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


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 GIT Revision: 668feff676deb4b57bbee5867e9b22be8df45b0d


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
#              HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
#              PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 04.10.2023
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.4.3
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

CC             := cc
CXX            := CC
OFFLOAD_CC     := nvcc
FC             := ftn
LD             := ftn
AR             := ar -r

# cc, CC, and ftn include already the proper -march flag
CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g

DFLAGS         := -D__parallel
DFLAGS         += -D__SCALAPACK
DFLAGS         += -D__FFTW3
DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))

INSTALL_PATH   := $(PWD)/tools/toolchain/install

ifeq ($(DO_CHECKS), yes)
   DFLAGS         += -D__CHECK_DIAG
endif

ifeq ($(USE_ACC), yes)
   DFLAGS         += -D__DBCSR_ACC
   DFLAGS         += -D__OFFLOAD_CUDA
# Possibly no performance gain with PW_CUDA currently
   DFLAGS         += -D__NO_OFFLOAD_PW
endif

ifneq ($(USE_PLUMED),)
   USE_PLUMED     := $(strip $(USE_PLUMED))
   PLUMED_LIB     := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib
   DFLAGS         += -D__PLUMED2
   USE_GSL        := 2.7
   LIBS           += $(PLUMED_LIB)/libplumed.a
endif

ifneq ($(USE_ELPA),)
   USE_ELPA       := $(strip $(USE_ELPA))
   TARGET         := nvidia
   ELPA_INC       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA)
   ELPA_LIB       := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib
   CFLAGS         += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
   DFLAGS         += -D__ELPA
   ifeq ($(TARGET), nvidia)
      DFLAGS         += -D__ELPA_NVIDIA_GPU
   endif
   LIBS           += $(ELPA_LIB)/libelpa.a
endif

ifneq ($(USE_QUIP),)
   USE_QUIP       := $(strip $(USE_QUIP))
   QUIP_INC       := $(INSTALL_PATH)/quip-$(USE_QUIP)/include
   QUIP_LIB       := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib
   CFLAGS         += -I$(QUIP_INC)
   DFLAGS         += -D__QUIP
   LIBS           += $(QUIP_LIB)/libquip_core.a
   LIBS           += $(QUIP_LIB)/libatoms.a
   LIBS           += $(QUIP_LIB)/libFoX_sax.a
   LIBS           += $(QUIP_LIB)/libFoX_common.a
   LIBS           += $(QUIP_LIB)/libFoX_utils.a
   LIBS           += $(QUIP_LIB)/libFoX_fsys.a
endif

ifneq ($(USE_LIBPEXSI),)
   USE_LIBPEXSI   := $(strip $(USE_LIBPEXSI))
   SCOTCH_VER     := $(strip $(SCOTCH_VER))
   SUPERLU_VER    := $(strip $(SUPERLU_VER))
   LIBPEXSI_INC   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include
   LIBPEXSI_LIB   := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib
   SCOTCH_INC     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include
   SCOTCH_LIB     := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib
   SUPERLU_INC    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include
   SUPERLU_LIB    := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib
   CFLAGS         += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC)
   DFLAGS         += -D__LIBPEXSI
   LIBS           += $(LIBPEXSI_LIB)/libpexsi.a
   LIBS           += $(SUPERLU_LIB)/libsuperlu_dist.a
   LIBS           += $(SCOTCH_LIB)/libptscotchparmetis.a
   LIBS           += $(SCOTCH_LIB)/libptscotch.a
   LIBS           += $(SCOTCH_LIB)/libptscotcherr.a
   LIBS           += $(SCOTCH_LIB)/libscotchmetis.a
   LIBS           += $(SCOTCH_LIB)/libscotch.a
endif

ifneq ($(USE_LIBVORI),)
   USE_LIBVORI    := $(strip $(USE_LIBVORI))
   LIBVORI_LIB    := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib
   DFLAGS         += -D__LIBVORI
   LIBS           += $(LIBVORI_LIB)/libvori.a
endif

ifneq ($(USE_LIBXC),)
   USE_LIBXC      := $(strip $(USE_LIBXC))
   LIBXC_INC      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include
   LIBXC_LIB      := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib
   CFLAGS         += -I$(LIBXC_INC)
   DFLAGS         += -D__LIBXC
   LIBS           += $(LIBXC_LIB)/libxcf03.a
   LIBS           += $(LIBXC_LIB)/libxc.a
endif

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

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

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

ifneq ($(USE_SIRIUS),)
   USE_SIRIUS     := $(strip $(USE_SIRIUS))
   LIBVDWXC_VER   := $(strip $(LIBVDWXC_VER))
   LIBVDWXC_INC   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include
   LIBVDWXC_LIB   := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib
   SPFFT_VER      := $(strip $(SPFFT_VER))
   SPFFT_INC      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include
   SPLA_VER       := $(strip $(SPLA_VER))
   SPLA_INC       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla
   ifeq ($(USE_ACC), yes)
      DFLAGS         += -D__OFFLOAD_GEMM
      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda
      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda
      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda
      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda
   else
      SPFFT_LIB      := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib
      SPLA_LIB       := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib
      SIRIUS_INC     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include
      SIRIUS_LIB     := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib
   endif
   CFLAGS         += -I$(LIBVDWXC_INC)
   CFLAGS         += -I$(SPFFT_INC)
   CFLAGS         += -I$(SPLA_INC)
   CFLAGS         += -I$(SIRIUS_INC)
   DFLAGS         += -D__LIBVDWXC
   DFLAGS         += -D__SPFFT
   DFLAGS         += -D__SPLA
   DFLAGS         += -D__SIRIUS
   LIBS           += $(SIRIUS_LIB)/libsirius.a
   LIBS           += $(SPLA_LIB)/libspla.a
   LIBS           += $(SPFFT_LIB)/libspfft.a
   LIBS           += $(LIBVDWXC_LIB)/libvdwxc.a
endif

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

ifneq ($(USE_COSMA),)
   USE_COSMA      := $(strip $(USE_COSMA))
   ifeq ($(USE_ACC), yes)
      USE_COSMA      := $(USE_COSMA)-cuda
   endif
   COSMA_INC      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include
   COSMA_LIB      := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib
   CFLAGS         += -I$(COSMA_INC)
   DFLAGS         += -D__COSMA
   LIBS           += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a
   LIBS           += $(COSMA_LIB)/libcosma.a
   LIBS           += $(COSMA_LIB)/libcosta.a
   LIBS           += $(COSMA_LIB)/libTiled-MM.a
endif

ifneq ($(USE_GSL),)
   USE_GSL        := $(strip $(USE_GSL))
   GSL_INC        := $(INSTALL_PATH)/gsl-$(USE_GSL)/include
   GSL_LIB        := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib
   CFLAGS         += -I$(GSL_INC)
   DFLAGS         += -D__GSL
   LIBS           += $(GSL_LIB)/libgsl.a
endif

CFLAGS         += $(DFLAGS)

