269180485632       0.0%    100.0%      0.0%
 flops     9 x    22 x   256         349395425280       0.0%    100.0%      0.0%
 flops    22 x     9 x   256         350042406912       0.0%    100.0%      0.0%
 flops    80 x   256 x   256         396781158400       0.0%    100.0%      0.0%
 flops    49 x   256 x  2560         452145971200       0.0%    100.0%      0.0%
 flops    22 x    22 x   256         453581815808       0.0%    100.0%      0.0%
 flops    71 x   256 x  2560         573256499200       0.0%    100.0%      0.0%
 flops    80 x   256 x  2560         922746880000       0.0%    100.0%      0.0%
 flops    32 x   256 x  2560        1033476505600       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        1138002296832       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        1485592289280       0.0%    100.0%      0.0%
 flops    22 x    32 x    22        1910442074112       0.0%    100.0%      0.0%
 flops inhomo. stacks               1682398248960     100.0%      0.0%      0.0%
 flops total                        13.129818E+12      12.8%     87.2%      0.0%
 flops max/rank                      3.360079E+12      13.8%     86.2%      0.0%
 matmuls inhomo. stacks                     46640     100.0%      0.0%      0.0%
 matmuls total                          531185346       0.0%    100.0%      0.0%
 number of processed stacks                996500       4.7%     95.3%      0.0%
 average stack size                                     1.0     559.2       0.0
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank               8.107950E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   16440
 MPI messages size (bytes):
  total size                       113.041801E+09
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       6.876022E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 110                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  22                  1441792
    131072 < size <=  4194304                7388               3873439744
   4194304 < size <= 16777216                7452              39069941760
  16777216 < size                            1468              70097023168
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               19                     12.
 MP_Allreduce        10941                     25.
 MP_Alltoall          8043                1122409.
 MP_ISend            16396                1767280.
 MP_IRecv            16396                1767297.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67097.
 MP_Allreduce         9752                    980.
 MP_Sync                52
 MP_Alltoall          1474               32339426.
 MP_SendRecv           990                 720533.
 MP_ISendRecv          990                 720533.
 MP_Wait              2926
 MP_ISend             1452                2662400.
 MP_IRecv             1452                2662400.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.046    0.061  137.884  137.887
 qs_mol_dyn_low                       1  2.0    0.019    0.020  137.234  137.246
 qs_forces                           11  3.9    0.014    0.014  137.099  137.106
 qs_energies                         11  4.9    0.007    0.008  128.983  128.991
 scf_env_do_scf                      11  5.9    0.002    0.005  112.681  112.687
 velocity_verlet                     10  3.0    0.001    0.001   87.375   87.390
 scf_env_do_scf_inner_loop           99  6.5    0.008    0.024   87.190   87.194
 dbcsr_multiply_generic            2055 12.4    0.205    0.211   45.726   46.157
 qs_scf_new_mos                      99  7.5    0.001    0.001   42.467   42.956
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   42.466   42.955
 ot_scf_mini                         99  9.5    0.004    0.005   39.514   39.963
 multiply_cannon                   2055 13.4    0.517    0.557   24.883   28.316
 rebuild_ks_matrix                  110  8.3    0.001    0.001   27.591   28.020
 qs_ks_build_kohn_sham_matrix       110  9.3    0.015    0.015   27.590   28.019
 qs_ks_update_qs_env                110  7.6    0.001    0.001   25.157   25.573
 qs_rho_update_rho_low              110  7.6    0.001    0.001   25.362   25.374
 calculate_rho_elec                 110  8.6    0.489    0.490   25.361   25.373
 init_scf_loop                       11  6.9    0.006    0.006   25.321   25.323
 ot_mini                             99 10.5    0.001    0.002   22.008   22.463
 multiply_cannon_loop              2055 14.4    0.141    0.145   20.986   22.068
 prepare_preconditioner              11  7.9    0.000    0.000   20.662   20.686
 make_preconditioner                 11  8.9    0.001    0.001   20.662   20.686
 make_full_inverse_cholesky          11  9.9    0.022    0.029   18.517   18.922
 make_m2s                          4110 13.4    0.074    0.075   16.007   18.225
 grid_collocate_task_list           110  9.6   17.735   17.866   17.735   17.866
 mp_waitall_1                     67234 16.8   11.876   16.232   11.876   16.232
 multiply_cannon_multrec           4110 15.4   14.674   15.121   14.743   15.194
 sum_up_and_integrate               110 10.3    0.002    0.002   14.821   14.826
 integrate_v_rspace                 110 11.3    0.003    0.003   14.768   14.773
 make_images                       4110 14.4    1.970    2.049   11.291   13.154
 qs_ot_get_derivative                99 11.5    0.002    0.002   11.128   11.582
 ot_diis_step                        99 11.5    0.033    0.035   10.862   10.863
 apply_preconditioner_dbcsr         110 12.6    0.001    0.001   10.352   10.710
 apply_single                       110 13.6    0.000    0.000   10.351   10.710
 hybrid_alltoall_any               4261 16.3    0.864    2.126    7.725   10.419
 grid_integrate_task_list           110 12.3    9.842    9.912    9.842    9.912
 cp_fm_cholesky_invert               11 10.9    9.702    9.711    9.702    9.711
 make_images_data                  4110 15.4    0.053    0.058    7.036    9.700
 qs_ot_get_p                        110 10.4    0.001    0.001    8.754    9.021
 init_scf_run                        11  5.9    0.001    0.004    8.843    8.845
 scf_env_initial_rho_setup           11  6.9    0.002    0.002    8.842    8.843
 fft_wrap_pw1pw2                   1111 11.6    0.015    0.016    8.435    8.438
 wfi_extrapolate                     11  7.9    0.001    0.001    7.785    7.786
 fft_wrap_pw1pw2_140                451 12.1    0.954    0.958    7.436    7.443
 mp_allgather_i34                  2055 14.4    2.445    6.634    2.445    6.634
 fft3d_ps                          1111 13.6    3.624    3.642    6.297    6.304
 multiply_cannon_metrocomm3        4110 15.4    0.008    0.009    4.580    6.288
 dbcsr_complete_redistribute        325 12.2    2.412    2.433    5.899    6.184
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    6.104    6.106
 density_rs2pw                      110  9.6    0.005    0.005    5.850    5.974
 qs_ot_p2m_diag                      48 11.0    0.243    0.253    5.295    5.309
 mp_alltoall_d11v                  2046 13.8    5.138    5.263    5.138    5.263
 dbcsr_make_dense_low              5207 15.5    0.054    0.055    4.757    5.156
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    4.958    5.087
 make_dense_data                   5207 16.5    4.325    4.627    4.684    5.081
 cp_dbcsr_syevd                      48 12.0    0.004    0.004    4.757    4.758
 dbcsr_make_images_dense           3552 14.7    0.027    0.028    4.328    4.721
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    4.498    4.513
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    4.047    4.215
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.007    4.008
 cp_fm_diag_elpa_base                48 14.0    3.677    3.734    4.006    4.006
 cp_fm_cholesky_decompose            22 10.9    3.745    3.809    3.745    3.809
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.702    3.730
 qs_ot_get_derivative_diag           47 12.0    0.002    0.002    3.401    3.677
 transfer_dbcsr_to_fm                11 10.9    0.000    0.000    3.611    3.643
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    3.377    3.601
 calculate_dm_sparse                110  9.5    0.001    0.001    3.457    3.501
 potential_pw2rs                    110 12.3    0.045    0.046    3.460    3.464
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    3.364    3.419
 qs_ot_get_derivative_taylor         52 13.0    0.002    0.002    3.132    3.320
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.134    3.215
 dbcsr_copy                        1918 11.9    0.302    0.304    2.999    3.042
 dbcsr_dot_sd                      1091 11.9    2.182    2.191    2.698    2.987
 qs_create_task_list                 11  7.9    0.000    0.000    2.748    2.770
 generate_qs_task_list               11  8.9    1.395    1.461    2.748    2.770
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="216", plot="h2o_128_md", label="(4n/1r/36t)", y=137.887000, yerr=0.000000
PlotPoint: name="217", plot="h2o_128_md_mem", label="(4n/1r/36t)", y=5903.181818, yerr=1468.925756
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/21/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          30366760960       0.0%    100.0%      0.0%
 flops    64 x    64 x    96          91100282880       0.0%    100.0%      0.0%
 flops    64 x    96 x    64          91100282880       0.0%    100.0%      0.0%
 flops    96 x    64 x    64          91100282880       0.0%    100.0%      0.0%
 flops    64 x    64 x   849         203420073984       0.0%    100.0%      0.0%
 flops    64 x    64 x   853         204378472448       0.0%    100.0%      0.0%
 flops    64 x    64 x   858         205576470528       0.0%    100.0%      0.0%
 flops   849 x    64 x    64         250602848256       0.0%    100.0%      0.0%
 flops   853 x    64 x    64         251783544832       0.0%    100.0%      0.0%
 flops   858 x    64 x    64         253259415552       0.0%    100.0%      0.0%
 flops    96 x    96 x    64         273300848640       0.0%    100.0%      0.0%
 flops    64 x    96 x    96         273300848640       0.0%    100.0%      0.0%
 flops    96 x    64 x    96         273300848640       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         355059998208       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         493014297600       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         494442584064       0.0%    100.0%      0.0%
 flops    64 x    96 x   849         610260221952       0.0%    100.0%      0.0%
 flops    96 x    64 x   849         610260221952       0.0%    100.0%      0.0%
 flops    64 x    96 x   853         613135417344       0.0%    100.0%      0.0%
 flops    96 x    64 x   853         613135417344       0.0%    100.0%      0.0%
 flops    64 x    96 x   858         616729411584       0.0%    100.0%      0.0%
 flops    96 x    64 x   858         616729411584       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         683571924992       0.0%    100.0%      0.0%
 flops   849 x    64 x    96         751808544768       0.0%    100.0%      0.0%
 flops   849 x    96 x    64         751808544768       0.0%    100.0%      0.0%
 flops   853 x    96 x    64         755350634496       0.0%    100.0%      0.0%
 flops   853 x    64 x    96         755350634496       0.0%    100.0%      0.0%
 flops   849 x    64 x   849         755814629376       0.0%    100.0%      0.0%
 flops   849 x    64 x   853         759375593472       0.0%    100.0%      0.0%
 flops   853 x    64 x   849         759375593472       0.0%    100.0%      0.0%
 flops   858 x    64 x    96         759778246656       0.0%    100.0%      0.0%
 flops   858 x    96 x    64         759778246656       0.0%    100.0%      0.0%
 flops   853 x    64 x   853         762953334784       0.0%    100.0%      0.0%
 flops   858 x    64 x   849         763826798592       0.0%    100.0%      0.0%
 flops   849 x    64 x   858         763826798592       0.0%    100.0%      0.0%
 flops   858 x    64 x   853         767425511424       0.0%    100.0%      0.0%
 flops   853 x    64 x   858         767425511424       0.0%    100.0%      0.0%
 flops   858 x    64 x   858         771923902464       0.0%    100.0%      0.0%
 flops    96 x    96 x    96         819902545920       0.0%    100.0%      0.0%
 flops     9 x     9 x    96        1065179994624       0.0%    100.0%      0.0%
 flops    22 x     9 x    96        1479042892800       0.0%    100.0%      0.0%
 flops     9 x    22 x    96        1483327752192       0.0%    100.0%      0.0%
 flops    96 x    96 x   849        1830780665856       0.0%    100.0%      0.0%
 flops    96 x    96 x   853        1839406252032       0.0%    100.0%      0.0%
 flops    96 x    96 x   858        1850188234752       0.0%    100.0%      0.0%
 flops    22 x    22 x    96        2050715774976       0.0%    100.0%      0.0%
 flops   849 x    96 x    96        2255425634304       0.0%    100.0%      0.0%
 flops   853 x    96 x    96        2266051903488       0.0%    100.0%      0.0%
 flops   849 x    96 x   849        2267443888128       0.0%    100.0%      0.0%
 flops   853 x    96 x   849        2278126780416       0.0%    100.0%      0.0%
 flops   849 x    96 x   853        2278126780416       0.0%    100.0%      0.0%
 flops   858 x    96 x    96        2279334739968       0.0%    100.0%      0.0%
 flops   853 x    96 x   853        2288860004352       0.0%    100.0%      0.0%
 flops   858 x    96 x   849        2291480395776       0.0%    100.0%      0.0%
 flops   849 x    96 x   858        2291480395776       0.0%    100.0%      0.0%
 flops   853 x    96 x   858        2302276534272       0.0%    100.0%      0.0%
 flops   858 x    96 x   853        2302276534272       0.0%    100.0%      0.0%
 flops   858 x    96 x   858        2315771707392       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        5962613575680       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8325932617728       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8325932617728       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11452938371072       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%    100.0%      0.0%
 flops max/rank                    743.796131E+09       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         3090542384       0.0%    100.0%      0.0%
 number of processed stacks               8143364       0.0%    100.0%      0.0%
 average stack size                                     0.0     379.5       0.0
 marketing flops                   144.582793E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             302.350336E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                 7942176
 MPI messages size (bytes):
  total size                         4.882017E+12
  min size                           0.000000E+00
  max size                           5.889312E+06
  average size                     614.695188E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               50820                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              419100              13717209088
     32768 < size <=   131072             3341184             205282344960
    131072 < size <=  4194304             3928320            3481881758608
   4194304 < size <= 16777216              202752            1181116006400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               65                     12.
 MP_Allreduce        13450                     37.
 MP_Alltoall          9654                 122761.
 MP_ISend           120292                 295011.
 MP_IRecv           120292                 293276.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  57803.
 MP_Allreduce        11060                    761.
 MP_Sync                87
 MP_Alltoall          2483                1586459.
 MP_SendRecv         36608                  12928.
 MP_ISendRecv        36608                  12928.
 MP_Wait             53492
 MP_ISend            14748                  95649.