CXXFLAGS       := $(CFLAGS) -std=c++11

OFFLOAD_FLAGS  := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11

FCFLAGS        := $(CFLAGS)
ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes)
   FCFLAGS        += -fallow-argument-mismatch
endif
FCFLAGS        += -fbacktrace
FCFLAGS        += -ffree-form
FCFLAGS        += -ffree-line-length-none
FCFLAGS        += -fno-omit-frame-pointer
FCFLAGS        += -std=f2008

ifneq ($(CUDA_HOME),)
   CUDA_LIB       := $(CUDA_HOME)/lib64
   LDFLAGS        := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB)
else
   LDFLAGS        := $(FCFLAGS)
endif

LIBS           += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt
LIBS           += -lz -ldl -lpthread -lstdc++

# End
############### END ARCHITECTURE FILE ################


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/01
 job id: 50421474
 --- Point ---
 name: 10
 plot: h2o_32_ri_rpa_mp2
 regex: Total RI-RPA Time= 
 label: RI-RPA (8n/2r/6t)
 --- Point ---
 name: 11
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-RPA (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/02
 job id: 50421475
 --- Point ---
 name: 20
 plot: h2o_32_ri_rpa_mp2
 regex: Total MP2 Time= 
 label: RI-MP2 (8n/6r/2t)
 --- Point ---
 name: 21
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-MP2 (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/03
 job id: 50421476
 --- Point ---
 name: 100
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 101
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/04
 job id: 50421477
 --- Point ---
 name: 102
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 103
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/05
 job id: 50421478
 --- Point ---
 name: 104
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 105
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/06
 job id: 50421479
 --- Point ---
 name: 106
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 107
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/07
 job id: 50421480
 --- Point ---
 name: 108
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 109
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/08
 job id: 50421483
 --- Point ---
 name: 110
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 111
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/09
 job id: 50421490
 --- Point ---
 name: 200
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 201
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/10
 job id: 50421497
 --- Point ---
 name: 202
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 203
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/11
 job id: 50421505
 --- Point ---
 name: 204
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 205
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/12
 job id: 50421509
 --- Point ---
 name: 206
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 207
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/13
 job id: 50421516
 --- Point ---
 name: 208
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 209
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-128 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-128.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/14
 job id: 50421517
 --- Point ---
 name: 210
 plot: h2o_128_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 211
 plot: h2o_128_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/15
 job id: 50421518
 --- Point ---
 name: 400
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 401
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/16
 job id: 50421519
 --- Point ---
 name: 402
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 403
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/17
 job id: 50421521
 --- Point ---
 name: 404
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 405
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/18
 job id: 50421522
 --- Point ---
 name: 406
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 407
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/19
 job id: 50421523
 --- Point ---
 name: 408
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 409
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-256 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-256.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 30
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/20
 job id: 50421524
 --- Point ---
 name: 410
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 411
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/21
 job id: 50421525
 --- Point ---
 name: 500
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 501
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/22
 job id: 50421526
 --- Point ---
 name: 502
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 503
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/23
 job id: 50421527
 --- Point ---
 name: 504
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 505
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/24
 job id: 50421528
 --- Point ---
 name: 506
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 507
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/25
 job id: 50421530
 --- Point ---
 name: 508
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 509
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/26
 job id: 50421531
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/27
 job id: 50421532
 --- Point ---
 name: 601
 plot: h2o_512_md
 regex: CP2K  
 label: (64n/12r/1t)
 --- Point ---
 name: 602
 plot: h2o_512_md_mem
 regex: Estimated peak process memory 
 label: (64n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

=== END TESTS (description) ===


===== PLOTS (description) =====
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]"
 ~~~~~~~~~ PLOT ~~~~~~~~~
Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]"
=== END PLOTS (description) ===


============ RESULTS ============
 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.031  133.661  133.662
 farming_run                          1  2.0  133.206  133.212  133.633  133.636
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32              4194304       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            154140672       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            159645696       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            208732160       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            212860928       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            212860928       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            227352576       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         896801644032       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         928925089792       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         928925089792       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         962100985856       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693169221632       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753639550976       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.164741E+12       0.0%      0.0%    100.0%
 flops max/rank                    447.801317E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249492158       0.0%      0.0%    100.0%
 number of processed stacks                164328       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1518.3
 marketing flops                     7.165779E+12
 -------------------------------------------------------------------------------
 # multiplications                           1160
 max memory usage/rank               1.510040E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.006    0.026  114.832  114.832
 qs_energies                          1  2.0    0.000    0.000  114.630  114.633
 mp2_main                             1  3.0    0.000    0.000  112.520  112.523
 mp2_gpw_main                         1  4.0    0.028    0.033  111.478  111.481
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.175   92.679   92.788
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   54.552   54.659
 mp2_eri_3c_integrate_gpw           272  7.0    0.151    0.163   40.966   45.738
 get_2c_integrals                     1  6.0    0.008    0.009   36.970   37.953
 integrate_v_rspace                 273  8.0    0.439    0.455   24.558   29.003
 pw_transfer                       6555 10.6    0.379    0.399   26.836   27.282
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.048   25.411   25.689
 grid_integrate_task_list           273  9.0   20.470   25.345   20.470   25.345
 fft_wrap_pw1pw2_100               2178 12.4    0.029    0.031   22.951   23.235
 compute_2c_integrals                 1  7.0    0.002    0.002   19.378   19.379
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.003   18.684   19.102
 mp2_eri_2c_integrate_gpw             1  9.0    2.349    2.416   18.682   19.101
 rpa_ri_compute_en                    1  5.0    0.019    0.022   18.692   18.784
 cp_fm_cholesky_decompose            12  8.2   17.526   18.557   17.526   18.557
 cholesky_decomp                      1  7.0    0.000    0.000   16.430   17.457
 fft3d_s                           5443 13.4   16.117   16.301   16.138   16.322
 ao_to_mo_and_store_B_mult_1        272  7.0   10.765   15.322   10.765   15.322
 calculate_wavefunction             272  8.0    5.412    5.501   12.309   13.012
 rpa_num_int                          1  6.0    0.000    0.001   10.634   10.643
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.610   10.622
 calc_mat_Q                           8  8.0    0.000    0.000    9.471    9.555
 contract_S_to_Q                      8  9.0    0.000    0.000    8.892    8.976
 calc_potential_gpw                 544  9.5    0.004    0.005    8.255    8.739
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.472    8.573
 parallel_gemm_fm_cosma              14 10.1    8.472    8.573    8.472    8.573
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.139    8.404
 potential_pw2rs                    545 10.0    0.107    0.108    7.527    8.152
 create_integ_mat                     1  6.0    0.015    0.029    7.858    7.868
 collocate_single_gaussian          272 10.0    0.039    0.041    7.389    7.626
 array2fm                             1  7.0    0.000    0.000    6.752    7.306
 pw_scatter_s                      2720 13.7    4.324    4.513    4.324    4.513
 pw_gather_s                       2722 13.2    3.419    3.793    3.419    3.793
 array2fm_buffer_send                 1  8.0    2.964    3.146    2.964    3.146
 pw_poisson_solve                   545 10.5    1.124    1.185    2.254    2.467
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.480828, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2826.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.035  420.615  420.616
 farming_run                          1  2.0  419.894  419.901  420.573  420.575
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.244647E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              757                 478553.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.033  216.679  216.679
 qs_energies                          1  2.0    0.000    0.000  216.453  216.460
 scf_env_do_scf                       1  3.0    0.000    0.000  114.591  114.591
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.692  113.698
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.690  113.697
 qs_ks_build_kohn_sham_matrix         4  7.0    0.054    0.060  113.690  113.697
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.345  113.350
 integrate_four_center                4  9.0    0.153    0.464  113.344  113.350
 integrate_four_center_main           4 10.0    0.086    0.501  102.223  105.106
 integrate_four_center_bin          266 11.0  102.137  105.092  102.137  105.092
 mp2_main                             1  3.0    0.000    0.001  101.569  101.576
 mp2_gpw_main                         1  4.0    0.048    0.071  100.728  100.739
 init_scf_loop                        1  4.0    0.000    0.000   96.870   96.870
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.065   73.913   74.955
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   53.829   54.871
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.155   41.560   46.388
 integrate_v_rspace                  95  8.0    0.395    0.559   28.031   32.737
 pw_transfer                       2240 10.6    0.144    0.167   29.486   29.878
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.022   28.494   28.909
 mp2_ri_gpw_compute_en                1  5.0    0.055    0.063   26.669   28.770
 ao_to_mo_and_store_B_mult_1         91  7.0   10.595   28.610   10.595   28.610
 grid_integrate_task_list            95  9.0   23.447   28.386   23.447   28.386
 fft_wrap_pw1pw2_100                730 12.4    0.012    0.014   26.247   26.683
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.830    1.890   24.976   24.987
 get_2c_integrals                     1  6.0    0.000    0.000   19.998   20.019
 compute_2c_integrals                 1  7.0    0.002    0.003   18.983   18.984
 fft3d_s                           1823 13.4   18.489   18.908   18.502   18.922
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.617   18.841
 mp2_eri_2c_integrate_gpw             1  9.0    1.733    1.873   18.616   18.840
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.001   17.719   17.719
 calculate_wavefunction              91  8.0    2.012    2.043    9.618    9.865
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.558    0.585    8.809    9.226
 potential_pw2rs                    186 10.0    0.033    0.034    8.421    8.971
 local_gemm                         172  8.0    8.251    8.672    8.251    8.672
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.000    0.001    8.152    8.530
 mp2_ri_gpw_compute_en_comm          22  7.0    0.498    0.513    7.954    8.429
 calc_potential_gpw                 182  9.5    0.002    0.002    7.908    8.092
 collocate_single_gaussian           91 10.0    0.017    0.021    7.758    7.970
 mp_sync                             37 10.5    3.097    7.757    3.097    7.757
 integrate_four_center_load           4 10.0    0.000    0.000    6.760    6.763
 hfx_load_balance                     1 11.0    0.000    0.000    6.759    6.763
 mp_sendrecv_dm3                   2068  8.0    5.987    6.442    5.987    6.442
 mp2_ri_gpw_compute_en_ener         172  7.0    6.337    6.399    6.337    6.399
 pw_gather_s                        912 13.2    4.451    4.934    4.451    4.934
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.723585, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1504.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             452.988928E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62379.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083                 592243.
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.029   55.890   55.891
 qs_mol_dyn_low                       1  2.0    0.004    0.008   55.606   55.615
 qs_forces                           11  3.9    0.003    0.012   55.531   55.532
 qs_energies                         11  4.9    0.026    0.197   53.913   53.950
 scf_env_do_scf                      11  5.9    0.000    0.001   47.566   47.567
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   45.262   45.263
 qs_scf_new_mos                     108  7.5    0.000    0.001   35.068   35.371
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   35.068   35.370
 dbcsr_multiply_generic            2286 12.5    0.094    0.098   34.650   35.208
 ot_scf_mini                        108  9.5    0.002    0.002   33.287   33.474