 MP_IRecv            14748                  95649.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.026    0.068  172.981  172.986
 qs_mol_dyn_low                       1  2.0    0.026    0.094  172.466  172.497
 qs_forces                           11  3.9    0.005    0.006  172.237  172.255
 qs_energies                         11  4.9    0.001    0.002  166.309  166.353
 scf_env_do_scf                      11  5.9    0.001    0.001  152.681  152.697
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.010  130.793  130.796
 velocity_verlet                     10  3.0    0.001    0.002  110.052  110.056
 dbcsr_multiply_generic            2507 12.6    0.183    0.228   86.484   87.816
 qs_scf_new_mos                     117  7.6    0.001    0.001   78.600   80.180
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   78.599   80.179
 ot_scf_mini                        117  9.6    0.003    0.004   72.713   73.755
 multiply_cannon                   2507 13.6    0.234    0.283   64.196   68.844
 multiply_cannon_loop              2507 14.6    0.318    0.467   59.880   64.267
 multiply_cannon_multrec          30084 15.6   39.306   46.633   39.324   46.651
 ot_mini                            117 10.6    0.001    0.001   42.009   43.122
 rebuild_ks_matrix                  128  8.3    0.001    0.001   39.890   40.590
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.020   39.890   40.589
 qs_ks_update_qs_env                128  7.6    0.001    0.002   36.033   36.681
 mp_waitall_1                    319528 16.5   27.333   35.692   27.333   35.692
 qs_ot_get_derivative               117 11.6    0.001    0.002   21.847   22.901
 sum_up_and_integrate               128 10.3    0.002    0.004   22.219   22.269
 integrate_v_rspace                 128 11.3    0.004    0.005   22.160   22.223
 init_scf_loop                       11  6.9    0.000    0.000   21.786   21.788
 qs_rho_update_rho_low              128  7.7    0.001    0.001   21.316   21.570
 calculate_rho_elec                 128  8.7    0.038    0.054   21.315   21.569
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   19.997   21.129
 apply_single                       128 13.6    0.001    0.001   19.996   21.129
 multiply_cannon_metrocomm3       30084 15.6    0.107    0.208    5.175   20.538
 ot_diis_step                       117 11.6    0.008    0.009   19.987   19.989
 make_m2s                          5014 13.6    0.115    0.146   17.279   18.168
 prepare_preconditioner              11  7.9    0.000    0.000   16.769   16.895
 make_preconditioner                 11  8.9    0.000    0.000   16.769   16.895
 qs_ot_get_p                        128 10.4    0.001    0.001   14.991   16.286
 make_images                       5014 14.6    0.305    0.366   15.143   16.138
 multiply_cannon_metrocomm1       30084 15.6    0.138    0.246   11.911   15.764
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.543   14.861
 grid_integrate_task_list           128 12.3   12.561   13.018   12.561   13.018
 make_images_data                  5014 15.6    0.071    0.108    9.515   11.734
 hybrid_alltoall_any               5200 16.5    0.270    2.751    7.727   11.561
 grid_collocate_task_list           128  9.7   10.691   11.188   10.691   11.188
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    9.744   10.514
 init_scf_run                        11  5.9    0.000    0.001   10.293   10.295
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   10.293   10.295
 qs_ot_p2m_diag                      83 11.4    0.045    0.058    9.664    9.691
 wfi_extrapolate                     11  7.9    0.001    0.001    9.263    9.263
 cp_dbcsr_syevd                      83 12.4    0.005    0.006    9.009    9.013
 density_rs2pw                      128  9.7    0.006    0.010    8.078    8.502
 fft_wrap_pw1pw2                   1291 11.7    0.018    0.021    7.927    8.227
 mp_alltoall_d11v                  2415 14.1    7.650    8.108    7.650    8.108
 fft3d_ps                          1291 13.7    1.840    2.303    6.966    7.225
 calculate_dm_sparse                128  9.5    0.001    0.001    6.532    7.167
 mp_sum_l                         12367 13.3    3.405    7.162    3.405    7.162
 potential_pw2rs                    128 12.3    0.007    0.011    6.862    6.899
 fft_wrap_pw1pw2_140                523 12.2    0.212    0.231    6.569    6.898
 cp_fm_cholesky_invert               11 10.9    6.740    6.751    6.740    6.751
 mp_irecv_dv                      71972 16.2    2.726    6.683    2.726    6.683
 cp_fm_cholesky_decompose            22 10.9    6.324    6.387    6.324    6.387
 multiply_cannon_metrocomm4       27577 15.6    0.103    0.210    2.428    6.271
 mp_allgather_i34                  2507 14.6    1.834    5.652    1.834    5.652
 cp_fm_diag_elpa                     83 13.4    0.000    0.001    5.538    5.543
 cp_fm_diag_elpa_base                83 14.4    5.478    5.502    5.527    5.527
 make_images_sizes                 5014 15.6    0.007    0.014    2.697    5.353
 mp_alltoall_i44                   5014 16.6    2.690    5.347    2.690    5.347
 mp_waitany                       14748 13.8    4.459    5.171    4.459    5.171
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    4.944    4.977
 dbcsr_complete_redistribute        395 12.7    0.496    0.634    4.495    4.946
 transfer_rs2pw                     523 10.6    0.007    0.008    4.259    4.666
 mp_sum_d                          4469 12.1    2.634    4.599    2.634    4.599
 transfer_pw2rs                     523 13.3    0.006    0.008    4.536    4.564
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    4.226    4.282
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.015    4.220
 mp_alltoall_z22v                  1291 15.7    3.723    4.023    3.723    4.023
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.002    3.566    3.849
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.354    3.740
 dbcsr_dot_sd                      1318 12.0    0.518    0.571    1.938    3.698
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(4n/36r/1t)", y=172.986000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(4n/36r/1t)", y=285.636364, yerr=4.395715
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/22/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          30366760960       0.0%    100.0%      0.0%
 flops   778 x    64 x    64          57411371008       0.0%    100.0%      0.0%
 flops   782 x    64 x    64          57706545152       0.0%    100.0%      0.0%
 flops   800 x    64 x    64          59034828800       0.0%    100.0%      0.0%
 flops   907 x    64 x    64          66930737152       0.0%    100.0%      0.0%
 flops   920 x    64 x    64          67890053120       0.0%    100.0%      0.0%
 flops   929 x    64 x    64          68554194944       0.0%    100.0%      0.0%
 flops   942 x    64 x    64          69513510912       0.0%    100.0%      0.0%
 flops   778 x    64 x   840          85658173440       0.0%    100.0%      0.0%
 flops   782 x    64 x   840          86098575360       0.0%    100.0%      0.0%
 flops   800 x    64 x   840          88080384000       0.0%    100.0%      0.0%
 flops    64 x    64 x    96          91100282880       0.0%    100.0%      0.0%
 flops    96 x    64 x    64          91100282880       0.0%    100.0%      0.0%
 flops    64 x    96 x    64          91100282880       0.0%    100.0%      0.0%
 flops   907 x    64 x   840          99861135360       0.0%    100.0%      0.0%
 flops    64 x    64 x   840         100631838720       0.0%    100.0%      0.0%
 flops   920 x    64 x   840         101292441600       0.0%    100.0%      0.0%
 flops   929 x    64 x   840         102283345920       0.0%    100.0%      0.0%
 flops   942 x    64 x   840         103714652160       0.0%    100.0%      0.0%
 flops   951 x    64 x    64         140355305472       0.0%    100.0%      0.0%
 flops   760 x    64 x    64         168249262080       0.0%    100.0%      0.0%
 flops   778 x    64 x    96         172234113024       0.0%    100.0%      0.0%
 flops   778 x    96 x    64         172234113024       0.0%    100.0%      0.0%
 flops   782 x    64 x    96         173119635456       0.0%    100.0%      0.0%
 flops   782 x    96 x    64         173119635456       0.0%    100.0%      0.0%
 flops   778 x    64 x   849         173151879168       0.0%    100.0%      0.0%
 flops   782 x    64 x   849         174042120192       0.0%    100.0%      0.0%
 flops   778 x    64 x   862         175803203584       0.0%    100.0%      0.0%
 flops   782 x    64 x   862         176707076096       0.0%    100.0%      0.0%
 flops   800 x    64 x    96         177104486400       0.0%    100.0%      0.0%
 flops   800 x    96 x    64         177104486400       0.0%    100.0%      0.0%
 flops   800 x    64 x   849         178048204800       0.0%    100.0%      0.0%
 flops   800 x    64 x   862         180774502400       0.0%    100.0%      0.0%
 flops   907 x    64 x    96         200792211456       0.0%    100.0%      0.0%
 flops   907 x    96 x    64         200792211456       0.0%    100.0%      0.0%
 flops   907 x    64 x   849         201862152192       0.0%    100.0%      0.0%
 flops    64 x    64 x   849         203420073984       0.0%    100.0%      0.0%
 flops   920 x    64 x    96         203670159360       0.0%    100.0%      0.0%
 flops   920 x    96 x    64         203670159360       0.0%    100.0%      0.0%
 flops   920 x    64 x   849         204755435520       0.0%    100.0%      0.0%
 flops   907 x    64 x   862         204953092096       0.0%    100.0%      0.0%
 flops   929 x    64 x    96         205662584832       0.0%    100.0%      0.0%
 flops   929 x    96 x    64         205662584832       0.0%    100.0%      0.0%
 flops    64 x    64 x   862         206534868992       0.0%    100.0%      0.0%
 flops   929 x    64 x   849         206758477824       0.0%    100.0%      0.0%
 flops   920 x    64 x   862         207890677760       0.0%    100.0%      0.0%
 flops   942 x    96 x    64         208540532736       0.0%    100.0%      0.0%
 flops   942 x    64 x    96         208540532736       0.0%    100.0%      0.0%
 flops   951 x    64 x   840         209411112960       0.0%    100.0%      0.0%
 flops   942 x    64 x   849         209651761152       0.0%    100.0%      0.0%
 flops   929 x    64 x   862         209924390912       0.0%    100.0%      0.0%
 flops   942 x    64 x   862         212861976576       0.0%    100.0%      0.0%
 flops   760 x    64 x   840         251029094400       0.0%    100.0%      0.0%
 flops   778 x    96 x   840         256974520320       0.0%    100.0%      0.0%
 flops   782 x    96 x   840         258295726080       0.0%    100.0%      0.0%
 flops   800 x    96 x   840         264241152000       0.0%    100.0%      0.0%
 flops    96 x    96 x    64         273300848640       0.0%    100.0%      0.0%
 flops    96 x    64 x    96         273300848640       0.0%    100.0%      0.0%
 flops    64 x    96 x    96         273300848640       0.0%    100.0%      0.0%
 flops   907 x    96 x   840         299583406080       0.0%    100.0%      0.0%
 flops    96 x    64 x   840         301895516160       0.0%    100.0%      0.0%
 flops    64 x    96 x   840         301895516160       0.0%    100.0%      0.0%
 flops   920 x    96 x   840         303877324800       0.0%    100.0%      0.0%
 flops   929 x    96 x   840         306850037760       0.0%    100.0%      0.0%
 flops   942 x    96 x   840         311143956480       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         355060288512       0.0%    100.0%      0.0%
 flops   951 x    64 x    96         421065916416       0.0%    100.0%      0.0%
 flops   951 x    96 x    64         421065916416       0.0%    100.0%      0.0%
 flops   951 x    64 x   849         423309606912       0.0%    100.0%      0.0%
 flops   951 x    64 x   862         429791379456       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         493014297600       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         494442584064       0.0%    100.0%      0.0%
 flops   760 x    96 x    64         504747786240       0.0%    100.0%      0.0%
 flops   760 x    64 x    96         504747786240       0.0%    100.0%      0.0%
 flops   760 x    64 x   849         507437383680       0.0%    100.0%      0.0%
 flops   760 x    64 x   862         515207331840       0.0%    100.0%      0.0%
 flops   778 x    96 x    96         516702339072       0.0%    100.0%      0.0%
 flops   782 x    96 x    96         519358906368       0.0%    100.0%      0.0%
 flops   778 x    96 x   849         519455637504       0.0%    100.0%      0.0%
 flops   782 x    96 x   849         522126360576       0.0%    100.0%      0.0%
 flops   778 x    96 x   862         527409610752       0.0%    100.0%      0.0%
 flops   782 x    96 x   862         530121228288       0.0%    100.0%      0.0%
 flops   800 x    96 x    96         531313459200       0.0%    100.0%      0.0%
 flops   800 x    96 x   849         534144614400       0.0%    100.0%      0.0%
 flops   800 x    96 x   862         542323507200       0.0%    100.0%      0.0%
 flops   907 x    96 x    96         602376634368       0.0%    100.0%      0.0%
 flops   907 x    96 x   849         605586456576       0.0%    100.0%      0.0%
 flops    96 x    64 x   849         610260221952       0.0%    100.0%      0.0%
 flops    64 x    96 x   849         610260221952       0.0%    100.0%      0.0%
 flops   920 x    96 x    96         611010478080       0.0%    100.0%      0.0%
 flops   920 x    96 x   849         614266306560       0.0%    100.0%      0.0%
 flops   907 x    96 x   862         614859276288       0.0%    100.0%      0.0%
 flops   929 x    96 x    96         616987754496       0.0%    100.0%      0.0%
 flops    96 x    64 x   862         619604606976       0.0%    100.0%      0.0%
 flops    64 x    96 x   862         619604606976       0.0%    100.0%      0.0%
 flops   929 x    96 x   849         620275433472       0.0%    100.0%      0.0%
 flops   920 x    96 x   862         623672033280       0.0%    100.0%      0.0%
 flops   942 x    96 x    96         625621598208       0.0%    100.0%      0.0%
 flops   951 x    96 x   840         628233338880       0.0%    100.0%      0.0%
 flops   942 x    96 x   849         628955283456       0.0%    100.0%      0.0%
 flops   929 x    96 x   862         629773172736       0.0%    100.0%      0.0%
 flops   942 x    96 x   862         638585929728       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         683571924992       0.0%    100.0%      0.0%
 flops   760 x    96 x   840         753087283200       0.0%    100.0%      0.0%
 flops    96 x    96 x    96         819902545920       0.0%    100.0%      0.0%
 flops    96 x    96 x   840         905686548480       0.0%    100.0%      0.0%
 flops     9 x     9 x    96        1065180865536       0.0%    100.0%      0.0%
 flops   951 x    96 x    96        1263197749248       0.0%    100.0%      0.0%
 flops   951 x    96 x   849        1269928820736       0.0%    100.0%      0.0%
 flops   951 x    96 x   862        1289374138368       0.0%    100.0%      0.0%
 flops    22 x     9 x    96        1479042892800       0.0%    100.0%      0.0%
 flops     9 x    22 x    96        1483327752192       0.0%    100.0%      0.0%
 flops   760 x    96 x    96        1514243358720       0.0%    100.0%      0.0%
 flops   760 x    96 x   849        1522312151040       0.0%    100.0%      0.0%
 flops   760 x    96 x   862        1545621995520       0.0%    100.0%      0.0%
 flops    96 x    96 x   849        1830780665856       0.0%    100.0%      0.0%
 flops    96 x    96 x   862        1858813820928       0.0%    100.0%      0.0%
 flops    22 x    22 x    96        2050715774976       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        5962618884096       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8325932617728       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8325932617728       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11452938371072       0.0%    100.0%      0.0%
 flops inhomo. stacks               6920499888128     100.0%      0.0%      0.0%
 flops total                        94.184293E+12       7.3%     92.7%      0.0%
 flops max/rank                      1.486220E+12       7.4%     92.6%      0.0%
 matmuls inhomo. stacks                    168480     100.0%      0.0%      0.0%
 matmuls total                         3090543492       0.0%    100.0%      0.0%
 number of processed stacks               8217740       2.1%     97.9%      0.0%
 average stack size                                     1.0     383.9       0.0
 marketing flops                   144.582793E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             411.340800E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 3790584
 MPI messages size (bytes):
  total size                         4.296164E+12
  min size                           0.000000E+00
  max size                          11.799056E+06
  average size                       1.133378E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23892                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              118100               3862691840
     32768 < size <=   131072             1497000             117745909760
    131072 < size <=  4194304             1818160            1529661358080
   4194304 < size <= 16777216              333432            2644950566544
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58131.
 MP_Allreduce        11058                    879.
 MP_Sync                87
 MP_Alltoall          1969                4394467.
 MP_SendRecv         18176                  24736.
 MP_ISendRecv        18176                  24736.
 MP_Wait             36332
 MP_ISend            16020                 128768.
 MP_IRecv            16020                 128768.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.056  272.943  272.947
 qs_mol_dyn_low                       1  2.0    0.016    0.042  272.324  272.391
 qs_forces                           11  3.9    0.007    0.021  272.105  272.117
 qs_energies                         11  4.9    0.003    0.008  262.744  262.797
 scf_env_do_scf                      11  5.9    0.001    0.006  242.158  242.190
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.041  211.588  211.594
 velocity_verlet                     10  3.0    0.007    0.023  172.213  172.218
 dbcsr_multiply_generic            2507 12.6    0.253    0.279  145.560  149.534
 qs_scf_new_mos                     117  7.6    0.001    0.002  130.468  132.309
 qs_scf_loop_do_ot                  117  8.6    0.001    0.002  130.467  132.308
 ot_scf_mini                        117  9.6    0.004    0.007  121.312  123.022
 multiply_cannon                   2507 13.6    0.338    0.428  110.109  117.608
 multiply_cannon_loop              2507 14.6    0.602    0.678  103.397  113.452
 multiply_cannon_multrec          30084 15.6   83.267   97.140   83.307   97.179
 ot_mini                            117 10.6    0.001    0.002   72.987   75.076
 rebuild_ks_matrix                  128  8.3    0.001    0.001   61.061   62.451
 qs_ks_build_kohn_sham_matrix       128  9.3    0.022    0.030   61.060   62.450
 mp_waitall_1                    240928 16.6   24.561   57.355   24.561   57.355
 qs_ks_update_qs_env                128  7.6    0.001    0.002   55.150   56.452
 multiply_cannon_metrocomm3       30084 15.6    0.155    0.177   10.318   43.740
 apply_preconditioner_dbcsr         128 12.6    0.001    0.001   37.158   39.521
 apply_single                       128 13.6    0.001    0.002   37.157   39.520
 ot_diis_step                       117 11.6    0.018    0.021   38.174   38.177
 qs_ot_get_derivative               117 11.6    0.002    0.004   34.477   36.267
 qs_rho_update_rho_low              128  7.7    0.001    0.001   33.891   34.195
 calculate_rho_elec                 128  8.7    0.075    0.081   33.891   34.194
 sum_up_and_integrate               128 10.3    0.004    0.008   31.320   31.357
 integrate_v_rspace                 128 11.3    0.005    0.006   31.213   31.255
 init_scf_loop                       11  6.9    0.001    0.001   30.429   30.433
 make_m2s                          5014 13.6    0.160    0.175   24.908   25.855
 grid_collocate_task_list           128  9.7   21.882   23.019   21.882   23.019
 qs_ot_get_p                        128 10.4    0.001    0.002   20.181   22.896
 prepare_preconditioner              11  7.9    0.000    0.000   22.573   22.799
 make_preconditioner                 11  8.9    0.000    0.000   22.573   22.799
 make_images                       5014 14.6    1.352    1.713   21.126   22.297
 grid_integrate_task_list           128 12.3   20.883   21.914   20.883   21.914
 make_full_inverse_cholesky          11  9.9    0.000    0.001   21.184   21.590
 qs_ot_get_derivative_diag           77 12.4    0.003    0.004   15.040   16.361
 multiply_cannon_metrocomm4       27577 15.6    0.168    0.195    6.132   15.751
 init_scf_run                        11  5.9    0.000    0.008   15.480   15.481
 scf_env_initial_rho_setup           11  6.9    0.000    0.009   15.480   15.481
 mp_irecv_dv                      74558 16.2    6.210   15.475    6.210   15.475
 mp_sum_l                         12367 13.3    7.060   15.019    7.060   15.019
 make_images_data                  5014 15.6    0.092    0.112   12.418   14.584
 hybrid_alltoall_any               5200 16.5    0.463    2.840   10.652   14.148
 wfi_extrapolate                     11  7.9    0.002    0.005   13.842   13.842
 qs_ot_p2m_diag                      83 11.4    0.115    0.151   11.998   12.064
 fft_wrap_pw1pw2                   1291 11.7    0.029    0.042   11.519   11.766
 cp_fm_cholesky_invert               11 10.9   11.505   11.533   11.505   11.533
 cp_dbcsr_syevd                      83 12.4    0.006    0.007   11.144   11.149
 calculate_dm_sparse                128  9.5    0.001    0.002   10.124   11.093
 density_rs2pw                      128  9.7    0.009    0.010    9.571   10.568
 fft_wrap_pw1pw2_140                523 12.2    0.531    0.563   10.267   10.555
 fft3d_ps                          1291 13.7    4.258    4.552    9.094    9.306
 mp_sum_d                          4469 12.1    4.475    8.404    4.475    8.404
 dbcsr_dot_sd                      1318 12.0    1.039    1.132    4.501    8.373
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.004    8.194    8.222
 mp_alltoall_d11v                  2415 14.1    6.762    7.730    6.762    7.730
 qs_ot_get_orbitals                 117 10.6    0.001    0.002    7.350    7.552
 cp_fm_diag_elpa                     83 13.4    0.001    0.001    7.426    7.434
 potential_pw2rs                    128 12.3    0.018    0.020    7.361    7.423
 cp_fm_diag_elpa_base                83 14.4    7.274    7.297    7.412    7.412
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.616    7.050
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    6.544    6.668
 cp_fm_cholesky_decompose            22 10.9    6.318    6.377    6.318    6.377
 qs_ot_get_derivative_taylor         40 13.0    0.002    0.002    5.569    6.066
 multiply_cannon_metrocomm1       30084 15.6    0.099    0.109    2.277    5.774
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(4n/18r/2t)", y=272.947000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(4n/18r/2t)", y=388.909091, yerr=5.212826
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/23/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops   128 x    64 x    64          15032385536       0.0%    100.0%      0.0%
 flops    64 x    64 x    64          37580963840       0.0%    100.0%      0.0%
 flops   128 x    96 x    64          45097156608       0.0%    100.0%      0.0%
 flops   128 x    64 x    96          45097156608       0.0%    100.0%      0.0%
 flops    96 x    64 x    64          67645734912       0.0%    100.0%      0.0%
 flops   128 x    64 x   862         102363561984       0.0%    100.0%      0.0%
 flops    64 x    96 x    64         112742891520       0.0%    100.0%      0.0%
 flops    64 x    64 x    96         112742891520       0.0%    100.0%      0.0%
 flops   876 x    64 x    64         128138084352       0.0%    100.0%      0.0%
 flops   911 x    64 x    64         133257756672       0.0%    100.0%      0.0%
 flops   128 x    96 x    96         135291469824       0.0%    100.0%      0.0%
 flops   929 x    64 x    64         135890731008       0.0%    100.0%      0.0%
 flops   964 x    64 x    64         141010403328       0.0%    100.0%      0.0%
 flops   128 x    64 x   849         201639591936       0.0%    100.0%      0.0%
 flops    96 x    64 x    96         202937204736       0.0%    100.0%      0.0%
 flops    96 x    96 x    64         202937204736       0.0%    100.0%      0.0%
 flops   720 x    64 x    64         210637946880       0.0%    100.0%      0.0%
 flops    64 x    64 x   862         255908904960       0.0%    100.0%      0.0%
 flops   128 x    96 x   862         307090685952       0.0%    100.0%      0.0%
 flops    64 x    96 x    96         338228674560       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         352505530368       0.0%    100.0%      0.0%
 flops   876 x    64 x    96         384414253056       0.0%    100.0%      0.0%
 flops   876 x    96 x    64         384414253056       0.0%    100.0%      0.0%
 flops   876 x    64 x   862         392803221504       0.0%    100.0%      0.0%
 flops   911 x    96 x    64         399773270016       0.0%    100.0%      0.0%
 flops   911 x    64 x    96         399773270016       0.0%    100.0%      0.0%
 flops   929 x    96 x    64         407672193024       0.0%    100.0%      0.0%
 flops   929 x    64 x    96         407672193024       0.0%    100.0%      0.0%
 flops   911 x    64 x   862         408497414144       0.0%    100.0%      0.0%
 flops   929 x    64 x   862         416568713216       0.0%    100.0%      0.0%
 flops   964 x    64 x    96         423031209984       0.0%    100.0%      0.0%
 flops   964 x    96 x    64         423031209984       0.0%    100.0%      0.0%
 flops   964 x    64 x   862         432262905856       0.0%    100.0%      0.0%
 flops    96 x    64 x   862         460636028928       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         489467860992       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         490886212608       0.0%    100.0%      0.0%
 flops    64 x    64 x   849         504098979840       0.0%    100.0%      0.0%
 flops   128 x    96 x   849         604918775808       0.0%    100.0%      0.0%
 flops    96 x    96 x    96         608811614208       0.0%    100.0%      0.0%
 flops   720 x    96 x    64         631913840640       0.0%    100.0%      0.0%
 flops   720 x    64 x    96         631913840640       0.0%    100.0%      0.0%
 flops   720 x    64 x   862         645703925760       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         678653927424       0.0%    100.0%      0.0%
 flops    64 x    96 x   862         767726714880       0.0%    100.0%      0.0%
 flops   876 x    64 x   849         773758550016       0.0%    100.0%      0.0%
 flops   911 x    64 x   849         804673560576       0.0%    100.0%      0.0%
 flops   929 x    64 x   849         820572708864       0.0%    100.0%      0.0%
 flops   964 x    64 x   849         851487719424       0.0%    100.0%      0.0%
 flops    96 x    64 x   849         907378163712       0.0%    100.0%      0.0%
 flops     9 x     9 x    96        1057516591104       0.0%    100.0%      0.0%
 flops   876 x    96 x    96        1153242759168       0.0%    100.0%      0.0%
 flops   876 x    96 x   862        1178409664512       0.0%    100.0%      0.0%
 flops   911 x    96 x    96        1199319810048       0.0%    100.0%      0.0%
 flops   929 x    96 x    96        1223016579072       0.0%    100.0%      0.0%
 flops   911 x    96 x   862        1225492242432       0.0%    100.0%      0.0%
 flops   929 x    96 x   862        1249706139648       0.0%    100.0%      0.0%
 flops   964 x    96 x    96        1269093629952       0.0%    100.0%      0.0%
 flops   720 x    64 x   849        1271931863040       0.0%    100.0%      0.0%
 flops   964 x    96 x   862        1296788717568       0.0%    100.0%      0.0%
 flops    96 x    96 x   862        1381908086784       0.0%    100.0%      0.0%
 flops    22 x     9 x    96        1468403582976       0.0%    100.0%      0.0%
 flops     9 x    22 x    96        1472658637824       0.0%    100.0%      0.0%
 flops    64 x    96 x   849        1512296939520       0.0%    100.0%      0.0%
 flops   720 x    96 x    96        1895741521920       0.0%    100.0%      0.0%
 flops   720 x    96 x   862        1937111777280       0.0%    100.0%      0.0%
 flops    22 x    22 x    96        2035961782272       0.0%    100.0%      0.0%
 flops   876 x    96 x   849        2321275650048       0.0%    100.0%      0.0%
 flops   911 x    96 x   849        2414020681728       0.0%    100.0%      0.0%
 flops   929 x    96 x   849        2461718126592       0.0%    100.0%      0.0%
 flops   964 x    96 x   849        2554463158272       0.0%    100.0%      0.0%
 flops    96 x    96 x   849        2722134491136       0.0%    100.0%      0.0%
 flops   720 x    96 x   849        3815795589120       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        5921911627776       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8269110153216       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8269110153216       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11374757920768       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%    100.0%      0.0%
 flops max/rank                      2.166472E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         3069347940       0.0%    100.0%      0.0%
 number of processed stacks               8209012       0.0%    100.0%      0.0%
 average stack size                                     0.0     373.9       0.0
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             522.334208E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2385600
 MPI messages size (bytes):
  total size                         4.069300E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.705776E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70188               2295595008
     32768 < size <=   131072              716032              54973693952
    131072 < size <=  4194304             1363760            1386318135296
   4194304 < size <= 16777216              153648            1453842923456
  16777216 < size                           67056            1171888537600
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4007                  58142.