 multiply_cannon                   2286 13.5    0.192    0.203   26.618   28.407
 velocity_verlet                     10  3.0    0.001    0.002   27.810   27.811
 multiply_cannon_loop              2286 14.5    1.822    1.936   25.934   27.775
 ot_mini                            108 10.5    0.001    0.001   20.241   20.494
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.234   17.413
 mp_waitall_1                    245248 16.5    9.021   15.536    9.021   15.536
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.078    6.363   13.405
 multiply_cannon_multrec          54864 15.5    3.606    5.711    7.540   10.898
 qs_ot_get_p                        119 10.4    0.001    0.001    8.195    8.472
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.045    8.196
 qs_ks_build_kohn_sham_matrix       119  9.3    0.017    0.048    8.045    8.196
 mp_sum_l                          7287 12.8    6.023    7.859    6.023    7.859
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.004    7.151
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    6.267    6.711
 multiply_cannon_sync_h2d         54864 15.5    5.123    6.598    5.123    6.598
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.597    5.699
 dbcsr_mm_accdrv_process          76910 16.1    1.843    2.909    3.848    5.517
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.245    5.283
 init_scf_run                        11  5.9    0.000    0.001    4.730    4.730
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.729    4.730
 sum_up_and_integrate               119 10.3    0.001    0.003    4.581    4.602
 integrate_v_rspace                 119 11.3    0.002    0.003    4.570    4.592
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.375    4.540
 calculate_rho_elec                 119  8.7    0.011    0.016    4.375    4.539
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.415    4.415
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.208    4.209
 cp_fm_redistribute_end              50 14.0    2.147    4.183    2.153    4.186
 cp_fm_diag_elpa_base                50 14.0    2.027    4.081    2.031    4.089
 multiply_cannon_metrocomm1       54864 15.5    0.056    0.063    1.961    3.243
 calculate_dm_sparse                119  9.5    0.000    0.000    3.007    3.175
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.923    3.146
 apply_single                       119 13.6    0.000    0.000    2.923    3.146
 acc_transpose_blocks             54864 15.5    0.229    0.251    2.205    2.728
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.638    2.700
 ot_diis_step                       108 11.5    0.006    0.006    2.697    2.698
 jit_kernel_multiply                 13 15.8    1.940    2.517    1.940    2.517
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.392    2.404
 density_rs2pw                      119  9.7    0.004    0.004    2.241    2.396
 init_scf_loop                       11  6.9    0.000    0.000    2.286    2.286
 wfi_extrapolate                     11  7.9    0.001    0.001    2.253    2.253
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.200    2.203
 grid_integrate_task_list           119 12.3    2.016    2.120    2.016    2.120
 potential_pw2rs                    119 12.3    0.004    0.004    1.935    1.970
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.893    1.970
 mp_sum_d                          4137 12.0    1.361    1.945    1.361    1.945
 pw_transfer                       1439 11.6    0.051    0.058    1.786    1.867
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.711    1.793
 make_m2s                          4572 13.5    0.053    0.056    1.696    1.749
 mp_alltoall_d11v                  2130 13.8    1.516    1.727    1.516    1.727
 make_images                       4572 14.5    0.134    0.140    1.614    1.667
 transfer_rs2pw                     487 10.6    0.005    0.006    1.439    1.543
 fft3d_ps                          1201 14.6    0.368    0.473    1.423    1.500
 acc_transpose_blocks_sync       164592 16.5    1.201    1.446    1.201    1.446
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.397    1.443
 fft_wrap_pw1pw2_140                487 13.2    0.108    0.115    1.346    1.429
 grid_collocate_task_list           119  9.7    1.353    1.428    1.353    1.428
 transfer_pw2rs                     487 13.2    0.006    0.007    1.383    1.407
 mp_waitany                       12084 13.8    1.289    1.393    1.289    1.393
 dbcsr_dot_sd                      1205 11.9    0.049    0.059    0.755    1.155
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=55.891000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.414214
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/04/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     57.173320E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3066240       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      47.9
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             489.480192E+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                1654462.
 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    0.022    0.043   40.046   40.047
 qs_mol_dyn_low                       1  2.0    0.004    0.010   39.760   39.771
 qs_forces                           11  3.9    0.003    0.008   39.694   39.696
 qs_energies                         11  4.9    0.003    0.008   38.012   38.018
 scf_env_do_scf                      11  5.9    0.001    0.002   32.665   32.666
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   30.080   30.080
 dbcsr_multiply_generic            2286 12.5    0.126    0.131   22.344   22.699
 qs_scf_new_mos                     108  7.5    0.001    0.001   21.051   21.280
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   21.050   21.280
 ot_scf_mini                        108  9.5    0.003    0.003   20.109   20.271
 velocity_verlet                     10  3.0    0.001    0.004   19.240   19.241
 multiply_cannon                   2286 13.5    0.210    0.218   16.992   18.469
 multiply_cannon_loop              2286 14.5    1.191    1.252   15.741   17.136
 ot_mini                            108 10.5    0.001    0.001   12.348   12.584
 mp_waitall_1                    200699 16.5    5.753   10.718    5.753   10.718
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.971   10.133
 multiply_cannon_metrocomm3       27432 15.5    0.073    0.075    4.044    9.302
 multiply_cannon_multrec          27432 15.5    1.823    4.219    6.129    8.932
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.993    7.131
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.018    6.992    7.130
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.172    6.298
 dbcsr_mm_accdrv_process          47894 16.0    3.536    5.794    4.224    6.282
 qs_ot_get_p                        119 10.4    0.001    0.002    4.767    4.989
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.826    4.675
 mp_sum_l                          7287 12.8    2.115    4.132    2.115    4.132
 init_scf_run                        11  5.9    0.000    0.001    4.049    4.049
 scf_env_initial_rho_setup           11  6.9    0.001    0.004    4.049    4.049
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.007    4.044
 apply_single                       119 13.6    0.000    0.000    3.006    4.043
 sum_up_and_integrate               119 10.3    0.001    0.002    3.894    3.900
 integrate_v_rspace                 119 11.3    0.002    0.003    3.880    3.885
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.850    3.883
 calculate_rho_elec                 119  8.7    0.021    0.024    3.850    3.883
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    3.073    3.091
 make_m2s                          4572 13.5    0.052    0.054    2.772    3.091
 make_images                       4572 14.5    0.207    0.248    2.682    3.003
 cp_dbcsr_syevd                      50 12.0    0.003    0.004    2.673    2.674
 init_scf_loop                       11  6.9    0.001    0.003    2.562    2.562
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.473    2.476
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.334    2.420
 ot_diis_step                       108 11.5    0.014    0.034    2.328    2.346
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.340    2.341
 cp_fm_redistribute_end              50 14.0    1.185    2.310    1.190    2.314
 cp_fm_diag_elpa_base                50 14.0    1.091    2.216    1.120    2.253
 density_rs2pw                      119  9.7    0.004    0.004    2.130    2.188
 multiply_cannon_sync_h2d         27432 15.5    1.689    2.174    1.689    2.174
 calculate_dm_sparse                119  9.5    0.000    0.001    2.084    2.166
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.055    2.058
 pw_transfer                       1439 11.6    0.065    0.068    1.971    2.009
 acc_transpose_blocks             27432 15.5    0.116    0.122    1.616    1.979
 grid_integrate_task_list           119 12.3    1.838    1.920    1.838    1.920
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.879    1.919
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.772    1.811
 jit_kernel_multiply                  9 16.3    0.630    1.705    0.630    1.705
 prepare_preconditioner              11  7.9    0.000    0.000    1.639    1.664
 make_preconditioner                 11  8.9    0.000    0.001    1.639    1.664
 make_images_data                  4572 15.5    0.049    0.055    1.279    1.652
 potential_pw2rs                    119 12.3    0.006    0.006    1.609    1.617
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.538    1.595
 fft3d_ps                          1201 14.6    0.522    0.578    1.511    1.542
 wfi_extrapolate                     11  7.9    0.001    0.004    1.517    1.519
 hybrid_alltoall_any               4725 16.4    0.054    0.116    1.133    1.512
 fft_wrap_pw1pw2_140                487 13.2    0.127    0.133    1.458    1.498
 mp_alltoall_d11v                  2130 13.8    1.308    1.435    1.308    1.435
 grid_collocate_task_list           119  9.7    1.289    1.337    1.289    1.337