 MP_Allreduce        11096                    960.
 MP_Sync                86
 MP_Alltoall          1955                5835736.
 MP_SendRecv         11938                  47072.
 MP_ISendRecv        11938                  47072.
 MP_Wait             25718
 MP_ISend            11660                 212488.
 MP_IRecv            11660                 212488.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.061  246.141  246.157
 qs_mol_dyn_low                       1  2.0    0.023    0.080  245.597  245.623
 qs_forces                           11  3.9    0.009    0.025  245.318  245.340
 qs_energies                         11  4.9    0.001    0.002  237.247  237.323
 scf_env_do_scf                      11  5.9    0.001    0.001  218.513  218.540
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.010  186.572  186.587
 velocity_verlet                     10  3.0    0.015    0.057  156.463  156.477
 dbcsr_multiply_generic            2485 12.5    0.227    0.302  133.144  136.663
 qs_scf_new_mos                     116  7.6    0.001    0.001  120.444  121.766
 qs_scf_loop_do_ot                  116  8.6    0.001    0.002  120.443  121.765
 ot_scf_mini                        116  9.6    0.004    0.005  112.315  114.227
 multiply_cannon                   2485 13.5    0.312    0.367   99.617  105.018
 multiply_cannon_loop              2485 14.5    0.564    0.710   94.716  101.670
 multiply_cannon_multrec          29820 15.5   74.184   91.009   74.219   91.046
 ot_mini                            116 10.6    0.001    0.001   65.771   67.815
 rebuild_ks_matrix                  127  8.3    0.001    0.001   50.831   52.457
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.020   50.831   52.456
 mp_waitall_1                    212858 16.6   24.243   52.043   24.243   52.043
 qs_ks_update_qs_env                127  7.6    0.001    0.002   45.888   47.368
 multiply_cannon_metrocomm3       29820 15.5    0.128    0.246   12.402   40.282
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   35.278   37.875
 apply_single                       127 13.6    0.001    0.001   35.277   37.875
 ot_diis_step                       116 11.6    0.021    0.023   36.207   36.210
 init_scf_loop                       11  6.9    0.000    0.000   31.820   31.823
 qs_ot_get_derivative               116 11.6    0.002    0.002   29.269   31.215
 qs_rho_update_rho_low              127  7.7    0.001    0.001   26.702   26.916
 calculate_rho_elec                 127  8.7    0.108    0.131   26.701   26.915
 prepare_preconditioner              11  7.9    0.000    0.000   24.863   25.018
 make_preconditioner                 11  8.9    0.000    0.000   24.863   25.018
 sum_up_and_integrate               127 10.3    0.003    0.005   24.826   24.922
 integrate_v_rspace                 127 11.3    0.004    0.005   24.757   24.886
 make_m2s                          4970 13.5    0.146    0.186   22.779   23.874
 make_full_inverse_cholesky          11  9.9    0.000    0.001   23.130   23.765
 qs_ot_get_p                        127 10.4    0.001    0.002   19.900   22.651
 make_images                       4970 14.5    1.365    1.991   19.395   20.557
 grid_collocate_task_list           127  9.7   16.288   17.596   16.288   17.596
 grid_integrate_task_list           127 12.3   16.730   17.431   16.730   17.431
 multiply_cannon_metrocomm4       27335 15.5    0.137    0.255    6.843   17.265
 mp_irecv_dv                      68888 16.3    6.656   17.020    6.656   17.020
 qs_ot_get_derivative_diag           76 12.4    0.003    0.004   12.620   14.046
 init_scf_run                        11  5.9    0.000    0.002   13.995   13.997
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   13.995   13.997
 mp_sum_l                         12261 13.2    7.256   13.924    7.256   13.924
 make_images_data                  4970 15.5    0.082    0.135   11.796   13.045
 wfi_extrapolate                     11  7.9    0.001    0.001   12.476   12.477
 hybrid_alltoall_any               5155 16.4    0.328    1.408   10.289   12.195
 qs_ot_p2m_diag                      82 11.4    0.161    0.193   12.111   12.168
 cp_fm_cholesky_invert               11 10.9   11.872   11.899   11.872   11.899
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   11.144   11.150
 density_rs2pw                      127  9.7    0.007    0.010    8.163   10.267
 fft_wrap_pw1pw2                   1281 11.7    0.020    0.031    9.611   10.084
 calculate_dm_sparse                127  9.5    0.001    0.001    9.001    9.664
 mp_sum_d                          4458 12.1    4.754    9.063    4.754    9.063
 fft3d_ps                          1281 13.7    2.958    3.788    8.003    9.005
 fft_wrap_pw1pw2_140                519 12.2    0.324    0.391    8.394    8.535
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    7.746    7.762
 cp_fm_diag_elpa                     82 13.4    0.001    0.001    7.450    7.457
 mp_alltoall_d11v                  2401 14.1    6.088    7.446    6.088    7.446
 cp_fm_diag_elpa_base                82 14.4    7.210    7.250    7.435    7.435
 dbcsr_dot_sd                      1305 12.0    0.912    1.052    4.411    7.348
 mp_alltoall_z22v                  1281 15.7    4.381    6.795    4.381    6.795
 cp_fm_cholesky_decompose            22 10.9    6.505    6.692    6.505    6.692
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.219    6.645
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    6.260    6.452
 mp_waitany                       11660 13.9    3.369    6.295    3.369    6.295
 transfer_rs2pw                     519 10.6    0.007    0.009    3.574    5.983
 potential_pw2rs                    127 12.3    0.020    0.027    5.703    5.891
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    5.478    5.632
 dbcsr_complete_redistribute        393 12.7    0.977    1.181    4.526    5.629
 mp_allgather_i34                  2485 14.5    2.021    5.581    2.021    5.581
 make_images_sizes                 4970 15.5    0.008    0.016    2.698    5.550
 mp_alltoall_i44                   4970 16.5    2.690    5.543    2.690    5.543
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.002    4.811    5.340
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(4n/12r/3t)", y=246.157000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(4n/12r/3t)", y=481.454545, yerr=0.890724
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/24/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops    96 x   192 x   192          25367150592       0.0%    100.0%      0.0%
 flops    96 x   160 x   192          42278584320       0.0%    100.0%      0.0%
 flops    96 x   192 x   160          42278584320       0.0%    100.0%      0.0%
 flops   347 x   192 x   192          57102630912       0.0%    100.0%      0.0%
 flops   369 x   192 x   192          60722970624       0.0%    100.0%      0.0%
 flops    96 x   160 x   160          70464307200       0.0%    100.0%      0.0%
 flops   347 x   160 x   192          95171051520       0.0%    100.0%      0.0%
 flops   347 x   192 x   160          95171051520       0.0%    100.0%      0.0%
 flops   369 x   160 x   192         101204951040       0.0%    100.0%      0.0%
 flops   369 x   192 x   160         101204951040       0.0%    100.0%      0.0%
 flops    64 x   192 x   192         101468602368       0.0%    100.0%      0.0%
 flops   320 x   192 x   192         105318973440       0.0%    100.0%      0.0%
 flops   342 x   192 x   192         112559652864       0.0%    100.0%      0.0%
 flops    96 x   192 x  1702         113689460736       0.0%    100.0%      0.0%
 flops    96 x   192 x  1707         114023448576       0.0%    100.0%      0.0%
 flops    96 x   192 x  1711         114290638848       0.0%    100.0%      0.0%
 flops   347 x   192 x  1702         115208352768       0.0%    100.0%      0.0%
 flops   347 x   192 x  1707         115546802688       0.0%    100.0%      0.0%
 flops   347 x   192 x  1711         115817562624       0.0%    100.0%      0.0%
 flops   369 x   192 x  1702         122512628736       0.0%    100.0%      0.0%
 flops   369 x   192 x  1707         122872536576       0.0%    100.0%      0.0%
 flops   369 x   192 x  1711         123160462848       0.0%    100.0%      0.0%
 flops    32 x   192 x   192         143747186688       0.0%    100.0%      0.0%
 flops   440 x   192 x   192         144813588480       0.0%    100.0%      0.0%
 flops   462 x   192 x   192         152054267904       0.0%    100.0%      0.0%
 flops   471 x   192 x   192         155016364032       0.0%    100.0%      0.0%
 flops   347 x   160 x   160         158618419200       0.0%    100.0%      0.0%
 flops   369 x   160 x   160         168674918400       0.0%    100.0%      0.0%
 flops    64 x   192 x   160         169114337280       0.0%    100.0%      0.0%
 flops    64 x   160 x   192         169114337280       0.0%    100.0%      0.0%
 flops   320 x   192 x   160         175531622400       0.0%    100.0%      0.0%
 flops   320 x   160 x   192         175531622400       0.0%    100.0%      0.0%
 flops   342 x   160 x   192         187599421440       0.0%    100.0%      0.0%
 flops   342 x   192 x   160         187599421440       0.0%    100.0%      0.0%
 flops    96 x   160 x  1702         189482434560       0.0%    100.0%      0.0%
 flops    96 x   160 x  1707         190039080960       0.0%    100.0%      0.0%
 flops    96 x   160 x  1711         190484398080       0.0%    100.0%      0.0%
 flops   347 x   160 x  1702         192013921280       0.0%    100.0%      0.0%
 flops   347 x   160 x  1707         192578004480       0.0%    100.0%      0.0%
 flops   347 x   160 x  1711         193029271040       0.0%    100.0%      0.0%
 flops   369 x   160 x  1702         204187714560       0.0%    100.0%      0.0%
 flops   369 x   160 x  1707         204787560960       0.0%    100.0%      0.0%
 flops   369 x   160 x  1711         205267438080       0.0%    100.0%      0.0%
 flops   320 x   192 x  1702         212488028160       0.0%    100.0%      0.0%
 flops   320 x   192 x  1707         213112258560       0.0%    100.0%      0.0%
 flops   320 x   192 x  1711         213611642880       0.0%    100.0%      0.0%
 flops   342 x   192 x  1702         227096580096       0.0%    100.0%      0.0%
 flops   342 x   192 x  1707         227763726336       0.0%    100.0%      0.0%
 flops   342 x   192 x  1711         228297443328       0.0%    100.0%      0.0%
 flops    32 x   192 x   160         239578644480       0.0%    100.0%      0.0%
 flops    32 x   160 x   192         239578644480       0.0%    100.0%      0.0%
 flops   440 x   160 x   192         241355980800       0.0%    100.0%      0.0%
 flops   440 x   192 x   160         241355980800       0.0%    100.0%      0.0%
 flops   462 x   192 x   160         253423779840       0.0%    100.0%      0.0%
 flops   462 x   160 x   192         253423779840       0.0%    100.0%      0.0%
 flops   471 x   160 x   192         258360606720       0.0%    100.0%      0.0%
 flops   471 x   192 x   160         258360606720       0.0%    100.0%      0.0%
 flops    64 x   160 x   160         281857228800       0.0%    100.0%      0.0%
 flops   440 x   192 x  1702         292171038720       0.0%    100.0%      0.0%
 flops   320 x   160 x   160         292552704000       0.0%    100.0%      0.0%
 flops   440 x   192 x  1707         293029355520       0.0%    100.0%      0.0%
 flops   440 x   192 x  1711         293716008960       0.0%    100.0%      0.0%
 flops   462 x   192 x  1702         306779590656       0.0%    100.0%      0.0%
 flops   462 x   192 x  1707         307680823296       0.0%    100.0%      0.0%
 flops   462 x   192 x  1711         308401809408       0.0%    100.0%      0.0%
 flops   342 x   160 x   160         312665702400       0.0%    100.0%      0.0%
 flops   471 x   192 x  1702         312755816448       0.0%    100.0%      0.0%
 flops   471 x   192 x  1707         313674605568       0.0%    100.0%      0.0%
 flops   471 x   192 x  1711         314409636864       0.0%    100.0%      0.0%
 flops   320 x   160 x  1702         354146713600       0.0%    100.0%      0.0%
 flops   320 x   160 x  1707         355187097600       0.0%    100.0%      0.0%
 flops   320 x   160 x  1711         356019404800       0.0%    100.0%      0.0%
 flops   342 x   160 x  1702         378494300160       0.0%    100.0%      0.0%
 flops   342 x   160 x  1707         379606210560       0.0%    100.0%      0.0%
 flops   342 x   160 x  1711         380495738880       0.0%    100.0%      0.0%
 flops    32 x   160 x   160         399297740800       0.0%    100.0%      0.0%
 flops   440 x   160 x   160         402259968000       0.0%    100.0%      0.0%
 flops   462 x   160 x   160         422372966400       0.0%    100.0%      0.0%
 flops   471 x   160 x   160         430601011200       0.0%    100.0%      0.0%
 flops    64 x   192 x  1702         454757842944       0.0%    100.0%      0.0%
 flops    64 x   192 x  1707         456093794304       0.0%    100.0%      0.0%
 flops    64 x   192 x  1711         457162555392       0.0%    100.0%      0.0%
 flops   440 x   160 x  1702         486951731200       0.0%    100.0%      0.0%
 flops   440 x   160 x  1707         488382259200       0.0%    100.0%      0.0%
 flops   440 x   160 x  1711         489526681600       0.0%    100.0%      0.0%
 flops   462 x   160 x  1702         511299317760       0.0%    100.0%      0.0%
 flops   462 x   160 x  1707         512801372160       0.0%    100.0%      0.0%
 flops   462 x   160 x  1711         514003015680       0.0%    100.0%      0.0%
 flops   471 x   160 x  1702         521259694080       0.0%    100.0%      0.0%
 flops   471 x   160 x  1707         522791009280       0.0%    100.0%      0.0%
 flops   471 x   160 x  1711         524016061440       0.0%    100.0%      0.0%
 flops     9 x     9 x   192         528759166464       0.0%    100.0%      0.0%
 flops    32 x   192 x  1702         644240277504       0.0%    100.0%      0.0%
 flops    32 x   192 x  1707         646132875264       0.0%    100.0%      0.0%
 flops    32 x   192 x  1711         647646953472       0.0%    100.0%      0.0%
 flops    22 x     9 x   192         734201791488       0.0%    100.0%      0.0%
 flops     9 x    22 x   192         736329318912       0.0%    100.0%      0.0%
 flops   449 x   192 x   192         738878423040       0.0%    100.0%      0.0%
 flops    64 x   160 x  1702         757929738240       0.0%    100.0%      0.0%
 flops    64 x   160 x  1707         760156323840       0.0%    100.0%      0.0%
 flops    64 x   160 x  1711         761937592320       0.0%    100.0%      0.0%
 flops     9 x     9 x   160         881265277440       0.0%    100.0%      0.0%
 flops    22 x    22 x   192        1017980891136       0.0%    100.0%      0.0%
 flops    32 x   160 x  1702        1073733795840       0.0%    100.0%      0.0%
 flops    32 x   160 x  1707        1076888125440       0.0%    100.0%      0.0%
 flops    32 x   160 x  1711        1079411589120       0.0%    100.0%      0.0%
 flops    22 x     9 x   160        1223669652480       0.0%    100.0%      0.0%
 flops     9 x    22 x   160        1227215531520       0.0%    100.0%      0.0%
 flops   449 x   192 x   160        1231464038400       0.0%    100.0%      0.0%
 flops   449 x   160 x   192        1231464038400       0.0%    100.0%      0.0%
 flops   449 x   192 x  1702        1490736322560       0.0%    100.0%      0.0%
 flops   449 x   192 x  1707        1495115688960       0.0%    100.0%      0.0%
 flops   449 x   192 x  1711        1498619182080       0.0%    100.0%      0.0%
 flops    22 x    22 x   160        1696634818560       0.0%    100.0%      0.0%
 flops   449 x   160 x   160        2052440064000       0.0%    100.0%      0.0%
 flops   449 x   160 x  1702        2484560537600       0.0%    100.0%      0.0%
 flops   449 x   160 x  1707        2491859481600       0.0%    100.0%      0.0%
 flops   449 x   160 x  1711        2497698636800       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        5921921912832       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8269110153216       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8269110153216       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11374757920768       0.0%    100.0%      0.0%
 flops inhomo. stacks               3843113926656     100.0%      0.0%      0.0%
 flops total                        92.944115E+12       4.1%     95.9%      0.0%
 flops max/rank                      3.293516E+12      11.2%     88.8%      0.0%
 matmuls inhomo. stacks                     49320     100.0%      0.0%      0.0%
 matmuls total                         2942138950       0.0%    100.0%      0.0%
 number of processed stacks               5574806       0.9%     99.1%      0.0%
 average stack size                                     1.0     532.5       0.0
 marketing flops                   143.511165E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             644.792320E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  894600
 MPI messages size (bytes):
  total size                         2.201845E+12
  min size                           0.000000E+00
  max size                          23.420168E+06
  average size                       2.461262E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                5610                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 330                 14417920
    131072 < size <=  4194304              813420            1008310681600
   4194304 < size <= 16777216               52380             660837893360
  16777216 < size                           22860             532676608000
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast              125                     12.
 MP_Allreduce        13451                     37.
 MP_Alltoall          9584                 367498.
 MP_ISend            59596                1072216.
 MP_IRecv            59596                1065100.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  57961.
 MP_Allreduce        11085                   1001.
 MP_Sync                86
 MP_Alltoall          1700                8593923.
 MP_SendRecv          8890                  54272.
 MP_ISendRecv         8890                  54272.
 MP_Wait             20550
 MP_ISend             9540                 307877.
 MP_IRecv             9540                 307877.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.044  258.308  258.315
 qs_mol_dyn_low                       1  2.0    0.007    0.015  257.843  257.869
 qs_forces                           11  3.9    0.004    0.005  257.699  257.713
 qs_energies                         11  4.9    0.002    0.003  248.176  248.261
 scf_env_do_scf                      11  5.9    0.001    0.004  228.025  228.041
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.014  198.022  198.026
 velocity_verlet                     10  3.0    0.001    0.001  163.302  163.309
 dbcsr_multiply_generic            2485 12.5    0.236    0.296  130.240  133.368
 qs_scf_new_mos                     116  7.6    0.001    0.001  120.860  122.218
 qs_scf_loop_do_ot                  116  8.6    0.001    0.002  120.859  122.217
 ot_scf_mini                        116  9.6    0.004    0.005  111.915  113.229
 multiply_cannon                   2485 13.5    0.324    0.354   93.727  101.837
 multiply_cannon_loop              2485 14.5    0.297    0.366   86.074   93.851
 multiply_cannon_multrec          14910 15.5   73.125   82.775   73.160   82.807
 ot_mini                            116 10.6    0.001    0.001   66.176   67.553
 rebuild_ks_matrix                  127  8.3    0.001    0.001   55.166   57.156
 qs_ks_build_kohn_sham_matrix       127  9.3    0.019    0.023   55.166   57.156
 qs_ks_update_qs_env                127  7.6    0.001    0.001   49.894   51.795
 mp_waitall_1                    170050 16.6   19.894   35.740   19.894   35.740
 qs_rho_update_rho_low              127  7.7    0.001    0.001   34.784   35.150
 calculate_rho_elec                 127  8.7    0.146    0.156   34.783   35.149
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   31.854   34.529
 apply_single                       127 13.6    0.001    0.001   31.854   34.529
 qs_ot_get_derivative               116 11.6    0.002    0.002   32.635   33.965
 ot_diis_step                       116 11.6    0.024    0.026   33.317   33.319
 init_scf_loop                       11  6.9    0.000    0.001   29.849   29.854
 sum_up_and_integrate               127 10.3    0.004    0.007   29.285   29.365
 integrate_v_rspace                 127 11.3    0.004    0.005   29.181   29.261
 make_m2s                          4970 13.5    0.131    0.159   24.321   25.580
 grid_collocate_task_list           127  9.7   23.951   24.534   23.951   24.534
 qs_ot_get_p                        127 10.4    0.001    0.002   21.232   22.877
 prepare_preconditioner              11  7.9    0.000    0.000   22.578   22.754
 make_preconditioner                 11  8.9    0.000    0.000   22.578   22.754
 make_images                       4970 14.5    2.164    2.777   20.707   22.143
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.924   21.237
 grid_integrate_task_list           127 12.3   20.755   21.233   20.755   21.233
 multiply_cannon_metrocomm3       14910 15.5    0.059    0.110    3.582   17.837
 qs_ot_get_derivative_diag           76 12.4    0.003    0.004   14.318   15.319
 init_scf_run                        11  5.9    0.000    0.006   14.416   14.418
 scf_env_initial_rho_setup           11  6.9    0.001    0.004   14.416   14.417
 make_images_data                  4970 15.5    0.076    0.113   12.346   14.351
 hybrid_alltoall_any               5155 16.4    0.750    4.754   10.699   13.184
 wfi_extrapolate                     11  7.9    0.001    0.002   12.851   12.851
 qs_ot_p2m_diag                      82 11.4    0.213    0.277   12.373   12.486
 mp_sum_l                         12261 13.2    8.218   12.270    8.218   12.270
 fft_wrap_pw1pw2                   1281 11.7    0.025    0.039   11.241   11.422
 cp_dbcsr_syevd                      82 12.4    0.006    0.007   11.367   11.372
 cp_fm_cholesky_invert               11 10.9   11.304   11.319   11.304   11.319
 calculate_dm_sparse                127  9.5    0.001    0.002    9.929   10.996
 mp_irecv_dv                      36438 16.2    4.150   10.637    4.150   10.637
 fft_wrap_pw1pw2_140                519 12.2    0.545    0.569   10.087   10.314
 multiply_cannon_metrocomm4       12425 15.5    0.061    0.110    3.812    9.607
 fft3d_ps                          1281 13.7    4.386    4.687    8.819    8.975
 density_rs2pw                      127  9.7    0.008    0.012    8.306    8.861
 multiply_cannon_metrocomm1       14910 15.5    0.076    0.133    4.541    7.683
 cp_fm_diag_elpa                     82 13.4    0.001    0.001    7.657    7.668
 cp_fm_diag_elpa_base                82 14.4    7.505    7.535    7.647    7.647
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.004    7.359    7.375
 mp_alltoall_d11v                  2401 14.1    6.366    6.902    6.366    6.902
 cp_fm_cholesky_decompose            22 10.9    6.676    6.850    6.676    6.850
 dbcsr_dot_sd                      1305 12.0    1.283    1.378    4.581    6.830
 mp_sum_d                          4454 12.1    4.496    6.808    4.496    6.808
 qs_ot_get_orbitals                 116 10.6    0.001    0.002    6.054    6.253
 potential_pw2rs                    127 12.3    0.026    0.030    6.164    6.246
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    6.011    6.209
 mp_allgather_i34                  2485 14.5    2.578    6.166    2.578    6.166
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.661    6.158
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.002    5.412    5.745
 dbcsr_complete_redistribute        393 12.7    1.340    1.423    4.769    5.193
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(4n/9r/4t)", y=258.315000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(4n/9r/4t)", y=611.545455, yerr=1.924183
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/25/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops    96 x   192 x    64          17081303040       0.0%    100.0%      0.0%
 flops    96 x   160 x    64          28468838400       0.0%    100.0%      0.0%
 flops   267 x   192 x    64          29554311168       0.0%    100.0%      0.0%
 flops   289 x   192 x    64          31989497856       0.0%    100.0%      0.0%
 flops   311 x   192 x    64          34424684544       0.0%    100.0%      0.0%
 flops   342 x   192 x    64          37856083968       0.0%    100.0%      0.0%
 flops   409 x   192 x    64          45272334336       0.0%    100.0%      0.0%
 flops   418 x   192 x    64          46268547072       0.0%    100.0%      0.0%
 flops   427 x   192 x    64          47264759808       0.0%    100.0%      0.0%
 flops   436 x   192 x    64          48260972544       0.0%    100.0%      0.0%
 flops   267 x   160 x    64          49257185280       0.0%    100.0%      0.0%
 flops    96 x   192 x    96          51243909120       0.0%    100.0%      0.0%
 flops   289 x   160 x    64          53315829760       0.0%    100.0%      0.0%
 flops    64 x   192 x    64          56937676800       0.0%    100.0%      0.0%
 flops   311 x   160 x    64          57374474240       0.0%    100.0%      0.0%
 flops   342 x   160 x    64          63093473280       0.0%    100.0%      0.0%
 flops   409 x   160 x    64          75453890560       0.0%    100.0%      0.0%
 flops   418 x   160 x    64          77114245120       0.0%    100.0%      0.0%
 flops   427 x   160 x    64          78774599680       0.0%    100.0%      0.0%
 flops   436 x   160 x    64          80434954240       0.0%    100.0%      0.0%
 flops    96 x   160 x    96          85406515200       0.0%    100.0%      0.0%
 flops   267 x   192 x    96          88662933504       0.0%    100.0%      0.0%
 flops   267 x   192 x   862          90500235264       0.0%    100.0%      0.0%
 flops    32 x   192 x    64          91100282880       0.0%    100.0%      0.0%
 flops    64 x   160 x    64          94896128000       0.0%    100.0%      0.0%
 flops   289 x   192 x    96          95968493568       0.0%    100.0%      0.0%
 flops   289 x   192 x   862          97957183488       0.0%    100.0%      0.0%
 flops   453 x   192 x    64         100285415424       0.0%    100.0%      0.0%
 flops   311 x   192 x    96         103274053632       0.0%    100.0%      0.0%
 flops   311 x   192 x   862         105414131712       0.0%    100.0%      0.0%
 flops   342 x   192 x    96         113568251904       0.0%    100.0%      0.0%
 flops   342 x   192 x   862         115921649664       0.0%    100.0%      0.0%
 flops    96 x   192 x   862         116175863808       0.0%    100.0%      0.0%
 flops   409 x   192 x    96         135817003008       0.0%    100.0%      0.0%
 flops   409 x   192 x   862         138631446528       0.0%    100.0%      0.0%
 flops   418 x   192 x    96         138805641216       0.0%    100.0%      0.0%
 flops   418 x   192 x   862         141682016256       0.0%    100.0%      0.0%
 flops   427 x   192 x    96         141794279424       0.0%    100.0%      0.0%
 flops   427 x   192 x   862         144732585984       0.0%    100.0%      0.0%
 flops   436 x   192 x    96         144782917632       0.0%    100.0%      0.0%
 flops   440 x   192 x    64         146111201280       0.0%    100.0%      0.0%
 flops   267 x   160 x    96         147771555840       0.0%    100.0%      0.0%
 flops   436 x   192 x   862         147783155712       0.0%    100.0%      0.0%
 flops   267 x   160 x   862         150833725440       0.0%    100.0%      0.0%
 flops    32 x   160 x    64         151833804800       0.0%    100.0%      0.0%
 flops   289 x   160 x    96         159947489280       0.0%    100.0%      0.0%
 flops   289 x   160 x   862         163261972480       0.0%    100.0%      0.0%
 flops   453 x   160 x    64         167142359040       0.0%    100.0%      0.0%
 flops    64 x   192 x    96         170813030400       0.0%    100.0%      0.0%
 flops   311 x   160 x    96         172123422720       0.0%    100.0%      0.0%
 flops   311 x   160 x   862         175690219520       0.0%    100.0%      0.0%
 flops   267 x   192 x   849         178270765056       0.0%    100.0%      0.0%
 flops   342 x   160 x    96         189280419840       0.0%    100.0%      0.0%
 flops   289 x   192 x   849         192959741952       0.0%    100.0%      0.0%
 flops   342 x   160 x   862         193202749440       0.0%    100.0%      0.0%
 flops    96 x   160 x   862         193626439680       0.0%    100.0%      0.0%
 flops   311 x   192 x   849         207648718848       0.0%    100.0%      0.0%
 flops   409 x   160 x    96         226361671680       0.0%    100.0%      0.0%
 flops   342 x   192 x   849         228346822656       0.0%    100.0%      0.0%
 flops    96 x   192 x   849         228847583232       0.0%    100.0%      0.0%
 flops   409 x   160 x   862         231052410880       0.0%    100.0%      0.0%
 flops   418 x   160 x    96         231342735360       0.0%    100.0%      0.0%
 flops   418 x   160 x   862         236136693760       0.0%    100.0%      0.0%
 flops   427 x   160 x    96         236323799040       0.0%    100.0%      0.0%
 flops   427 x   160 x   862         241220976640       0.0%    100.0%      0.0%
 flops   436 x   160 x    96         241304862720       0.0%    100.0%      0.0%
 flops   440 x   160 x    64         243518668800       0.0%    100.0%      0.0%
 flops   436 x   160 x   862         246305259520       0.0%    100.0%      0.0%
 flops   409 x   192 x   849         273081434112       0.0%    100.0%      0.0%
 flops    32 x   192 x    96         273300848640       0.0%    100.0%      0.0%
 flops   418 x   192 x   849         279090561024       0.0%    100.0%      0.0%
 flops    64 x   160 x    96         284688384000       0.0%    100.0%      0.0%
 flops   427 x   192 x   849         285099687936       0.0%    100.0%      0.0%
 flops   436 x   192 x   849         291108814848       0.0%    100.0%      0.0%
 flops   267 x   160 x   849         297117941760       0.0%    100.0%      0.0%
 flops   453 x   192 x    96         300856246272       0.0%    100.0%      0.0%
 flops   453 x   192 x   862         307090685952       0.0%    100.0%      0.0%
 flops   289 x   160 x   849         321599569920       0.0%    100.0%      0.0%
 flops   311 x   160 x   849         346081198080       0.0%    100.0%      0.0%
 flops     9 x     9 x    64         355059998208       0.0%    100.0%      0.0%
 flops   342 x   160 x   849         380578037760       0.0%    100.0%      0.0%
 flops    96 x   160 x   849         381412638720       0.0%    100.0%      0.0%
 flops    64 x   192 x   862         387252879360       0.0%    100.0%      0.0%
 flops   440 x   192 x    96         438333603840       0.0%    100.0%      0.0%
 flops   440 x   192 x   862         447416893440       0.0%    100.0%      0.0%
 flops   409 x   160 x   849         455135723520       0.0%    100.0%      0.0%
 flops    32 x   160 x    96         455501414400       0.0%    100.0%      0.0%
 flops   418 x   160 x   849         465150935040       0.0%    100.0%      0.0%
 flops   427 x   160 x   849         475166146560       0.0%    100.0%      0.0%
 flops   436 x   160 x   849         485181358080       0.0%    100.0%      0.0%
 flops    22 x     9 x    64         493014297600       0.0%    100.0%      0.0%
 flops     9 x    22 x    64         494442584064       0.0%    100.0%      0.0%
 flops   453 x   160 x    96         501427077120       0.0%    100.0%      0.0%
 flops   453 x   160 x   862         511817809920       0.0%    100.0%      0.0%
 flops   453 x   192 x   849         604918775808       0.0%    100.0%      0.0%
 flops    32 x   192 x   862         619604606976       0.0%    100.0%      0.0%
 flops    64 x   160 x   862         645421465600       0.0%    100.0%      0.0%
 flops    22 x    22 x    64         683571924992       0.0%    100.0%      0.0%
 flops   440 x   160 x    96         730556006400       0.0%    100.0%      0.0%
 flops   440 x   160 x   862         745694822400       0.0%    100.0%      0.0%
 flops    64 x   192 x   849         762825277440       0.0%    100.0%      0.0%
 flops   440 x   192 x   849         881338613760       0.0%    100.0%      0.0%
 flops   453 x   160 x   849        1008197959680       0.0%    100.0%      0.0%
 flops    32 x   160 x   862        1032674344960       0.0%    100.0%      0.0%
 flops     9 x     9 x    96        1065179994624       0.0%    100.0%      0.0%
 flops    32 x   192 x   849        1220520443904       0.0%    100.0%      0.0%
 flops    64 x   160 x   849        1271375462400       0.0%    100.0%      0.0%
 flops   440 x   160 x   849        1468897689600       0.0%    100.0%      0.0%
 flops    22 x     9 x    96        1479042892800       0.0%    100.0%      0.0%
 flops     9 x    22 x    96        1483327752192       0.0%    100.0%      0.0%
 flops    32 x   160 x   849        2034200739840       0.0%    100.0%      0.0%
 flops    22 x    22 x    96        2050715774976       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        5962613575680       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8325932617728       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8325932617728       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11452938371072       0.0%    100.0%      0.0%
 flops inhomo. stacks              22380222873600     100.0%      0.0%      0.0%
 flops total                        95.022974E+12      23.6%     76.4%      0.0%
 flops max/rank                      5.030957E+12      27.1%     72.9%      0.0%
 matmuls inhomo. stacks                    645336     100.0%      0.0%      0.0%
 matmuls total                         3090444320       0.0%    100.0%      0.0%
 number of processed stacks               8282084       7.8%     92.2%      0.0%
 average stack size                                     1.0     404.6       0.0
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             850.477056E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1143192
 MPI messages size (bytes):
  total size                         2.023815E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.770319E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              319024              36042702848
    131072 < size <=  4194304              715736             785529176064
   4194304 < size <= 16777216               70320             665379241840
  16777216 < size                           30720             536870912000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3994                  58319.
 MP_Allreduce        11062                   1083.
 MP_Sync                87
 MP_Alltoall          1712               12503084.