 transfer_rs2pw                     487 10.6    0.005    0.005    1.245    1.310
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.243    1.289
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.251    1.259
 mp_sum_d                          4137 12.0    0.591    1.076    0.591    1.076
 transfer_pw2rs                     487 13.2    0.004    0.005    1.034    1.046
 mp_allgather_i34                  2286 14.5    0.624    1.029    0.624    1.029
 qs_energies_init_hamiltonians       11  5.9    0.006    0.016    1.005    1.008
 acc_transpose_blocks_sync        82296 16.5    0.812    0.942    0.812    0.942
 acc_transpose_blocks_kernels     27432 16.5    0.188    0.276    0.663    0.902
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.880    0.893
 make_images_sizes                 4572 15.5    0.005    0.005    0.621    0.891
 mp_alltoall_i44                   4572 16.5    0.616    0.886    0.616    0.886
 mp_alltoall_z22v                  1201 16.6    0.755    0.831    0.755    0.831
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.047000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.272727, yerr=2.092884
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             522.014720E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63490.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                1607811.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.028   32.747   32.749
 qs_mol_dyn_low                       1  2.0    0.003    0.004   32.493   32.502
 qs_forces                           11  3.9    0.002    0.002   32.431   32.432
 qs_energies                         11  4.9    0.005    0.025   30.868   30.870
 scf_env_do_scf                      11  5.9    0.001    0.002   25.572   25.573
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   23.114   23.114
 dbcsr_multiply_generic            2286 12.5    0.102    0.106   16.871   16.939
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.372   15.387
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.372   15.386
 velocity_verlet                     10  3.0    0.001    0.002   15.379   15.381
 ot_scf_mini                        108  9.5    0.002    0.003   14.614   14.629
 multiply_cannon                   2286 13.5    0.194    0.198   13.671   14.365
 multiply_cannon_loop              2286 14.5    0.861    0.885   12.898   13.611
 ot_mini                            108 10.5    0.001    0.001    9.069    9.084
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.585    7.601
 multiply_cannon_multrec          18288 15.5    1.883    2.886    6.938    7.257
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.028    6.054
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.028    6.028    6.054
 dbcsr_mm_accdrv_process          38222 16.0    4.902    5.689    4.961    5.754
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.304    5.327
 init_scf_run                        11  5.9    0.000    0.001    3.963    3.963
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.963    3.963
 mp_waitall_1                    158411 16.6    2.687    3.761    2.687    3.761
 sum_up_and_integrate               119 10.3    0.001    0.002    3.587    3.593
 integrate_v_rspace                 119 11.3    0.003    0.003    3.574    3.581
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.923    3.467
 qs_ot_get_p                        119 10.4    0.001    0.002    3.306    3.321
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.308    3.313
 calculate_rho_elec                 119  8.7    0.031    0.031    3.308    3.313
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.700    2.701
 init_scf_loop                       11  6.9    0.001    0.003    2.441    2.442
 multiply_cannon_metrocomm3       18288 15.5    0.049    0.051    1.503    2.413
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.944    2.343
 apply_single                       119 13.6    0.000    0.000    1.944    2.343
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.200    2.205
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.071    2.073
 make_m2s                          4572 13.5    0.044    0.045    1.831    1.978
 density_rs2pw                      119  9.7    0.004    0.004    1.872    1.932
 grid_integrate_task_list           119 12.3    1.796    1.909    1.796    1.909
 cp_dbcsr_syevd                      50 12.0    0.003    0.004    1.904    1.905
 pw_transfer                       1439 11.6    0.065    0.068    1.883    1.892
 make_images                       4572 14.5    0.193    0.207    1.746    1.891
 calculate_dm_sparse                119  9.5    0.000    0.001    1.840    1.846
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.791    1.801
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.690    1.697
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.665    1.676
 cp_fm_diag_elpa_base                50 14.0    1.642    1.658    1.663    1.674
 prepare_preconditioner              11  7.9    0.000    0.000    1.668    1.671
 make_preconditioner                 11  8.9    0.000    0.001    1.668    1.671
 acc_transpose_blocks             18288 15.5    0.080    0.082    1.616    1.666
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.524    1.609
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.506    1.511
 ot_diis_step                       108 11.5    0.011    0.012    1.470    1.470
 fft_wrap_pw1pw2_140                487 13.2    0.179    0.183    1.440    1.452
 mp_sum_l                          7287 12.8    0.975    1.392    0.975    1.392
 potential_pw2rs                    119 12.3    0.007    0.008    1.380    1.385
 fft3d_ps                          1201 14.6    0.547    0.566    1.345    1.355
 grid_collocate_task_list           119  9.7    1.233    1.311    1.233    1.311
 wfi_extrapolate                     11  7.9    0.001    0.001    1.209    1.209
 multiply_cannon_sync_h2d         18288 15.5    1.051    1.185    1.051    1.185
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.178    1.182
 transfer_rs2pw                     487 10.6    0.005    0.005    1.048    1.145
 qs_energies_init_hamiltonians       11  5.9    0.023    0.029    1.033    1.034
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.942    0.959
 make_images_data                  4572 15.5    0.049    0.053    0.780    0.951
 dbcsr_complete_redistribute        329 12.2    0.424    0.495    0.845    0.950
 hybrid_alltoall_any               4725 16.4    0.059    0.116    0.679    0.882
 transfer_pw2rs                     487 13.2    0.004    0.004    0.846    0.851
 mp_alltoall_d11v                  2130 13.8    0.691    0.809    0.691    0.809
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.700    0.805
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.796    0.798
 acc_transpose_blocks_kernels     18288 16.5    0.218    0.224    0.786    0.794
 acc_transpose_blocks_sync        54864 16.5    0.731    0.781    0.731    0.781
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.673    0.731
 mp_alltoall_z22v                  1201 16.6    0.649    0.719    0.649    0.719
 cp_fm_cholesky_invert               11 10.9    0.711    0.715    0.711    0.715
 mp_waitany                        9880 13.7    0.563    0.677    0.563    0.677
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.749000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.909091, yerr=1.564059
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             558.718976E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63489.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.029   36.680   36.680
 qs_mol_dyn_low                       1  2.0    0.003    0.003   36.494   36.503
 qs_forces                           11  3.9    0.002    0.002   36.433   36.433
 qs_energies                         11  4.9    0.002    0.002   34.715   34.721
 scf_env_do_scf                      11  5.9    0.000    0.001   29.567   29.569
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   26.095   26.096
 dbcsr_multiply_generic            2286 12.5    0.109    0.111   20.009   20.112
 velocity_verlet                     10  3.0    0.001    0.001   18.734   18.736
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.952   18.007
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.951   18.006
 ot_scf_mini                        108  9.5    0.002    0.003   16.915   16.971
 multiply_cannon                   2286 13.5    0.218    0.225   16.210   16.567
 multiply_cannon_loop              2286 14.5    1.521    1.629   15.225   15.553
 ot_mini                            108 10.5    0.001    0.001   10.428   10.490
 multiply_cannon_multrec          27432 15.5    2.454    3.085    9.090    9.338
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.557    8.615
 dbcsr_mm_accdrv_process          47916 15.9    6.026    7.669    6.534    7.863
 rebuild_ks_matrix                  119  8.3    0.000    0.001    6.350    6.405
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.350    6.404
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.623    5.674
 init_scf_run                        11  5.9    0.000    0.001    3.803    3.803
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.803    3.803
 qs_ot_get_p                        119 10.4    0.001    0.001    3.647    3.731
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.061    3.537
 sum_up_and_integrate               119 10.3    0.001    0.001    3.527    3.536
 integrate_v_rspace                 119 11.3    0.003    0.003    3.516    3.525
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.427    3.466
 calculate_rho_elec                 119  8.7    0.040    0.046    3.426    3.465
 init_scf_loop                       11  6.9    0.000    0.000    3.449    3.449
 prepare_preconditioner              11  7.9    0.000    0.000    2.609    2.617
 make_preconditioner                 11  8.9    0.000    0.001    2.609    2.617
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.189    2.599
 apply_single                       119 13.6    0.000    0.000    2.189    2.599
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.213    2.543
 acc_transpose_blocks             27432 15.5    0.123    0.126    2.385    2.537
 make_m2s                          4572 13.5    0.054    0.056    2.312    2.422
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.327    2.356
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.353    2.355
 make_images                       4572 14.5    0.275    0.336    2.204    2.314
 calculate_dm_sparse                119  9.5    0.000    0.000    2.186    2.241
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.222    2.230
 mp_waitall_1                    137007 16.6    1.783    2.079    1.783    2.079
 pw_transfer                       1439 11.6    0.065    0.070    2.021    2.056
 density_rs2pw                      119  9.7    0.004    0.004    1.865    1.985
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.929    1.968
 grid_integrate_task_list           119 12.3    1.838    1.902    1.838    1.902
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.901    1.902
 ot_diis_step                       108 11.5    0.012    0.012    1.834    1.834
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.816    1.817
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.709    1.721
 fft_wrap_pw1pw2_140                487 13.2    0.227    0.233    1.587    1.628
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.572    1.584
 cp_fm_diag_elpa_base                50 14.0    1.538    1.559    1.569    1.582
 acc_transpose_blocks_sync        82296 16.5    1.412    1.559    1.412    1.559
 mp_sum_l                          7287 12.8    1.049    1.551    1.049    1.551
 fft3d_ps                          1201 14.6    0.592    0.651    1.418    1.445
 wfi_extrapolate                     11  7.9    0.001    0.001    1.396    1.396
 potential_pw2rs                    119 12.3    0.009    0.009    1.325    1.328
 grid_collocate_task_list           119  9.7    1.249    1.322    1.249    1.322
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.293    1.311
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.280    1.289
 cp_fm_upper_to_full                 72 14.2    0.820    1.168    0.820    1.168
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.042    0.742    1.156
 jit_kernel_multiply                  6 16.0    0.443    1.123    0.443    1.123
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.076    1.077
 dbcsr_complete_redistribute        329 12.2    0.118    0.144    0.784    1.057
 transfer_rs2pw                     487 10.6    0.004    0.005    0.922    1.041
 make_images_data                  4572 15.5    0.050    0.054    0.847    0.974
 hybrid_alltoall_any               4725 16.4    0.067    0.157    0.729    0.893
 mp_alltoall_d11v                  2130 13.8    0.770    0.889    0.770    0.889
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.800    0.878
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.583    0.854
 acc_transpose_blocks_kernels     27432 16.5    0.271    0.278    0.822    0.834
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.817    0.821
 cp_fm_cholesky_invert               11 10.9    0.791    0.794    0.791    0.794
 transfer_pw2rs                     487 13.2    0.004    0.004    0.748    0.750
 mp_alltoall_z22v                  1201 16.6    0.708    0.734    0.708    0.734
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.680000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.454545, yerr=3.394210
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/07/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    117.977176E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1384136       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     106.2
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             624.054272E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63488.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.021    0.125   29.387   29.474
 qs_mol_dyn_low                       1  2.0    0.003    0.003   29.189   29.202
 qs_forces                           11  3.9    0.002    0.002   29.058   29.059
 qs_energies                         11  4.9    0.001    0.002   27.331   27.334
 scf_env_do_scf                      11  5.9    0.000    0.001   22.364   22.364
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   19.749   19.750
 velocity_verlet                     10  3.0    0.002    0.002   15.345   15.352
 dbcsr_multiply_generic            2286 12.5    0.096    0.100   13.412   13.482
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.934   11.958
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.934   11.957
 ot_scf_mini                        108  9.5    0.002    0.002   11.220   11.241
 multiply_cannon                   2286 13.5    0.224    0.231   10.735   11.214
 multiply_cannon_loop              2286 14.5    0.644    0.665    9.773    9.916
 ot_mini                            108 10.5    0.001    0.001    6.429    6.456
 multiply_cannon_multrec           9144 15.5    1.710    1.924    6.160    6.411
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.877    5.897
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.014    5.876    5.896
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.219    5.237
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.111    5.132
 dbcsr_mm_accdrv_process          12550 15.8    3.793    4.355    4.340    4.415
 init_scf_run                        11  5.9    0.000    0.001    3.523    3.523
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.523    3.523
 sum_up_and_integrate               119 10.3    0.001    0.001    3.494    3.499
 integrate_v_rspace                 119 11.3    0.003    0.003    3.484    3.489
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.462    3.468
 calculate_rho_elec                 119  8.7    0.060    0.061    3.461    3.468
 qs_ot_get_p                        119 10.4    0.001    0.001    2.868    2.904
 init_scf_loop                       11  6.9    0.000    0.000    2.592    2.592
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.324    2.325
 pw_transfer                       1439 11.6    0.065    0.068    2.176    2.185
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.083    2.092
 make_m2s                          4572 13.5    0.033    0.034    1.869    2.021
 mp_waitall_1                    115863 16.7    1.455    1.985    1.455    1.985
 grid_integrate_task_list           119 12.3    1.859    1.951    1.859    1.951
 density_rs2pw                      119  9.7    0.003    0.004    1.842    1.937
 make_images                       4572 14.5    0.269    0.301    1.779    1.930
 calculate_dm_sparse                119  9.5    0.000    0.000    1.847    1.868
 prepare_preconditioner              11  7.9    0.000    0.000    1.843    1.846
 make_preconditioner                 11  8.9    0.000    0.001    1.843    1.846
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.839    1.841
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.811    1.825
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.727    1.752
 fft_wrap_pw1pw2_140                487 13.2    0.325    0.332    1.719    1.731
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.684    1.685
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.596    1.596
 acc_transpose_blocks              9144 15.5    0.044    0.045    1.496    1.542
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.514    1.521
 fft3d_ps                          1201 14.6    0.651    0.663    1.435    1.447
 grid_collocate_task_list           119  9.7    1.296    1.383    1.296    1.383
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.346    1.359
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.314    1.323
 cp_fm_diag_elpa_base                50 14.0    1.288    1.305    1.313    1.321
 ot_diis_step                       108 11.5    0.013    0.013    1.305    1.305
 potential_pw2rs                    119 12.3    0.010    0.010    1.295    1.300
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.244    1.272
 apply_single                       119 13.6    0.000    0.000    1.244    1.272
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.234    1.239
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.220    1.221
 jit_kernel_multiply                  6 16.3    0.507    1.156    0.507    1.156
 wfi_extrapolate                     11  7.9    0.001    0.001    1.147    1.147
 hybrid_alltoall_any               4725 16.4    0.065    0.176    0.814    1.035
 make_images_data                  4572 15.5    0.043    0.047    0.831    0.999
 mp_alltoall_d11v                  2130 13.8    0.831    0.965    0.831    0.965
 cp_fm_cholesky_invert               11 10.9    0.933    0.935    0.933    0.935
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.876    0.924
 transfer_rs2pw                     487 10.6    0.004    0.004    0.807    0.901
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.840    0.846
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.779    0.781
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.121    0.719    0.741
 acc_transpose_blocks_sync        27432 16.5    0.718    0.740    0.718    0.740
 mp_allgather_i34                  2286 14.5    0.258    0.722    0.258    0.722
 qs_env_update_s_mstruct             11  6.9    0.001    0.004    0.668    0.718
 mp_alltoall_z22v                  1201 16.6    0.658    0.695    0.658    0.695
 transfer_pw2rs                     487 13.2    0.003    0.004    0.682    0.685
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    0.336    0.681
 jit_kernel_transpose                 5 15.6    0.601    0.623    0.601    0.623
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.474000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=593.363636, yerr=4.118092
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/08/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    235.585836E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1388964       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     105.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             771.915776E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63723.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.032   43.060   43.061