 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    0.019    0.047  315.923  315.928
 qs_mol_dyn_low                       1  2.0    0.046    0.102  315.436  315.456
 qs_forces                           11  3.9    0.004    0.005  315.020  315.032
 qs_energies                         11  4.9    0.002    0.002  305.022  305.047
 scf_env_do_scf                      11  5.9    0.001    0.004  281.764  281.785
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.031  225.095  225.101
 velocity_verlet                     10  3.0    0.009    0.033  206.745  206.763
 dbcsr_multiply_generic            2507 12.6    0.266    0.318  156.184  159.583
 qs_scf_new_mos                     117  7.6    0.001    0.002  141.407  142.623
 qs_scf_loop_do_ot                  117  8.6    0.001    0.002  141.405  142.621
 ot_scf_mini                        117  9.6    0.004    0.005  131.991  133.215
 multiply_cannon                   2507 13.6    0.352    0.390  102.940  114.378
 multiply_cannon_loop              2507 14.6    0.524    0.657   95.938  106.312
 multiply_cannon_multrec          30084 15.6   85.481   97.684   85.522   97.723
 ot_mini                            117 10.6    0.001    0.001   80.238   81.664
 rebuild_ks_matrix                  128  8.3    0.001    0.001   61.340   63.241
 qs_ks_build_kohn_sham_matrix       128  9.3    0.020    0.022   61.340   63.240
 qs_ks_update_qs_env                128  7.6    0.001    0.001   55.750   57.516
 init_scf_loop                       11  6.9    0.000    0.001   56.488   56.493
 prepare_preconditioner              11  7.9    0.000    0.000   48.244   48.421
 make_preconditioner                 11  8.9    0.000    0.000   48.243   48.421
 make_full_inverse_cholesky          11  9.9    0.022    0.031   39.733   46.399
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   43.510   45.455
 apply_single                       128 13.6    0.001    0.001   43.509   45.455
 ot_diis_step                       117 11.6    0.027    0.029   43.580   43.582
 make_m2s                          5014 13.6    0.160    0.198   38.220   39.443
 qs_ot_get_derivative               117 11.6    0.002    0.002   36.423   37.728
 qs_rho_update_rho_low              128  7.7    0.001    0.001   36.271   36.411
 calculate_rho_elec                 128  8.7    0.213    0.229   36.270   36.410
 make_images                       5014 14.6    3.132    3.775   31.654   32.579
 sum_up_and_integrate               128 10.3    0.003    0.007   30.231   30.281
 integrate_v_rspace                 128 11.3    0.004    0.005   30.123   30.177
 mp_waitall_1                    147882 16.7   20.846   27.328   20.846   27.328
 grid_collocate_task_list           128  9.7   24.901   25.351   24.901   25.351
 qs_ot_get_p                        128 10.4    0.001    0.002   22.560   24.270
 cp_fm_upper_to_full                105 14.8   15.403   22.284   15.403   22.284
 make_images_data                  5014 15.6    0.088    0.136   19.560   21.943
 grid_integrate_task_list           128 12.3   21.426   21.879   21.426   21.879
 hybrid_alltoall_any               5200 16.5    0.690    2.437   18.085   20.216
 dbcsr_complete_redistribute        395 12.7    1.837    1.962   12.430   17.545
 qs_ot_get_derivative_diag           77 12.4    0.003    0.004   16.294   17.144
 init_scf_run                        11  5.9    0.000    0.001   16.645   16.647
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   16.645   16.647
 copy_fm_to_dbcsr                   209 11.7    0.002    0.003   10.338   15.458
 multiply_cannon_metrocomm4       25070 15.6    0.116    0.216    6.123   15.273
 mp_irecv_dv                      76098 16.2    5.991   15.126    5.991   15.126
 wfi_extrapolate                     11  7.9    0.001    0.002   14.963   14.964
 cp_fm_cholesky_invert               11 10.9   14.863   14.883   14.863   14.883
 qs_ot_p2m_diag                      83 11.4    0.308    0.349   13.731   13.819
 transfer_fm_to_dbcsr                11  9.9    0.032    0.045    8.475   13.506
 mp_sum_l                         12367 13.3    7.983   13.453    7.983   13.453
 mp_alltoall_i22                    716 14.1    8.113   13.313    8.113   13.313
 cp_dbcsr_syevd                      83 12.4    0.006    0.007   12.487   12.504
 fft_wrap_pw1pw2                   1291 11.7    0.023    0.031   11.954   11.998
 calculate_dm_sparse                128  9.5    0.001    0.002   10.492   10.906
 fft_wrap_pw1pw2_140                523 12.2    0.580    0.598   10.779   10.849
 fft3d_ps                          1291 13.7    4.558    4.683    9.320    9.389
 density_rs2pw                      128  9.7    0.009    0.013    8.704    9.308
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.004    9.150    9.217
 cp_fm_diag_elpa                     83 13.4    0.001    0.001    8.902    8.911
 cp_fm_diag_elpa_base                83 14.4    8.042    8.309    8.892    8.892
 multiply_cannon_metrocomm3       30084 15.6    0.077    0.142    3.048    8.054
 mp_alltoall_d11v                  2415 14.1    7.461    7.844    7.461    7.844
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.946    7.626
 cp_fm_cholesky_decompose            22 10.9    7.373    7.488    7.373    7.488
 dbcsr_make_dense_low             13013 15.7    0.131    0.189    6.662    7.273
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    6.937    7.076
 dbcsr_dot_sd                      1318 12.0    1.672    1.784    4.198    7.028
 make_dense_data                  13013 16.7    6.127    6.559    6.473    6.969
 dbcsr_make_images_dense           4384 14.8    0.092    0.131    6.145    6.798
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    6.424    6.572
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.002    5.953    6.391
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(4n/6r/6t)", y=315.928000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(4n/6r/6t)", y=766.545455, yerr=15.905194
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/26/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops   160 x   256 x   256         190589173760       0.0%    100.0%      0.0%
 flops   182 x   256 x   256         216795185152       0.0%    100.0%      0.0%
 flops   267 x   256 x   256         318045683712       0.0%    100.0%      0.0%
 flops   169 x   256 x   256         402619629568       0.0%    100.0%      0.0%
 flops   160 x   256 x  2560         432852172800       0.0%    100.0%      0.0%
 flops   182 x   256 x  2560         492369346560       0.0%    100.0%      0.0%
 flops    64 x   256 x   256         613375016960       0.0%    100.0%      0.0%
 flops   302 x   256 x   256         719474130944       0.0%    100.0%      0.0%
 flops   267 x   256 x  2560         722322063360       0.0%    100.0%      0.0%
 flops   324 x   256 x   256         771886153728       0.0%    100.0%      0.0%
 flops   169 x   256 x  2560         914400215040       0.0%    100.0%      0.0%
 flops    32 x   256 x   256        1349425037312       0.0%    100.0%      0.0%
 flops     9 x     9 x   256        1430457200640       0.0%    100.0%      0.0%
 flops   302 x   256 x  2560        1634016952320       0.0%    100.0%      0.0%
 flops   324 x   256 x  2560        1753051299840       0.0%    100.0%      0.0%
 flops    22 x     9 x   256        1986252263424       0.0%    100.0%      0.0%
 flops     9 x    22 x   256        1992003932160       0.0%    100.0%      0.0%
 flops   311 x   256 x   256        2222746238976       0.0%    100.0%      0.0%
 flops    22 x    22 x   256        2753958699008       0.0%    100.0%      0.0%
 flops    64 x   256 x  2560        3093718630400       0.0%    100.0%      0.0%
 flops   289 x   256 x   256        3442516951040       0.0%    100.0%      0.0%
 flops   311 x   256 x  2560        5048138465280       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        6003313201152       0.0%    100.0%      0.0%
 flops    32 x   256 x  2560        6806180986880       0.0%    100.0%      0.0%
 flops   289 x   256 x  2560        7818392371200       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8382789550080       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8382789550080       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11531114856448       0.0%    100.0%      0.0%
 flops inhomo. stacks              13914431553536     100.0%      0.0%      0.0%
 flops total                        95.347408E+12      14.6%     85.4%      0.0%
 flops max/rank                      7.230276E+12      22.4%     77.6%      0.0%
 matmuls inhomo. stacks                    122672     100.0%      0.0%      0.0%
 matmuls total                         2939461244       0.0%    100.0%      0.0%
 number of processed stacks               4568676       2.7%     97.3%      0.0%
 average stack size                                     1.0     661.1       0.0
 marketing flops                   145.650931E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.189560E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242784
 MPI messages size (bytes):
  total size                         1.341806E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.526748E+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              115008              60297314304
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726592338480
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               31                     12.
 MP_Allreduce        13501                     37.
 MP_Alltoall          9724                 750341.
 MP_ISend            40420                2093556.
 MP_IRecv            40420                2092660.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  57624.
 MP_Allreduce        11184                   1163.
 MP_Sync                88
 MP_Alltoall          1724               18848050.
 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    0.020    0.044  311.435  311.446
 qs_mol_dyn_low                       1  2.0    0.008    0.022  310.922  310.957
 qs_forces                           11  3.9    0.004    0.005  310.724  310.738
 qs_energies                         11  4.9    0.002    0.002  300.808  300.844
 scf_env_do_scf                      11  5.9    0.001    0.002  276.188  276.206
 scf_env_do_scf_inner_loop          118  6.6    0.004    0.021  234.155  234.176
 velocity_verlet                     10  3.0    0.001    0.001  200.170  200.182
 dbcsr_multiply_generic            2529 12.6    0.274    0.343  164.688  167.573
 qs_scf_new_mos                     118  7.6    0.001    0.001  149.089  150.767
 qs_scf_loop_do_ot                  118  8.6    0.001    0.002  149.088  150.766
 ot_scf_mini                        118  9.6    0.004    0.005  138.959  140.938
 multiply_cannon                   2529 13.6    0.362    0.420  113.900  120.778
 multiply_cannon_loop              2529 14.6    0.350    0.487  102.849  108.487
 multiply_cannon_multrec          10116 15.6   83.727   94.853   83.770   94.894
 ot_mini                            118 10.6    0.001    0.001   83.704   85.708
 rebuild_ks_matrix                  129  8.3    0.001    0.001   62.459   64.251
 qs_ks_build_kohn_sham_matrix       129  9.3    0.020    0.022   62.458   64.250
 qs_ks_update_qs_env                129  7.6    0.001    0.001   57.147   58.793
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   47.236   49.329
 apply_single                       129 13.6    0.001    0.001   47.236   49.329
 ot_diis_step                       118 11.6    0.032    0.040   47.491   47.493
 make_m2s                          5058 13.6    0.131    0.168   36.822   43.716
 init_scf_loop                       11  6.9    0.000    0.001   41.820   41.827
 mp_waitall_1                    126876 16.7   31.048   40.780   31.048   40.780
 qs_ot_get_derivative               118 11.6    0.002    0.002   36.109   38.122
 qs_rho_update_rho_low              129  7.7    0.001    0.001   36.325   36.552
 calculate_rho_elec                 129  8.7    0.318    0.329   36.324   36.552
 make_images                       5058 14.6    3.542    4.772   29.540   35.364
 prepare_preconditioner              11  7.9    0.000    0.000   33.296   33.413
 make_preconditioner                 11  8.9    0.000    0.000   33.296   33.413
 make_full_inverse_cholesky          11  9.9    0.019    0.038   30.517   30.919
 sum_up_and_integrate               129 10.3    0.002    0.003   29.299   29.340
 integrate_v_rspace                 129 11.3    0.004    0.005   29.198   29.241
 qs_ot_get_p                        129 10.4    0.001    0.002   24.238   26.574
 make_images_data                  5058 15.6    0.077    0.111   18.695   25.216
 grid_collocate_task_list           129  9.7   23.419   24.799   23.419   24.799
 hybrid_alltoall_any               5245 16.5    1.115    4.978   17.926   23.402
 multiply_cannon_metrocomm1       10116 15.6    0.049    0.081   11.318   21.612
 grid_integrate_task_list           129 12.3   20.032   20.677   20.032   20.677
 qs_ot_get_derivative_diag           78 12.4    0.003    0.004   16.207   17.732
 cp_fm_cholesky_invert               11 10.9   17.360   17.376   17.360   17.376
 init_scf_run                        11  5.9    0.000    0.002   17.176   17.177
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   17.176   17.177
 mp_allgather_i34                  2529 14.6    7.830   17.026    7.830   17.026
 wfi_extrapolate                     11  7.9    0.001    0.001   15.408   15.408
 qs_ot_p2m_diag                      84 11.4    0.435    0.447   15.034   15.063
 cp_dbcsr_syevd                      84 12.4    0.006    0.007   13.700   13.703
 fft_wrap_pw1pw2                   1301 11.7    0.022    0.026   13.152   13.437
 density_rs2pw                      129  9.7    0.008    0.010   10.044   13.148
 fft_wrap_pw1pw2_140                527 12.2    0.719    0.772   11.678   12.122
 calculate_dm_sparse                129  9.5    0.001    0.002   11.288   11.921
 multiply_cannon_metrocomm4        7587 15.6    0.038    0.074    5.080   11.785
 mp_irecv_dv                      29102 15.9    5.057   11.768    5.057   11.768
 mp_sum_l                         12473 13.3    6.628   10.486    6.628   10.486
 fft3d_ps                          1301 13.7    4.926    5.067   10.158   10.288
 cp_fm_diag_elpa                     84 13.4    0.001    0.001   10.152   10.155
 cp_fm_diag_elpa_base                84 14.4    9.773    9.897   10.143   10.143
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    9.710    9.787
 dbcsr_make_dense_low              6496 15.6    0.079    0.109    7.719    9.365
 mp_alltoall_d11v                  2429 14.1    8.056    9.247    8.056    9.247
 make_dense_data                   6496 16.6    7.397    8.916    7.609    9.223
 dbcsr_make_images_dense           4424 14.8    0.048    0.066    6.906    8.670
 dbcsr_data_release              190888 16.1    4.760    8.470    4.760    8.470
 cp_fm_cholesky_decompose            22 10.9    8.046    8.250    8.046    8.250
 multiply_cannon_metrocomm3       10116 15.6    0.038    0.070    2.138    7.983
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    7.540    7.954
 dbcsr_complete_redistribute        397 12.7    2.569    2.655    7.497    7.893
 dbcsr_dot_sd                      1331 12.0    2.333    2.366    4.749    7.286
 qs_ot_get_orbitals                 118 10.6    0.001    0.002    6.905    6.952
 dbcsr_destroy                    27311 14.2    0.082    0.142    3.674    6.699
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    6.446    6.586
 copy_dbcsr_to_fm                   187 11.8    0.004    0.006    5.737    6.375
 mp_waitany                       10760 13.9    3.425    6.344    3.425    6.344
 qs_ot_get_derivative_taylor         40 13.0    0.002    0.002    5.875    6.319
 transfer_rs2pw                     527 10.6    0.007    0.009    3.394    6.300
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(4n/4r/9t)", y=311.446000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(4n/4r/9t)", y=1075.000000, yerr=15.920256
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/27/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops    32 x   192 x   192         120758206464       0.0%    100.0%      0.0%
 flops   462 x   192 x   192         154779254784       0.0%    100.0%      0.0%
 flops    64 x   192 x   192         155260551168       0.0%    100.0%      0.0%
 flops   462 x   192 x  1702         155805382656       0.0%    100.0%      0.0%
 flops    32 x   192 x   160         201263677440       0.0%    100.0%      0.0%
 flops    32 x   160 x   192         201263677440       0.0%    100.0%      0.0%
 flops   440 x   192 x   192         221113221120       0.0%    100.0%      0.0%
 flops   440 x   192 x  1702         222579118080       0.0%    100.0%      0.0%
 flops   462 x   160 x   192         257965424640       0.0%    100.0%      0.0%
 flops   462 x   192 x   160         257965424640       0.0%    100.0%      0.0%
 flops    64 x   192 x   160         258767585280       0.0%    100.0%      0.0%
 flops    64 x   160 x   192         258767585280       0.0%    100.0%      0.0%
 flops   462 x   160 x  1702         259675637760       0.0%    100.0%      0.0%
 flops    32 x   192 x  1702         269960183808       0.0%    100.0%      0.0%
 flops   453 x   192 x   192         303528148992       0.0%    100.0%      0.0%
 flops   453 x   192 x  1702         305540425728       0.0%    100.0%      0.0%
 flops   462 x   192 x  1698         310878425088       0.0%    100.0%      0.0%
 flops   462 x   192 x  1711         313258530816       0.0%    100.0%      0.0%
 flops    32 x   160 x   160         335439462400       0.0%    100.0%      0.0%
 flops    64 x   192 x  1702         347091664896       0.0%    100.0%      0.0%
 flops   440 x   192 x   160         368522035200       0.0%    100.0%      0.0%
 flops   440 x   160 x   192         368522035200       0.0%    100.0%      0.0%
 flops   440 x   160 x  1702         370965196800       0.0%    100.0%      0.0%
 flops   449 x   192 x   192         376059985920       0.0%    100.0%      0.0%
 flops   449 x   192 x  1702         378553121280       0.0%    100.0%      0.0%
 flops   462 x   160 x   160         429942374400       0.0%    100.0%      0.0%
 flops    64 x   160 x   160         431279308800       0.0%    100.0%      0.0%
 flops   440 x   192 x  1698         444112035840       0.0%    100.0%      0.0%
 flops   440 x   192 x  1711         447512186880       0.0%    100.0%      0.0%
 flops    32 x   160 x  1702         449933639680       0.0%    100.0%      0.0%
 flops   453 x   192 x   160         505880248320       0.0%    100.0%      0.0%
 flops   453 x   160 x   192         505880248320       0.0%    100.0%      0.0%
 flops   453 x   160 x  1702         509234042880       0.0%    100.0%      0.0%
 flops   462 x   160 x  1698         518130708480       0.0%    100.0%      0.0%
 flops   462 x   160 x  1711         522097551360       0.0%    100.0%      0.0%
 flops     9 x     9 x   192         536421450240       0.0%    100.0%      0.0%
 flops    32 x   192 x  1698         538651459584       0.0%    100.0%      0.0%
 flops    32 x   192 x  1711         542775410688       0.0%    100.0%      0.0%
 flops    64 x   160 x  1702         578486108160       0.0%    100.0%      0.0%
 flops   453 x   192 x  1698         609644703744       0.0%    100.0%      0.0%
 flops   440 x   160 x   160         614203392000       0.0%    100.0%      0.0%
 flops   453 x   192 x  1711         614312183808       0.0%    100.0%      0.0%
 flops   449 x   192 x   160         626766643200       0.0%    100.0%      0.0%
 flops   449 x   160 x   192         626766643200       0.0%    100.0%      0.0%
 flops   449 x   160 x  1702         630921868800       0.0%    100.0%      0.0%
 flops    64 x   192 x  1698         692551876608       0.0%    100.0%      0.0%
 flops    64 x   192 x  1711         697854099456       0.0%    100.0%      0.0%
 flops   440 x   160 x  1698         740186726400       0.0%    100.0%      0.0%
 flops    22 x     9 x   192         744844598784       0.0%    100.0%      0.0%
 flops   440 x   160 x  1711         745853644800       0.0%    100.0%      0.0%
 flops     9 x    22 x   192         747001474560       0.0%    100.0%      0.0%
 flops   449 x   192 x  1698         755326909440       0.0%    100.0%      0.0%
 flops   449 x   192 x  1711         761109742080       0.0%    100.0%      0.0%
 flops   453 x   160 x   160         843133747200       0.0%    100.0%      0.0%
 flops     9 x     9 x   160         894035750400       0.0%    100.0%      0.0%
 flops    32 x   160 x  1698         897752432640       0.0%    100.0%      0.0%
 flops    32 x   160 x  1711         904625684480       0.0%    100.0%      0.0%
 flops   453 x   160 x  1698        1016074506240       0.0%    100.0%      0.0%
 flops   453 x   160 x  1711        1023853639680       0.0%    100.0%      0.0%
 flops    22 x    22 x   192        1032734512128       0.0%    100.0%      0.0%
 flops   449 x   160 x   160        1044611072000       0.0%    100.0%      0.0%
 flops    64 x   160 x  1698        1154253127680       0.0%    100.0%      0.0%
 flops    64 x   160 x  1711        1163090165760       0.0%    100.0%      0.0%
 flops    22 x     9 x   160        1241407664640       0.0%    100.0%      0.0%
 flops     9 x    22 x   160        1245002457600       0.0%    100.0%      0.0%
 flops   449 x   160 x  1698        1258878182400       0.0%    100.0%      0.0%
 flops   449 x   160 x  1711        1268516236800       0.0%    100.0%      0.0%
 flops    22 x    22 x   160        1721224186880       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        6003313201152       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8382789550080       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8382789550080       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11531114856448       0.0%    100.0%      0.0%
 flops inhomo. stacks              24540172943360     100.0%      0.0%      0.0%
 flops total                        98.898721E+12      24.8%     75.2%      0.0%
 flops max/rank                      9.799051E+12      26.8%     73.2%      0.0%
 matmuls inhomo. stacks                    325374     100.0%      0.0%      0.0%
 matmuls total                         2982630470       0.0%    100.0%      0.0%
 number of processed stacks               5600350       5.8%     94.2%      0.0%
 average stack size                                     1.0     565.4       0.0
 marketing flops                   145.651870E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.539183E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  242784
 MPI messages size (bytes):
  total size                         1.842673E+12
  min size                           0.000000E+00
  max size                          70.506240E+06
  average size                       7.589764E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1386                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  66                  2883584
    131072 < size <=  4194304              145092             136751087616
   4194304 < size <= 16777216               70800             494927872000
  16777216 < size                           25440            1210987230800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  58559.