 qs_mol_dyn_low                       1  2.0    0.003    0.003   42.863   42.871
 qs_forces                           11  3.9    0.002    0.003   42.796   42.797
 qs_energies                         11  4.9    0.002    0.003   40.786   40.789
 scf_env_do_scf                      11  5.9    0.001    0.001   34.861   34.861
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   27.062   27.064
 velocity_verlet                     10  3.0    0.002    0.002   24.299   24.305
 dbcsr_multiply_generic            2286 12.5    0.103    0.106   19.051   19.273
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.227   17.329
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.226   17.328
 ot_scf_mini                        108  9.5    0.002    0.002   16.068   16.167
 multiply_cannon                   2286 13.5    0.295    0.304   15.055   15.985
 multiply_cannon_loop              2286 14.5    0.864    0.884   13.792   14.756
 ot_mini                            108 10.5    0.001    0.001    9.750    9.866
 multiply_cannon_multrec           9144 15.5    3.331    4.607    8.794    8.855
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.713    7.813
 init_scf_loop                       11  6.9    0.000    0.000    7.772    7.776
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.359    7.500
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.358    7.500
 prepare_preconditioner              11  7.9    0.000    0.000    6.798    6.812
 make_preconditioner                 11  8.9    0.000    0.001    6.798    6.812
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.633    6.762
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.373    6.693
 dbcsr_mm_accdrv_process          12550 15.8    4.699    6.506    5.327    6.538
 cp_fm_upper_to_full                 72 14.2    3.151    4.525    3.151    4.525
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.272    4.277
 calculate_rho_elec                 119  8.7    0.117    0.120    4.271    4.276
 sum_up_and_integrate               119 10.3    0.001    0.001    3.939    3.946
 integrate_v_rspace                 119 11.3    0.003    0.004    3.929    3.935
 init_scf_run                        11  5.9    0.000    0.001    3.867    3.867
 scf_env_initial_rho_setup           11  6.9    0.003    0.003    3.867    3.867
 qs_ot_get_p                        119 10.4    0.001    0.002    3.387    3.522
 mp_waitall_1                     94719 16.7    2.263    3.275    2.263    3.275
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.854    3.246
 pw_transfer                       1439 11.6    0.068    0.069    3.094    3.102
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.995    3.003
 dbcsr_complete_redistribute        329 12.2    0.283    0.288    1.963    2.780
 make_m2s                          4572 13.5    0.037    0.038    2.450    2.594
 fft_wrap_pw1pw2_140                487 13.2    0.651    0.655    2.544    2.554
 make_images                       4572 14.5    0.356    0.389    2.330    2.474
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.178    2.471
 apply_single                       119 13.6    0.000    0.000    2.178    2.471
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.652    2.466
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.394    2.396
 density_rs2pw                      119  9.7    0.003    0.004    2.295    2.316
 calculate_dm_sparse                119  9.5    0.000    0.000    2.257    2.269
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.420    2.228
 mp_alltoall_i22                    627 13.8    1.418    2.207    1.418    2.207
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.022    1.293    2.195
 grid_integrate_task_list           119 12.3    2.078    2.148    2.078    2.148
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.057    2.108
 ot_diis_step                       108 11.5    0.014    0.015    2.014    2.014
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.987    1.988
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    1.986    1.987
 fft3d_ps                          1201 14.6    0.869    0.887    1.915    1.920
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.853    1.901
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.769    1.770
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.720    1.746
 mp_sum_l                          7287 12.8    0.992    1.745    0.992    1.745
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.629    1.629
 grid_collocate_task_list           119  9.7    1.520    1.564    1.520    1.564
 cp_fm_cholesky_invert               11 10.9    1.442    1.446    1.442    1.446
 potential_pw2rs                    119 12.3    0.014    0.014    1.416    1.418
 wfi_extrapolate                     11  7.9    0.001    0.001    1.408    1.408
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.345    1.345
 cp_fm_diag_elpa_base                50 14.0    1.201    1.252    1.343    1.343
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.319    1.337
 hybrid_alltoall_any               4725 16.4    0.092    0.152    1.083    1.311
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.263    1.269
 mp_alltoall_d11v                  2130 13.8    1.201    1.237    1.201    1.237
 make_images_data                  4572 15.5    0.048    0.051    1.015    1.221
 acc_transpose_blocks_sync        27432 16.5    1.103    1.135    1.103    1.135
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.101    1.115
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.997    1.031
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.934    0.947
 mp_alltoall_z22v                  1201 16.6    0.909    0.938    0.909    0.938
 qs_create_task_list                 11  7.9    0.000    0.000    0.927    0.937
 generate_qs_task_list               11  8.9    0.367    0.387    0.926    0.936
 jit_kernel_multiply                  5 15.4    0.599    0.886    0.599    0.886
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=43.061000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=726.000000, yerr=14.314646
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             501.084160E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                2370112.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.009    0.034   81.680   81.682
 qs_mol_dyn_low                       1  2.0    0.003    0.003   81.431   81.442
 qs_forces                           11  3.9    0.003    0.004   81.363   81.364
 qs_energies                         11  4.9    0.002    0.003   78.513   78.532
 scf_env_do_scf                      11  5.9    0.000    0.001   69.652   69.654
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.288   64.288
 dbcsr_multiply_generic            2055 12.4    0.105    0.108   51.197   51.450
 qs_scf_new_mos                      99  7.5    0.000    0.001   47.382   47.516
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   47.381   47.515
 ot_scf_mini                         99  9.5    0.002    0.002   44.957   45.091
 multiply_cannon                   2055 13.4    0.184    0.188   42.705   43.498
 velocity_verlet                     10  3.0    0.001    0.002   43.213   43.214
 multiply_cannon_loop              2055 14.4    1.782    1.828   41.767   42.600
 ot_mini                             99 10.5    0.001    0.001   26.782   26.891
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.927   20.047
 multiply_cannon_multrec          49320 15.4   11.362   12.011   17.386   17.937
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.426   14.581
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.013   14.426   14.580
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.646   12.775
 mp_waitall_1                    220248 16.4   10.918   11.754   10.918   11.754
 multiply_cannon_sync_h2d         49320 15.4    9.612   10.143    9.612   10.143
 qs_ot_get_p                        110 10.4    0.001    0.001    9.614    9.784
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.874    8.399
 multiply_cannon_metrocomm3       49320 15.4    0.082    0.088    6.704    7.985
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.203    7.679
 apply_single                       110 13.6    0.000    0.001    7.203    7.679
 sum_up_and_integrate               110 10.3    0.001    0.002    6.960    6.975
 integrate_v_rspace                 110 11.3    0.002    0.003    6.935    6.956
 init_scf_run                        11  5.9    0.000    0.001    6.847    6.847
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.847    6.847
 ot_diis_step                        99 11.5    0.006    0.006    6.597    6.597
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.428    6.465
 qs_rho_update_rho_low              110  7.6    0.000    0.001    6.240    6.345
 calculate_rho_elec                 110  8.6    0.021    0.024    6.239    6.345
 dbcsr_mm_accdrv_process          87628 16.1    3.060    3.154    5.893    6.196
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.559    5.560
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.383    5.446
 init_scf_loop                       11  6.9    0.000    0.000    5.337    5.338
 mp_sum_l                          6594 12.7    4.218    5.033    4.218    5.033
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.997    5.018
 cp_fm_diag_elpa_base                48 14.0    4.985    5.006    4.996    5.016
 wfi_extrapolate                     11  7.9    0.001    0.001    3.990    3.990
 make_m2s                          4110 13.4    0.060    0.066    3.816    3.911
 calculate_dm_sparse                110  9.5    0.001    0.001    3.813    3.910
 make_images                       4110 14.4    0.178    0.190    3.721    3.819
 multiply_cannon_metrocomm1       49320 15.4    0.065    0.067    2.423    3.685
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.491    3.496
 density_rs2pw                      110  9.6    0.004    0.004    3.258    3.460
 grid_integrate_task_list           110 12.3    3.269    3.449    3.269    3.449