 MP_Allreduce        11184                   1416.
 MP_Sync                88
 MP_Alltoall          1724               25011413.
 MP_SendRecv          2838                 150016.
 MP_ISendRecv         2838                 150016.
 MP_Wait             13060
 MP_ISend             8608                 623442.
 MP_IRecv             8608                 623442.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.132    0.178  414.723  414.728
 qs_mol_dyn_low                       1  2.0    0.041    0.064  413.740  413.886
 qs_forces                           11  3.9    0.017    0.038  413.318  413.374
 qs_energies                         11  4.9    0.012    0.025  401.285  401.347
 scf_env_do_scf                      11  5.9    0.002    0.005  371.340  371.374
 scf_env_do_scf_inner_loop          118  6.6    0.005    0.023  289.573  289.582
 velocity_verlet                     10  3.0    0.019    0.026  274.748  274.790
 dbcsr_multiply_generic            2529 12.6    0.298    0.343  214.591  217.754
 qs_scf_new_mos                     118  7.6    0.001    0.001  190.540  191.650
 qs_scf_loop_do_ot                  118  8.6    0.001    0.002  190.538  191.649
 ot_scf_mini                        118  9.6    0.005    0.006  180.538  181.392
 multiply_cannon                   2529 13.6    0.390    0.433  153.827  160.961
 multiply_cannon_loop              2529 14.6    0.377    0.414  143.474  150.246
 ot_mini                            118 10.6    0.002    0.003  110.792  111.885
 multiply_cannon_multrec          15174 15.6   85.392  110.650   85.445  110.698
 mp_waitall_1                    125844 16.7   63.158  100.836   63.158  100.836
 init_scf_loop                       11  6.9    0.003    0.007   81.492   81.504
 multiply_cannon_metrocomm3       15174 15.6    0.068    0.124   42.010   81.083
 rebuild_ks_matrix                  129  8.3    0.001    0.001   74.053   75.883
 qs_ks_build_kohn_sham_matrix       129  9.3    0.021    0.025   74.052   75.883
 apply_preconditioner_dbcsr         129 12.6    0.001    0.001   68.612   71.695
 apply_single                       129 13.6    0.001    0.001   68.612   71.695
 prepare_preconditioner              11  7.9    0.000    0.000   70.840   70.988
 make_preconditioner                 11  8.9    0.000    0.001   70.839   70.988
 qs_ks_update_qs_env                129  7.6    0.001    0.001   67.884   69.482
 ot_diis_step                       118 11.6    0.033    0.036   68.331   68.334
 make_full_inverse_cholesky          11  9.9    0.038    0.048   58.593   68.111
 make_m2s                          5058 13.6    0.151    0.185   45.476   47.008
 qs_ot_get_derivative               118 11.6    0.002    0.003   42.159   43.079
 qs_rho_update_rho_low              129  7.7    0.001    0.001   41.060   41.316
 calculate_rho_elec                 129  8.7    0.413    0.425   41.059   41.315
 make_images                       5058 14.6    4.527    5.144   35.170   36.840
 multiply_cannon_metrocomm4       12645 15.6    0.072    0.119   13.784   36.653
 cp_fm_upper_to_full                106 14.8   26.464   36.476   26.464   36.476
 mp_irecv_dv                      35463 16.2   13.667   36.443   13.667   36.443
 sum_up_and_integrate               129 10.3    0.003    0.006   31.162   31.295
 integrate_v_rspace                 129 11.3    0.004    0.005   31.052   31.192
 grid_collocate_task_list           129  9.7   28.708   29.303   28.708   29.303
 qs_ot_get_p                        129 10.4    0.001    0.002   27.557   29.263
 hybrid_alltoall_any               5245 16.5    1.364    3.793   22.358   25.776
 make_images_data                  5058 15.6    0.084    0.137   23.141   25.319
 dbcsr_complete_redistribute        397 12.7    3.241    3.446   18.132   24.930
 grid_integrate_task_list           129 12.3   22.110   22.491   22.110   22.491
 copy_fm_to_dbcsr                   210 11.7    0.002    0.002   14.726   21.404
 init_scf_run                        11  5.9    0.001    0.003   21.260   21.266
 scf_env_initial_rho_setup           11  6.9    0.002    0.003   21.259   21.266
 cp_fm_cholesky_invert               11 10.9   21.095   21.130   21.095   21.130
 wfi_extrapolate                     11  7.9    0.024    0.048   19.084   19.085
 transfer_fm_to_dbcsr                11  9.9    0.038    0.042   12.205   18.713
 qs_ot_get_derivative_diag           78 12.4    0.003    0.004   17.671   18.555
 mp_alltoall_i22                    720 14.1   10.841   17.686   10.841   17.686
 qs_ot_p2m_diag                      84 11.4    0.540    0.599   17.472   17.553
 cp_dbcsr_syevd                      84 12.4    0.007    0.007   15.987   15.992
 fft_wrap_pw1pw2                   1301 11.7    0.023    0.030   13.091   13.272
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003   12.916   13.162
 mp_sum_l                         12473 13.3    8.877   12.857    8.877   12.857
 cp_fm_diag_elpa                     84 13.4    0.001    0.001   12.460   12.478
 cp_fm_diag_elpa_base                84 14.4   10.371   10.895   12.443   12.443
 calculate_dm_sparse                129  9.5    0.001    0.001   11.280   11.985
 fft_wrap_pw1pw2_140                527 12.2    0.827    0.846   11.803   11.960
 dbcsr_dot_sd                      1331 12.0    2.927    3.145    6.555   11.099
 dbcsr_make_dense_low             10920 15.7    0.116    0.168   10.629   11.053
 make_dense_data                  10920 16.7   10.095   10.513   10.464   10.894
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000   10.029   10.342
 fft3d_ps                          1301 13.7    5.239    5.596   10.029   10.302
 density_rs2pw                      129  9.7    0.008    0.012    9.242   10.076
 dbcsr_make_images_dense           4424 14.8    0.073    0.103    9.864   10.042
 mp_alltoall_d11v                  2429 14.1    8.764    9.179    8.764    9.179
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    8.884    9.138
 mp_sum_d                          4511 12.1    4.379    9.039    4.379    9.039
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="412", plot="h2o_256_md", label="(4n/3r/12t)", y=414.728000, yerr=0.000000
PlotPoint: name="413", plot="h2o_256_md_mem", label="(4n/3r/12t)", y=1301.636364, yerr=30.556275
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/28/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops   258 x   256 x   256         614650085376       0.0%    100.0%      0.0%
 flops    32 x   256 x   256         993211187200       0.0%    100.0%      0.0%
 flops    64 x   256 x   256         993211187200       0.0%    100.0%      0.0%
 flops   280 x   256 x   256        1000593162240       0.0%    100.0%      0.0%
 flops   258 x   256 x  2560        1395948257280       0.0%    100.0%      0.0%
 flops     9 x     9 x   256        1430451062784       0.0%    100.0%      0.0%
 flops    22 x     9 x   256        1986258751488       0.0%    100.0%      0.0%
 flops     9 x    22 x   256        1991997444096       0.0%    100.0%      0.0%
 flops   280 x   256 x  2560        2272473907200       0.0%    100.0%      0.0%
 flops   289 x   256 x   256        2409761865728       0.0%    100.0%      0.0%
 flops    22 x    22 x   256        2753958699008       0.0%    100.0%      0.0%
 flops   311 x   256 x   256        3334119358464       0.0%    100.0%      0.0%
 flops    32 x   256 x  2560        4949949808640       0.0%    100.0%      0.0%
 flops    64 x   256 x  2560        4949949808640       0.0%    100.0%      0.0%
 flops   289 x   256 x  2560        5472874659840       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        6003285995520       0.0%    100.0%      0.0%
 flops   311 x   256 x  2560        7572207697920       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8382791983104       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8382791983104       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11531114856448       0.0%    100.0%      0.0%
 flops inhomo. stacks              19217579507712     100.0%      0.0%      0.0%
 flops total                        97.646563E+12      19.7%     80.3%      0.0%
 flops max/rank                     12.577044E+12      20.6%     79.4%      0.0%
 matmuls inhomo. stacks                    167280     100.0%      0.0%      0.0%
 matmuls total                         2939394456       0.0%    100.0%      0.0%
 number of processed stacks               4491964       3.7%     96.3%      0.0%
 average stack size                                     1.0     679.6       0.0
 marketing flops                   145.674553E+12
 -------------------------------------------------------------------------------
 # multiplications                           2540
 max memory usage/rank               4.186665E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101600
 MPI messages size (bytes):
  total size                         1.145338E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.273011E+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               46088              35802578944
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592076688
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4035                  58670.
 MP_Allreduce        11164                   1500.
 MP_Sync                88
 MP_Alltoall          1724               36993678.
 MP_SendRecv          1806                 218624.
 MP_ISendRecv         1806                 218624.
 MP_Wait              9876
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.159    0.184  462.641  462.668
 qs_mol_dyn_low                       1  2.0    0.037    0.055  461.763  461.789
 qs_forces                           11  3.9    0.011    0.013  461.483  461.506
 qs_energies                         11  4.9    0.040    0.041  448.959  449.027
 scf_env_do_scf                      11  5.9    0.002    0.003  417.028  417.071
 velocity_verlet                     10  3.0    0.002    0.003  316.408  316.433
 scf_env_do_scf_inner_loop          118  6.6    0.007    0.022  285.196  285.206
 dbcsr_multiply_generic            2540 12.6    0.308    0.315  196.621  197.401
 qs_scf_new_mos                     118  7.6    0.001    0.001  182.216  182.754
 qs_scf_loop_do_ot                  118  8.6    0.001    0.002  182.215  182.753
 ot_scf_mini                        118  9.6    0.005    0.006  171.654  172.167
 multiply_cannon                   2540 13.6    0.394    0.418  134.310  135.875
 init_scf_loop                       11  6.9    0.002    0.003  131.450  131.470
 multiply_cannon_loop              2540 14.6    0.292    0.335  128.083  130.512
 prepare_preconditioner              11  7.9    0.000    0.000  120.422  120.562
 make_preconditioner                 11  8.9    0.001    0.001  120.422  120.562
 make_full_inverse_cholesky          11  9.9    0.046    0.053   96.289  116.550
 ot_mini                            118 10.6    0.002    0.002   98.887   99.371
 multiply_cannon_multrec          10160 15.6   83.149   99.279   83.207   99.334
 mp_waitall_1                    105020 16.8   57.827   82.090   57.827   82.090
 rebuild_ks_matrix                  129  8.3    0.001    0.001   73.979   75.101
 qs_ks_build_kohn_sham_matrix       129  9.3    0.019    0.020   73.979   75.100
 cp_fm_upper_to_full                106 14.8   51.218   73.325   51.218   73.325
 qs_ks_update_qs_env                129  7.6    0.001    0.001   68.087   69.075
 apply_preconditioner_dbcsr         129 12.6    0.001    0.001   60.876   61.492
 apply_single                       129 13.6    0.001    0.001   60.875   61.492
 ot_diis_step                       118 11.6    0.038    0.039   59.818   59.821
 multiply_cannon_metrocomm3       10160 15.6    0.038    0.040   36.595   57.515
 make_m2s                          5080 13.6    0.134    0.138   48.903   49.999
 qs_rho_update_rho_low              129  7.7    0.001    0.001   45.636   45.871
 calculate_rho_elec                 129  8.7    0.579    0.581   45.635   45.870
 dbcsr_complete_redistribute        397 12.7    4.529    4.560   31.901   44.202
 copy_fm_to_dbcsr                   210 11.7    0.002    0.002   27.220   39.530
 qs_ot_get_derivative               118 11.6    0.002    0.003   38.974   39.511
 make_images                       5080 14.6    6.071    6.280   35.789   36.946
 transfer_fm_to_dbcsr                11  9.9    0.042    0.047   24.084   36.208
 mp_alltoall_i22                    720 14.1   21.724   34.093   21.724   34.093
 qs_ot_get_p                        129 10.4    0.001    0.001   33.031   33.770
 sum_up_and_integrate               129 10.3    0.002    0.002   32.785   32.906
 integrate_v_rspace                 129 11.3    0.003    0.004   32.673   32.794
 grid_collocate_task_list           129  9.7   31.728   32.104   31.728   32.104
 cp_fm_cholesky_invert               11 10.9   30.257   30.269   30.257   30.269
 make_images_data                  5080 15.6    0.075    0.085   23.524   27.024
 hybrid_alltoall_any               5267 16.5    2.041    4.546   23.717   26.859
 qs_ot_p2m_diag                      84 11.4    0.716    0.723   23.923   23.929
 grid_integrate_task_list           129 12.3   22.526   22.798   22.526   22.798
 cp_dbcsr_syevd                      84 12.4    0.006    0.007   22.312   22.316
 init_scf_run                        11  5.9    0.001    0.003   21.239   21.244
 scf_env_initial_rho_setup           11  6.9    0.001    0.003   21.238   21.243
 wfi_extrapolate                     11  7.9    0.001    0.001   19.158   19.160
 cp_fm_diag_elpa                     84 13.4    0.001    0.001   18.731   18.735
 cp_fm_diag_elpa_base                84 14.4   14.335   15.782   18.726   18.727
 qs_ot_get_derivative_diag           78 12.4    0.003    0.003   15.919   16.437
 fft_wrap_pw1pw2                   1301 11.7    0.021    0.025   14.473   14.511
 multiply_cannon_metrocomm4        7620 15.6    0.038    0.041    6.826   14.185
 mp_irecv_dv                      24079 16.2    6.763   14.083    6.763   14.083
 dbcsr_make_dense_low              8752 15.6    0.097    0.098   13.766   13.878
 make_dense_data                   8752 16.6   13.277   13.360   13.632   13.743
 fft_wrap_pw1pw2_140                527 12.2    1.170    1.181   13.016   13.061
 dbcsr_make_images_dense           4446 14.8    0.056    0.057   12.623   12.794
 calculate_dm_sparse                129  9.5    0.001    0.002   11.924   12.535
 cp_fm_cholesky_decompose            22 10.9   12.420   12.439   12.420   12.439
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002   12.303   12.370
 mp_alltoall_d11v                  2429 14.1   10.915   11.317   10.915   11.317
 density_rs2pw                      129  9.7    0.007    0.008   10.037   10.922
 fft3d_ps                          1301 13.7    5.757    5.818   10.835   10.871
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004    9.278    9.575
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    8.920    9.327
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="414", plot="h2o_256_md", label="(4n/2r/18t)", y=462.668000, yerr=0.000000
PlotPoint: name="415", plot="h2o_256_md_mem", label="(4n/2r/18t)", y=3162.181818, yerr=499.219175
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/29/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x    32 x    32           3321888768       0.0%    100.0%      0.0%
 flops    22 x    32 x    32           4060086272       0.0%    100.0%      0.0%
 flops   138 x   512 x   512         986298974208       0.0%    100.0%      0.0%
 flops   160 x   512 x   512        1334124216320       0.0%    100.0%      0.0%
 flops     9 x     9 x   512        1430456039424       0.0%    100.0%      0.0%
 flops    32 x   512 x   512        1962800054272       0.0%    100.0%      0.0%
 flops    22 x     9 x   512        1986255912960       0.0%    100.0%      0.0%
 flops     9 x    22 x   512        1992003932160       0.0%    100.0%      0.0%
 flops   138 x   512 x  5120        2240009994240       0.0%    100.0%      0.0%
 flops   129 x   512 x   512        2612262862848       0.0%    100.0%      0.0%
 flops    22 x    22 x   512        2753958699008       0.0%    100.0%      0.0%
 flops   160 x   512 x  5120        3029965209600       0.0%    100.0%      0.0%
 flops   151 x   512 x   512        5036318916608       0.0%    100.0%      0.0%
 flops   129 x   512 x  5120        5932780093440       0.0%    100.0%      0.0%
 flops     9 x    32 x     9        6003307892736       0.0%    100.0%      0.0%
 flops    22 x    32 x     9        8382797660160       0.0%    100.0%      0.0%
 flops     9 x    32 x    22        8382797660160       0.0%    100.0%      0.0%
 flops    32 x   512 x  5120        9899899617280       0.0%    100.0%      0.0%
 flops   151 x   512 x  5120       11438118666240       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       11531114856448       0.0%    100.0%      0.0%
 flops inhomo. stacks               7886533033984     100.0%      0.0%      0.0%
 flops total                        94.829186E+12       8.3%     91.7%      0.0%
 flops max/rank                     25.187935E+12      10.7%     89.3%      0.0%
 matmuls inhomo. stacks                     33456     100.0%      0.0%      0.0%
 matmuls total                         2896413202       0.0%    100.0%      0.0%
 number of processed stacks               3532544       0.9%     99.1%      0.0%
 average stack size                                     1.0     827.8       0.0
 marketing flops                   145.650931E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank              15.152042E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   20232
 MPI messages size (bytes):
  total size                       447.268389E+09
  min size                           0.000000E+00
  max size                         209.715200E+06
  average size                      22.106978E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 110                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  22                  2883584
    131072 < size <=  4194304                9584              20099104768
   4194304 < size <= 16777216                   0                        0
  16777216 < size                           10516             427166295184
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               21                     12.
 MP_Allreduce        13481                     37.
 MP_Alltoall          9724                3272170.
 MP_ISend            20188                5665856.
 MP_IRecv            20188                5660508.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4032                  58717.
 MP_Allreduce        11162                   1841.
 MP_Sync                88
 MP_Alltoall          1702               67413288.
 MP_SendRecv          1161                1443499.
 MP_ISendRecv         1161                1443499.
 MP_Wait              3401
 MP_ISend             1680                4586667.
 MP_IRecv             1680                4586667.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.066    0.082  416.155  416.162
 qs_mol_dyn_low                       1  2.0    0.094    0.098  415.145  415.150
 qs_forces                           11  3.9    0.030    0.043  414.774  414.785
 qs_energies                         11  4.9    0.007    0.008  396.305  396.338
 scf_env_do_scf                      11  5.9    0.016    0.019  354.154  354.177
 velocity_verlet                     10  3.0    0.002    0.002  282.219  282.240
 scf_env_do_scf_inner_loop          118  6.6    0.009    0.027  267.064  267.115
 qs_scf_new_mos                     118  7.6    0.001    0.001  158.193  158.426
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001  158.192  158.425
 dbcsr_multiply_generic            2529 12.6    0.376    0.391  150.742  152.833
 ot_scf_mini                        118  9.6    0.005    0.005  146.477  146.776
 multiply_cannon                   2529 13.6    0.950    1.034   87.809   92.439
 init_scf_loop                       11  6.9    0.014    0.015   86.388   86.409
 multiply_cannon_loop              2529 14.6    0.170    0.199   78.724   82.356
 ot_mini                            118 10.6    0.002    0.002   81.115   81.437
 multiply_cannon_multrec           5058 15.6   73.342   75.870   73.630   76.170
 prepare_preconditioner              11  7.9    0.000    0.000   74.718   74.842
 make_preconditioner                 11  8.9    0.001    0.002   74.718   74.842
 rebuild_ks_matrix                  129  8.3    0.001    0.001   68.642   69.179
 qs_ks_build_kohn_sham_matrix       129  9.3    0.018    0.019   68.641   69.178
 make_full_inverse_cholesky          11  9.9    0.065    0.076   67.070   67.981
 qs_ks_update_qs_env                129  7.6    0.001    0.001   63.712   64.100
 qs_rho_update_rho_low              129  7.7    0.001    0.001   57.626   57.741
 calculate_rho_elec                 129  8.7    1.032    1.033   57.625   57.740
 make_m2s                          5058 13.6    0.133    0.136   49.361   54.171
 apply_preconditioner_dbcsr         129 12.6    0.001    0.001   41.572   42.629
 apply_single                       129 13.6    0.001    0.001   41.571   42.629
 ot_diis_step                       118 11.6    0.047    0.049   42.303   42.304
 grid_collocate_task_list           129  9.7   39.846   40.199   39.846   40.199
 qs_ot_get_derivative               118 11.6    0.003    0.004   38.694   38.982
 qs_ot_get_p                        129 10.4    0.001    0.001   38.261   38.387
 make_images                       5058 14.6    7.191    7.534   32.179   36.843
 cp_fm_cholesky_invert               11 10.9   36.342   36.349   36.342   36.349
 sum_up_and_integrate               129 10.3    0.002    0.002   35.408   35.440
 integrate_v_rspace                 129 11.3    0.004    0.004   35.293   35.325
 mp_waitall_1                     82649 16.9   20.685   31.625   20.685   31.625
 qs_ot_p2m_diag                      84 11.4    1.250    1.256   31.338   31.346
 cp_dbcsr_syevd                      84 12.4    0.007    0.008   28.981   28.981
 hybrid_alltoall_any               5245 16.5    3.628    8.286   20.765   27.671
 make_images_data                  5058 15.6    0.074    0.086   19.662   26.532
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   25.188   25.189
 cp_fm_diag_elpa_base                84 14.4   23.953   24.169   25.182   25.182
 grid_integrate_task_list           129 12.3   23.569   23.665   23.569   23.665
 init_scf_run                        11  5.9    0.001    0.003   23.619   23.620
 scf_env_initial_rho_setup           11  6.9    0.003    0.005   23.618   23.620
 dbcsr_complete_redistribute        397 12.7    8.745    8.972   21.430   22.110
 wfi_extrapolate                     11  7.9    0.001    0.001   21.013   21.014
 fft_wrap_pw1pw2                   1301 11.7    0.021    0.021   19.533   19.572
 dbcsr_make_dense_low              6496 15.6    0.087    0.088   18.929   19.119
 make_dense_data                   6496 16.6   18.179   18.594   18.811   19.000
 fft_wrap_pw1pw2_140                527 12.2    2.157    2.166   17.451   17.538
 dbcsr_make_images_dense           4424 14.8    0.043    0.044   16.413   16.674
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004   15.077   15.627
 qs_ot_get_derivative_diag           78 12.4    0.003    0.003   15.186   15.472
 cp_fm_cholesky_decompose            22 10.9   14.782   15.150   14.782   15.150
 fft3d_ps                          1301 13.7    8.097    8.170   14.323   14.386
 mp_allgather_i34                  2529 14.6    5.784   13.663    5.784   13.663
 mp_alltoall_d11v                  2429 14.1   13.511   13.601   13.511   13.601
 calculate_dm_sparse                129  9.5    0.001    0.001   13.429   13.533
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001   13.466   13.469
 copy_fm_to_dbcsr                   210 11.7    0.002    0.002   12.804   13.462
 density_rs2pw                      129  9.7    0.006    0.006   12.963   13.273
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002   12.664   12.733
 transfer_dbcsr_to_fm                11 10.9    0.000    0.000   10.952   11.190
 dbcsr_dot_sd                      1331 12.0    7.841    7.894    8.858    9.602
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    8.739    9.012
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    8.563    8.701
 dbcsr_finalize                    5433 13.8    0.134    0.146    8.155    8.343
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    7.963    8.329
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="416", plot="h2o_256_md", label="(4n/1r/36t)", y=416.162000, yerr=0.000000
PlotPoint: name="417", plot="h2o_256_md_mem", label="(4n/1r/36t)", y=11673.545455, yerr=2306.322392
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/30/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                      1.924147E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9697789       0.0%    100.0%      0.0%
 average stack size                                     0.0     993.4       0.0
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank             684.711936E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  351648
 MPI messages size (bytes):
  total size                         4.213128E+12
  min size                           0.000000E+00
  max size                          25.408928E+06
  average size                      11.981093E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               92928                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304               14784              17360358048
   4194304 < size <= 16777216               77033            1000974278216
  16777216 < size                          166903            3194793140616
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          716                     49.
 MP_Alltoall           310                1558616.
 MP_ISend             5328                5698210.
 MP_IRecv             5328                5713852.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 253283.
 MP_Allreduce         3140                   5695.
 MP_Sync                 4
 MP_Alltoall            61                4925786.
 MP_SendRecv           429                  12000.
 MP_ISendRecv          429                  12000.
 MP_Wait              1251
 MP_ISend              726                 139430.
 MP_IRecv              726                 139314.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.049  205.682  205.687
 qs_energies                          1  2.0    0.000    0.001  205.026  205.039
 ls_scf                               1  3.0    0.000    0.000  204.392  204.406
 dbcsr_multiply_generic             111  6.7    0.015    0.046  188.602  190.891
 multiply_cannon                    111  7.7    0.018    0.023  156.324  173.727
 multiply_cannon_loop               111  8.7    0.056    0.070  152.909  170.024
 multiply_cannon_multrec           1332  9.7  122.589  145.924  122.712  146.040
 ls_scf_main                          1  4.0    0.000    0.000  119.786  119.789
 density_matrix_trs4                  2  5.0    0.002    0.003  112.732  113.549
 ls_scf_init_scf                      1  4.0    0.000    0.000   76.345   76.347
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   74.297   74.823
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   69.335   69.364
 mp_waitall_1                     12957 10.9   30.820   45.301   30.820   45.301
 mp_sum_l                           898  5.1   18.267   30.873   18.267   30.873
 multiply_cannon_metrocomm1        1332  9.7    0.011    0.017   16.730   27.651
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   13.772   24.530
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.014    4.181   22.213
 make_m2s                           222  7.7    0.007    0.008   13.200   13.640
 make_images                        222  8.7    0.063    0.071   13.184   13.625
 mp_irecv_dv                       3257 11.0    4.319   12.008    4.319   12.008
 make_images_data                   222  9.7    0.004    0.006   10.088   11.113
 hybrid_alltoall_any                227 10.6    0.164    2.441    7.884   10.036
 ls_scf_post                          1  4.0    0.000    0.000    8.260    8.275
 ls_scf_store_result                  1  5.0    0.000    0.000    7.747    8.114
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.015    2.643    7.266
 make_images_sizes                  222  9.7    0.000    0.001    0.782    7.019
 mp_alltoall_i44                    222 10.7    0.781    7.019    0.781    7.019
 multiply_cannon_metrocomm2        1221  9.7    0.008    0.014    1.729    6.916
 calculate_norms                   2376  9.8    4.858    6.006    4.858    6.006
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.899    5.602
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(4n/36r/1t)", y=205.687000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(4n/36r/1t)", y=633.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/31/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                      3.668084E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9699679       0.0%    100.0%      0.0%
 average stack size                                     0.0     993.3       0.0
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               1.130062E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  167832
 MPI messages size (bytes):
  total size                         3.077601E+12
  min size                           0.000000E+00
  max size                          46.966736E+06
  average size                      18.337394E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               40320                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 320                 37241600
    131072 < size <=  4194304                9250               5469089776
   4194304 < size <= 16777216               22076             261636692280
  16777216 < size                           95866            2810458169672
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 259847.
 MP_Allreduce         3139                   7842.
 MP_Sync                 4
 MP_Alltoall            54               22313188.
 MP_SendRecv           213                  26880.
 MP_ISendRecv          213                  26880.
 MP_Wait               945
 MP_ISend              642                 238274.
 MP_IRecv              642                 237962.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.057    0.087  341.571  341.574
 qs_energies                          1  2.0    0.000    0.001  340.924  340.939
 ls_scf                               1  3.0    0.002    0.010  339.779  339.795
 dbcsr_multiply_generic             111  6.7    0.019    0.025  315.263  317.862
 multiply_cannon                    111  7.7    0.026    0.030  269.571  294.289
 multiply_cannon_loop               111  8.7    0.087    0.096  263.824  289.902
 multiply_cannon_multrec           1332  9.7  235.403  266.738  235.560  266.881
 ls_scf_main                          1  4.0    0.001    0.002  196.765  196.767
 density_matrix_trs4                  2  5.0    0.003    0.008  185.826  186.854
 ls_scf_init_scf                      1  4.0    0.000    0.001  129.299  129.302
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000  126.068  126.844
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.005  117.435  117.456
 mp_waitall_1                     10071 10.9   25.428   52.953   25.428   52.953
 mp_sum_l                           898  5.1   24.363   42.738   24.363   42.738
 multiply_cannon_metrocomm3        1332  9.7    0.009    0.012    8.023   38.252
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   19.740   35.115
 multiply_cannon_metrocomm1        1332  9.7    0.006    0.007    5.993   22.937
 make_m2s                           222  7.7    0.009    0.012   19.754   20.522
 make_images                        222  8.7    1.612    2.053   19.722   20.494
 mp_irecv_dv                       3391 11.0    6.360   17.867    6.360   17.867
 multiply_cannon_metrocomm4        1221  9.7    0.010    0.012    5.277   13.963
 ls_scf_post                          1  4.0    0.000    0.001   13.713   13.730
 ls_scf_store_result                  1  5.0    0.000    0.000   12.960   13.520
 make_images_data                   222  9.7    0.006    0.006   11.922   13.453
 hybrid_alltoall_any                227 10.6    0.415    2.871   10.235   12.482
 calculate_norms                   2376  9.8    7.541    8.532    7.541    8.532
 apply_matrix_preconditioner          6  5.3    0.000    0.000    6.964    8.121
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(4n/18r/2t)", y=341.574000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(4n/18r/2t)", y=1023.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/32/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                      7.107463E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9667097       0.0%    100.0%      0.0%
 average stack size                                     0.0     996.6       0.0
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.030060E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   39960
 MPI messages size (bytes):
  total size                         1.915058E+12
  min size                           0.000000E+00
  max size                          93.908080E+06
  average size                      47.924364E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9600                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                1920               1170063360
   4194304 < size <= 16777216                 720               6721008480
  16777216 < size                           27720            1907167008560
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          716                     87.
 MP_Alltoall           310                5824960.
 MP_ISend             2664               20322846.
 MP_IRecv             2664               20175729.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 259409.
 MP_Allreduce         3138                  10459.
 MP_Sync                 4
 MP_Alltoall            47               20667983.
 MP_SendRecv           105                  57600.
 MP_ISendRecv          105                  57600.
 MP_Wait               567
 MP_ISend              378                 618054.
 MP_IRecv              378                 618834.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.031    0.054  350.169  350.171
 qs_energies                          1  2.0    0.000    0.000  349.567  349.580
 ls_scf                               1  3.0    0.000    0.000  348.244  348.258
 dbcsr_multiply_generic             111  6.7    0.019    0.020  320.988  324.871
 multiply_cannon                    111  7.7    0.026    0.030  266.828  294.930
 multiply_cannon_loop               111  8.7    0.065    0.075  259.080  288.212
 multiply_cannon_multrec            666  9.7  233.070  267.902  233.207  268.013
 ls_scf_main                          1  4.0    0.000    0.001  200.482  200.501
 density_matrix_trs4                  2  5.0    0.003    0.005  188.330  189.757
 ls_scf_init_scf                      1  4.0    0.000    0.000  133.406  133.408
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000  129.729  130.767
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.004  120.982  120.997
 mp_waitall_1                      7293 11.0   28.589   57.315   28.589   57.315
 mp_sum_l                           898  5.1   26.979   46.031   26.979   46.031
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   21.570   38.158
 multiply_cannon_metrocomm1         666  9.7    0.004    0.005   10.691   32.898
 make_m2s                           222  7.7    0.007    0.007   24.042   25.694
 make_images                        222  8.7    3.131    3.891   24.000   25.654
 make_images_data                   222  9.7    0.004    0.005   15.935   18.741
 hybrid_alltoall_any                227 10.6    0.661    4.834   15.222   17.701
 mp_irecv_dv                       1601 11.0    6.479   16.941    6.479   16.941
 multiply_cannon_metrocomm3         666  9.7    0.003    0.004    2.613   16.555
 ls_scf_post                          1  4.0    0.000    0.000   14.356   14.372
 multiply_cannon_metrocomm4         555  9.7    0.003    0.004    4.068   14.367
 ls_scf_store_result                  1  5.0    0.000    0.000   13.403   14.075
 multiply_cannon_metrocomm2         555  9.7    0.004    0.005    3.266   12.104
 apply_matrix_preconditioner          6  5.3    0.000    0.000    7.627    8.794
 make_images_sizes                  222  9.7    0.000    0.000    1.781    8.005
 mp_alltoall_i44                    222 10.7    1.780    8.005    1.780    8.005
 mp_allgather_i34                   111  8.7    2.063    7.138    2.063    7.138
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(4n/9r/4t)", y=350.171000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(4n/9r/4t)", y=1351.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/33/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                     10.747127E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9703792       0.0%    100.0%      0.0%
 average stack size                                     0.0     992.8       0.0
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.919064E+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                      30.356988E+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    0.050    0.067  344.159  344.167
 qs_energies                          1  2.0    0.007    0.030  343.305  343.369
 ls_scf                               1  3.0    0.000    0.001  341.713  341.737
 dbcsr_multiply_generic             111  6.7    0.021    0.023  315.342  317.631
 multiply_cannon                    111  7.7    0.028    0.031  259.837  277.727
 multiply_cannon_loop               111  8.7    0.096    0.108  251.941  270.131
 multiply_cannon_multrec           1332  9.7  237.124  257.876  237.238  257.989
 ls_scf_main                          1  4.0    0.003    0.026  198.382  198.391
 density_matrix_trs4                  2  5.0    0.004    0.021  186.697  187.528
 ls_scf_init_scf                      1  4.0    0.000    0.002  129.231  129.234
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001  126.134  126.687
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003  117.263  117.283
 mp_sum_l                           898  5.1   18.987   38.085   18.987   38.085
 make_m2s                           222  7.7    0.008    0.010   32.614   33.343
 make_images                        222  8.7    3.676    4.093   32.554   33.286
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   15.400   31.176
 mp_waitall_1                      6369 11.0   23.398   29.017   23.398   29.017
 make_images_data                   222  9.7    0.005    0.009   19.022   21.125
 hybrid_alltoall_any                227 10.6    0.876    3.960   17.757   20.714
 multiply_cannon_metrocomm4        1110  9.7    0.006    0.011    4.417   15.066
 mp_irecv_dv                       3229 10.9    4.412   15.041    4.412   15.041
 ls_scf_post                          1  4.0    0.007    0.027   14.099   14.126
 ls_scf_store_result                  1  5.0    0.000    0.000   13.386   13.846
 apply_matrix_preconditioner          6  5.3    0.000    0.000    7.169    8.440
 multiply_cannon_metrocomm1        1332  9.7    0.004    0.006    3.850    8.176
 dbcsr_data_release               10900 10.7    7.192    7.829    7.192    7.829
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(4n/6r/6t)", y=344.167000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(4n/6r/6t)", y=1999.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/34/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                     15.383312E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9657067       0.0%    100.0%      0.0%
 average stack size                                     0.0     997.6       0.0
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               4.235100E+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          716                    126.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180426.
 MP_IRecv             1776               40465032.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         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    0.053    0.073  353.473  353.955
 qs_energies                          1  2.0    0.000    0.000  352.466  352.951
 ls_scf                               1  3.0    0.000    0.000  350.530  351.013
 dbcsr_multiply_generic             111  6.7    0.022    0.025  320.525  322.104
 multiply_cannon                    111  7.7    0.030    0.032  267.704  281.405
 multiply_cannon_loop               111  8.7    0.073    0.083  257.133  266.481
 multiply_cannon_multrec            444  9.7  237.685  248.929  237.799  249.044
 ls_scf_main                          1  4.0    0.000    0.001  205.582  205.862
 density_matrix_trs4                  2  5.0    0.003    0.005  192.361  193.031
 ls_scf_init_scf                      1  4.0    0.000    0.000  130.906  131.085
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000  127.839  128.339
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003  118.739  118.900
 mp_waitall_1                      5436 11.0   33.998   39.520   33.998   39.520
 make_m2s                           222  7.7    0.006    0.007   34.566   37.997
 make_images                        222  8.7    3.682    4.428   34.496   37.921
 make_images_data                   222  9.7    0.004    0.006   24.657   29.290
 hybrid_alltoall_any                227 10.6    1.177    5.567   22.864   28.223
 mp_sum_l                           898  5.1   13.014   25.132   13.014   25.132
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   10.166   20.149
 ls_scf_post                          1  4.0    0.000    0.000   14.042   14.065
 mp_allgather_i34                   111  8.7    3.540   14.061    3.540   14.061
 ls_scf_store_result                  1  5.0    0.000    0.000   13.481   13.815
 make_images_sizes                  222  9.7    0.000    0.001    2.478   11.680
 mp_alltoall_i44                    222 10.7    2.478   11.679    2.478   11.679
 multiply_cannon_metrocomm1         444  9.7    0.003    0.004    8.901   11.657
 dbcsr_data_release               10924 10.7    8.590    9.510    8.590    9.510
 apply_matrix_preconditioner          6  5.3    0.000    0.000    7.822    8.680
 multiply_cannon_metrocomm4         333  9.7    0.002    0.003    3.024    7.933
 mp_irecv_dv                       1241 11.2    3.027    7.925    3.027    7.925
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(4n/4r/9t)", y=353.955000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(4n/4r/9t)", y=2724.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/35/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%    100.0%      0.0%
 flops max/rank                     20.557908E+12       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%    100.0%      0.0%
 number of processed stacks               9673530       0.0%    100.0%      0.0%
 average stack size                                     0.0     995.9       0.0
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               5.652247E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.158041E+12
  min size                           0.000000E+00
  max size                         265.321008E+06
  average size                     108.674984E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1536                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                1536                702038016
   4194304 < size <= 16777216                  72                672100848
  16777216 < size                            7512            1156666219168
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284877.
 MP_Allreduce         3129                  18839.
 MP_Sync                 4
 MP_Alltoall            47               60354741.
 MP_SendRecv            33                 144000.
 MP_ISendRecv           33                 144000.
 MP_Wait               432
 MP_ISend              336                1403879.
 MP_IRecv              336                1404443.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.106    0.133  359.897  359.934
 qs_energies                          1  2.0    0.000    0.003  358.520  358.550
 ls_scf                               1  3.0    0.003    0.013  356.175  356.207
 dbcsr_multiply_generic             111  6.7    0.024    0.026  322.948  323.960
 multiply_cannon                    111  7.7    0.031    0.033  266.308  282.409
 multiply_cannon_loop               111  8.7    0.088    0.093  256.067  271.115
 multiply_cannon_multrec            666  9.7  224.529  230.546  224.613  230.633
 ls_scf_main                          1  4.0    0.003    0.012  214.196  214.218
 density_matrix_trs4                  2  5.0    0.003    0.005  199.005  199.509
 ls_scf_init_scf                      1  4.0    0.000    0.002  127.915  127.925
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001  124.103  124.379
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003  115.265  115.278
 mp_waitall_1                      5424 11.0   39.530   57.443   39.530   57.443
 make_m2s                           222  7.7    0.007    0.008   36.986   39.965
 make_images                        222  8.7    4.492    4.988   36.897   39.874
 multiply_cannon_metrocomm3         666  9.7    0.004    0.005   16.457   35.687
 multiply_cannon_metrocomm4         555  9.7    0.003    0.005    8.306   28.077
 mp_irecv_dv                       1779 11.1    8.268   27.892    8.268   27.892
 hybrid_alltoall_any                227 10.6    1.613    3.506   23.756   27.818
 make_images_data                   222  9.7    0.005    0.007   23.853   27.147
 mp_sum_l                           898  5.1   16.204   26.444   16.204   26.444
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000   13.223   23.098
 ls_scf_post                          1  4.0    0.001    0.003   14.061   14.072
 ls_scf_store_result                  1  5.0    0.000    0.000   13.558   13.785
 dbcsr_data_release               12835 10.6    6.975   11.653    6.975   11.653
 apply_matrix_preconditioner          6  5.3    0.000    0.000    9.313    9.777
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    7.433    7.483
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(4n/3r/12t)", y=359.934000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(4n/3r/12t)", y=3626.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC40-gnu/cebb65e3a93fe490e8f7435957a27a406ba398e1_performance_tests/36/result.log


 @@@@@@@@@@ Run number: 1 @@@@@@@@@@

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    64 x    64 x    64         109521666048       0.0%    100.0%      0.0%
 flops    32 x    32 x   849         202529832960       0.0%    100.0%      0.0%
 flops    32 x    32 x   853         203484037120       0.0%    100.0%      0.0%
 flops    32 x    32 x   858         204676792320       0.0%    100.0%      0.0%
 flops    64 x    64 x    96         328564998144       0.0%    100.0%      0.0%
 flops    64 x    96 x    64         328564998144       0.0%    100.0%      0.0%
 flops    96 x    64 x    64         328564998144       0.0%    100.0%      0.0%
 flops     9 x    32 x    32         549621596160       0.0%    100.0%      0.0%
 flops    22 x    32 x    32         671759728640       0.0%    100.0%      0.0%
 flops    64 x    64 x   849         936533557248       0.0%    100.0%      0.0%
 flops    64 x    64 x   853         940945965056       0.0%    100.0%      0.0%
 flops    64 x    64 x   858         946461474816       0.0%    100.0%      0.0%
 flops    96 x    96 x    64         985694994432       0.0%    100.0%      0.0%
 flops    64 x    96 x    96         985694994432       0.0%    100.0%      0.0%
 flops    96 x    64 x    96         985694994432       0.0%    100.0%      0.0%
 flops   849 x    64 x    64        1285508038656       0.0%    100.0%      0.0%
 flops   853 x    64 x    64        1291564613632       0.0%    100.0%      0.0%
 flops   858 x    64 x    64        1299135332352       0.0%    100.0%      0.0%
 flops     9 x     9 x    64        1833777211392       0.0%    100.0%      0.0%
 flops     9 x    22 x    64        2466560397312       0.0%    100.0%      0.0%
 flops    22 x     9 x    64        2471027226624       0.0%    100.0%      0.0%
 flops    64 x    96 x   849        2809600671744       0.0%    100.0%      0.0%
 flops    96 x    64 x   849        2809600671744       0.0%    100.0%      0.0%
 flops    64 x    96 x   853        2822837895168       0.0%    100.0%      0.0%
 flops    96 x    64 x   853        2822837895168       0.0%    100.0%      0.0%
 flops    64 x    96 x   858        2839384424448       0.0%    100.0%      0.0%
 flops    96 x    64 x   858        2839384424448       0.0%    100.0%      0.0%
 flops   849 x    64 x   849        2928781688832       0.0%    100.0%      0.0%
 flops   849 x    64 x   853        2942580424704       0.0%    100.0%      0.0%
 flops   853 x    64 x   849        2942580424704       0.0%    100.0%      0.0%
 flops   853 x    64 x   853        2956444172288       0.0%    100.0%      0.0%
 flops    96 x    96 x    96        2957084983296       0.0%    100.0%      0.0%
 flops   849 x    64 x   858        2959828844544       0.0%    100.0%      0.0%
 flops   858 x    64 x   849        2959828844544       0.0%    100.0%      0.0%
 flops   853 x    64 x   858        2973773856768       0.0%    100.0%      0.0%
 flops   858 x    64 x   853        2973773856768       0.0%    100.0%      0.0%
 flops   858 x    64 x   858        2991205122048       0.0%    100.0%      0.0%
 flops    22 x    22 x    64        3338610130944       0.0%    100.0%      0.0%
 flops   849 x    64 x    96        3856524115968       0.0%    100.0%      0.0%
 flops   849 x    96 x    64        3856524115968       0.0%    100.0%      0.0%
 flops   853 x    64 x    96        3874693840896       0.0%    100.0%      0.0%
 flops   853 x    96 x    64        3874693840896       0.0%    100.0%      0.0%
 flops   858 x    96 x    64        3897405997056       0.0%    100.0%      0.0%
 flops   858 x    64 x    96        3897405997056       0.0%    100.0%      0.0%
 flops     9 x     9 x    96        5501331634176       0.0%    100.0%      0.0%
 flops     9 x    22 x    96        7399681191936       0.0%    100.0%      0.0%
 flops    22 x     9 x    96        7413081679872       0.0%    100.0%      0.0%
 flops    96 x    96 x   849        8428802015232       0.0%    100.0%      0.0%
 flops    96 x    96 x   853        8468513685504       0.0%    100.0%      0.0%
 flops    96 x    96 x   858        8518153273344       0.0%    100.0%      0.0%
 flops   849 x    96 x   849        8786345066496       0.0%    100.0%      0.0%
 flops   849 x    96 x   853        8827741274112       0.0%    100.0%      0.0%
 flops   853 x    96 x   849        8827741274112       0.0%    100.0%      0.0%
 flops   853 x    96 x   853        8869332516864       0.0%    100.0%      0.0%
 flops   858 x    96 x   849        8879486533632       0.0%    100.0%      0.0%
 flops   849 x    96 x   858        8879486533632       0.0%    100.0%      0.0%
 flops   858 x    96 x   853        8921321570304       0.0%    100.0%      0.0%
 flops   853 x    96 x   858        8921321570304       0.0%    100.0%      0.0%
 flops   858 x    96 x   858        8973615366144       0.0%    100.0%      0.0%
 flops    22 x    22 x    96       10015830392832       0.0%    100.0%      0.0%
 flops   849 x    96 x    96       11569572347904       0.0%    100.0%      0.0%
 flops   853 x    96 x    96       11624081522688       0.0%    100.0%      0.0%
 flops   858 x    96 x    96       11692217991168       0.0%    100.0%      0.0%
 flops     9 x    32 x     9       21312216612864       0.0%    100.0%      0.0%
 flops    22 x    32 x     9       29317892972544       0.0%    100.0%      0.0%
 flops     9 x    32 x    22       29317892972544       0.0%    100.0%      0.0%
 flops    22 x    32 x    22       40107728764928       0.0%    100.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%    100.0%      0.0%
 flops max/rank                    769.048094E+09       0.0%    100.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        11370092824       0.0%    100.0%      0.0%
 number of processed stacks              36472128       0.0%    100.0%      0.0%
 average stack size                                     0.0     311.7       0.0
 marketing flops                   780.451392E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             364.511232E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                38286720
 MPI messages size (bytes):
  total size                        22.066386E+12
  min size                           0.000000E+00
  max size                           5.889312E+06
  average size                     576.345688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              274344                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768             1746712              57194053632
     32768 < size <=   131072            13942784             856644648960
    131072 < size <=  4194304            21501504           16367441085440
   4194304 < size <= 16777216              821376            4784862003200
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               68                     12.
 MP_Allreduce         7415                     50.
 MP_Alltoall          5329                 496642.
 MP_ISend           138692                 290073.
 MP_IRecv           138692                 288852.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  77325.
 MP_Allreduce        13232                   2300.
 MP_Sync              1064
 MP_Alltoall          2588                4826755.
 MP_SendRecv        126500                  14304.
 MP_ISendRecv        69000                  14304.
 MP_Wait             78200
 MP_comm_split          40
 MP_ISend            24680                  99620.
 MP_IRecv            36480                  68885.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.033    0.137  267.271  267.279
 qs_mol_dyn_low                       1  2.0    0.019    0.082  266.066  266.098
 qs_forces                            5  3.8    0.007    0.048  265.656  265.686
 qs_energies                          5  4.8    0.001    0.002  260.689  260.748
 scf_env_do_scf                       5  5.8    0.000    0.001  249.860  249.871
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.008  203.719  203.726
 velocity_verlet                      4  3.0    0.003    0.025  133.440  133.449
 qs_scf_new_mos                     105  7.6    0.001    0.001  121.857  122.748
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  121.857  122.747
 ot_scf_mini                        105  9.6    0.004    0.006  110.123  110.787
 dbcsr_multiply_generic            1445 12.2    0.136    0.170  106.439  109.156
 multiply_cannon                   1445 13.2    0.188    0.227   86.920   93.667
 multiply_cannon_loop              1445 14.2    0.343    0.534   83.746   89.638
 mp_waitall_1                    372490 16.1   52.623   67.175   52.623   67.175
 rebuild_ks_matrix                  110  8.4    0.001    0.001   51.013   51.610
 qs_ks_build_kohn_sham_matrix       110  9.4    0.013    0.016   51.012   51.609
 qs_ks_update_qs_env                112  7.6    0.001    0.002   46.966   47.506
 multiply_cannon_metrocomm3       34680 15.2    0.127    0.254   10.157   47.373
 multiply_cannon_multrec          34680 15.2   39.377   47.004   39.388   47.015
 ot_mini                            105 10.6    0.001    0.002   45.529   46.341
 init_scf_loop                        7  6.6    0.000    0.000   46.078   46.082
 qs_ot_get_p                        112 10.4    0.001    0.002   44.045   45.947
 qs_rho_update_rho_low              110  7.6    0.001    0.001   42.010   42.343
 calculate_rho_elec                 110  8.6    0.047    0.049   42.010   42.343
 multiply_cannon_metrocomm1       34680 15.2    0.151    0.285   30.102   40.383
 prepare_preconditioner               7  7.6    0.000    0.000   38.863   38.997
 make_preconditioner                  7  8.6    0.000    0.000   38.863   38.997
 make_full_inverse_cholesky           7  9.6    0.000    0.003   30.492   30.841
 qs_ot_p2m_diag                      40 11.0    0.022    0.029   29.797   29.830
 qs_ot_get_derivative                55 11.6    0.001    0.002   28.434   29.162
 cp_dbcsr_syevd                      40 12.0    0.003    0.003   28.921   28.928
 fft_wrap_pw1pw2                   1425 12.5    0.020    0.023   23.270   23.716
 cp_fm_syevd                         40 13.0    0.000    0.001   22.684   22.816
 grid_collocate_task_list           110  9.6   20.420   22.118   20.420   22.118
 fft_wrap_pw1pw2_240                915 14.0    0.434    0.476   20.850   21.488
 density_rs2pw                      110  9.6    0.006    0.010   18.876   20.821
 sum_up_and_integrate                60 10.3    0.001    0.002   20.697   20.742
 integrate_v_rspace                  60 11.3    0.002    0.003   20.664   20.710
 fft3d_pb                           915 15.0    4.972    5.373   18.722   19.395
 apply_preconditioner_dbcsr          62 12.6    0.000    0.001   17.766   18.875
 apply_single                        62 13.6    0.000    0.000   17.766   18.875
 qs_vxc_create                      110 10.4    0.002    0.003   18.528   18.598
 ot_new_cg_direction                 55 11.6    0.001    0.004   16.907   16.908
 cp_fm_redistribute_end              40 14.0    8.477   16.892    8.482   16.894
 cp_fm_syevd_base                    40 14.0    8.403   16.823    8.403   16.823
 cp_fm_cholesky_invert                7 10.6   15.920   15.931   15.920   15.931
 make_m2s                          2890 13.2    0.098    0.119   14.483   15.765
 make_images                       2890 14.2    0.238    0.274   13.265   14.691
 transfer_rs2pw                     445 10.6    0.007    0.010   12.524   14.478
 mp_alltoall_z22v                  2340 16.7   12.524   13.689   12.524   13.689
 cp_fm_cholesky_decompose            14 10.2   13.213   13.262   13.213   13.262
 calculate_dm_sparse                110  9.5    0.001    0.001   12.351   13.193
 xc_pw_derive                       510 13.4    0.006    0.010   12.658   12.986
 xc_vxc_pw_create                    60 11.3    0.080    0.094   12.768   12.837
 xc_rho_set_and_dset_create         110 12.4    0.139    0.172   12.505   12.583
 mp_waitany                        6270 13.5   10.346   12.173   10.346   12.173
 make_images_data                  2890 15.2    0.070    0.092    9.906   11.828
 check_diag                          80 13.5   10.241   10.493   11.565   11.694
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.002   10.098   10.559
 grid_integrate_task_list            60 12.3    9.766   10.272    9.766   10.272
 hybrid_alltoall_any               2983 16.1    0.102    1.312    7.377    9.831
 potential_pw2rs                     60 12.3    0.003    0.005    9.171    9.229
 mp_sum_l                          7231 12.6    4.065    8.626    4.065    8.626
 init_scf_run                         5  5.8    0.000    0.000    7.961    7.963
 scf_env_initial_rho_setup            5  6.8    0.000    0.001    7.961    7.963
 mp_irecv_dv                      72697 16.1    3.239    7.741    3.239    7.741
 multiply_cannon_metrocomm4       33235 15.2    0.117    0.246    3.063    7.542
 make_full_single_inverse             7  9.6    0.001    0.001    7.383    7.503
 transfer_pw2rs                     245 13.2    0.003    0.004    7.086    7.126
 cube_transpose_3                   560 16.1    0.536    0.721    6.394    7.027
 qs_ot_get_derivative_diag           18 12.0    0.001    0.001    6.487    6.765
 mp_alltoall_d11v                  1300 13.8    6.061    6.655    6.061    6.655
 transfer_rs2pw_240                 115 11.5    1.069    1.454    3.975    6.513
 transfer_rs2pw_80                  110 11.6    0.233    0.304    5.440    6.050
 mp_allgather_i34                  1445 14.2    1.861    5.999    1.861    5.999
 make_images_sizes                 2890 15.2    0.004    0.008    1.715    5.872
 mp_alltoall_i44                   2890 16.2    1.711    5.868    1.711    5.868
 xc_pw_divergence                    60 12.3    0.002    0.003    5.661    5.799
 xc_exc_calc                         50 11.5    0.019    0.019    5.757    5.768
 wfi_extrapolate                      5  7.8    0.000    0.001    5.639    5.639
 qs_ot_get_orbitals                 105 10.6    0.001    0.001    5.366    5.602
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(16n/36r/1t)", y=267.279000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(16n/36r/1t)", y=344.200000, yerr=0.979796
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


========= END RESULTS ===========

CommitSHA: cebb65e3a93fe490e8f7435957a27a406ba398e1
Summary: empty
Status: OK