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.265    3.326
 prepare_preconditioner              11  7.9    0.000    0.000    3.188    3.206
 make_preconditioner                 11  8.9    0.000    0.000    3.188    3.206
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.170    3.206
 pw_transfer                       1331 11.6    0.055    0.067    3.004    3.083
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.993    3.048
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.916    2.997
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.751    2.763
 acc_transpose_blocks             49320 15.4    0.213    0.223    2.549    2.625
 fft_wrap_pw1pw2_140                451 13.1    0.310    0.333    2.511    2.598
 jit_kernel_multiply                 13 15.9    2.551    2.573    2.551    2.573
 potential_pw2rs                    110 12.3    0.005    0.006    2.543    2.558
 mp_alltoall_d11v                  2046 13.8    2.040    2.404    2.040    2.404
 fft3d_ps                          1111 14.6    0.798    0.890    2.209    2.267
 grid_collocate_task_list           110  9.6    2.159    2.260    2.159    2.260
 mp_waitany                       14300 13.8    1.815    2.097    1.815    2.097
 transfer_rs2pw                     451 10.6    0.005    0.006    1.843    2.036
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.909    1.934
 mp_sum_d                          3891 11.9    1.395    1.894    1.395    1.894
 make_images_data                  4110 15.4    0.045    0.048    1.734    1.851
 hybrid_alltoall_any               4261 16.3    0.084    0.484    1.509    1.762
 cp_fm_cholesky_invert               11 10.9    1.744    1.748    1.744    1.748
 transfer_pw2rs                     451 13.1    0.006    0.007    1.725    1.733
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.663    1.706
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=81.682000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=476.454545, yerr=2.230517
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             592.576512E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66430.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                1365208.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.028   68.439   68.440
 qs_mol_dyn_low                       1  2.0    0.003    0.004   68.199   68.210
 qs_forces                           11  3.9    0.004    0.015   68.123   68.132
 qs_energies                         11  4.9    0.002    0.002   64.802   64.806
 scf_env_do_scf                      11  5.9    0.000    0.001   56.411   56.415
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.950   48.950
 dbcsr_multiply_generic            2055 12.4    0.114    0.118   37.822   38.002
 velocity_verlet                     10  3.0    0.002    0.003   35.729   35.730
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.141   33.284
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.140   33.283
 multiply_cannon                   2055 13.4    0.225    0.243   31.272   32.363
 ot_scf_mini                         99  9.5    0.003    0.004   31.473   31.603
 multiply_cannon_loop              2055 14.4    1.163    1.193   30.033   30.848
 ot_mini                             99 10.5    0.001    0.001   18.316   18.453
 multiply_cannon_multrec          24660 15.4    6.994    8.461   14.067   15.785
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.486   13.579
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.020   13.486   13.579
 qs_ot_get_derivative                99 11.5    0.001    0.002   12.545   12.680
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.862   11.939
 mp_waitall_1                    176588 16.5    7.447    9.976    7.447    9.976
 multiply_cannon_metrocomm3       24660 15.4    0.075    0.077    5.073    7.875
 multiply_cannon_sync_h2d         24660 15.4    6.413    7.725    6.413    7.725
 init_scf_loop                       11  6.9    0.000    0.000    7.428    7.428
 dbcsr_mm_accdrv_process          52282 16.1    5.513    6.086    6.902    7.198
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.467    7.033
 apply_single                       110 13.6    0.000    0.001    6.467    7.033
 qs_ot_get_p                        110 10.4    0.001    0.001    6.509    6.682
 sum_up_and_integrate               110 10.3    0.002    0.003    6.337    6.349
 integrate_v_rspace                 110 11.3    0.002    0.003    6.310    6.324
 init_scf_run                        11  5.9    0.000    0.001    6.042    6.043
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.042    6.043
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.889    5.898
 calculate_rho_elec                 110  8.6    0.039    0.047    5.888    5.897
 ot_diis_step                        99 11.5    0.011    0.013    5.725    5.726
 prepare_preconditioner              11  7.9    0.000    0.000    5.426    5.444
 make_preconditioner                 11  8.9    0.000    0.001    5.426    5.444
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.685    5.388
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.997    5.152
 make_m2s                          4110 13.4    0.057    0.059    4.201    4.647
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.618    4.637
 make_images                       4110 14.4    0.408    0.465    4.089    4.532
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.155    4.155
 pw_transfer                       1331 11.6    0.066    0.073    3.528    3.665
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.583    3.597
 cp_fm_diag_elpa_base                48 14.0    3.536    3.550    3.580    3.593
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.422    3.563
 wfi_extrapolate                     11  7.9    0.001    0.001    3.480    3.480
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.284    3.359
 density_rs2pw                      110  9.6    0.004    0.004    3.134    3.320
 grid_integrate_task_list           110 12.3    3.159    3.297    3.159    3.297
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.206    3.207
 fft_wrap_pw1pw2_140                451 13.1    0.358    0.378    2.935    3.074
 calculate_dm_sparse                110  9.5    0.001    0.001    2.968    2.995
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.884    2.940
 hybrid_alltoall_any               4261 16.3    0.106    0.449    1.978    2.726
 make_images_data                  4110 15.4    0.050    0.054    2.289    2.721
 fft3d_ps                          1111 14.6    1.115    1.348    2.514    2.665
 cp_fm_cholesky_invert               11 10.9    2.521    2.528    2.521    2.528
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.465    2.469
 grid_collocate_task_list           110  9.6    2.172    2.378    2.172    2.378
 mp_sum_l                          6594 12.7    1.718    2.292    1.718    2.292
 potential_pw2rs                    110 12.3    0.008    0.009    2.223    2.237
 acc_transpose_blocks             24660 15.4    0.118    0.122    1.964    2.002
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.961    1.974
 jit_kernel_multiply                 10 16.3    1.020    1.961    1.020    1.961
 mp_alltoall_d11v                  2046 13.8    1.727    1.916    1.727    1.916
 qs_energies_init_hamiltonians       11  5.9    0.000    0.002    1.848    1.848
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.780    1.799
 multiply_cannon_metrocomm4       22605 15.4    0.075    0.080    0.767    1.682
 transfer_rs2pw                     451 10.6    0.006    0.007    1.436    1.607
 mp_irecv_dv                      57340 16.2    0.641    1.566    0.641    1.566
 mp_allgather_i34                  2055 14.4    0.548    1.559    0.548    1.559
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.534    1.545
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.386    1.492
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.440000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=560.545455, yerr=7.278407
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             669.278208E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66421.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.015    0.028   60.219   60.221
 qs_mol_dyn_low                       1  2.0    0.003    0.003   59.906   59.915
 qs_forces                           11  3.9    0.007    0.034   59.835   59.836
 qs_energies                         11  4.9    0.003    0.009   56.583   56.587
 scf_env_do_scf                      11  5.9    0.001    0.001   48.726   48.727
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   40.174   40.174
 velocity_verlet                     10  3.0    0.001    0.001   32.578   32.580
 dbcsr_multiply_generic            2055 12.4    0.109    0.112   28.708   28.973
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.495   25.595
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.494   25.595
 ot_scf_mini                         99  9.5    0.003    0.003   24.244   24.368
 multiply_cannon                   2055 13.4    0.211    0.220   22.500   23.504
 multiply_cannon_loop              2055 14.4    0.819    0.843   21.438   22.546
 ot_mini                             99 10.5    0.001    0.001   13.776   13.896
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.236   12.374
 qs_ks_build_kohn_sham_matrix       110  9.3    0.030    0.086   12.236   12.373
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.729   10.855
 multiply_cannon_multrec          16440 15.4    3.592    4.586    9.775   10.681
 mp_waitall_1                    139946 16.5    7.099    9.923    7.099    9.923
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.313    9.433
 init_scf_loop                       11  6.9    0.001    0.004    8.520    8.521
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.048    4.553    7.364
 prepare_preconditioner              11  7.9    0.000    0.000    6.769    6.787
 make_preconditioner                 11  8.9    0.000    0.001    6.769    6.787
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.113    6.478
 sum_up_and_integrate               110 10.3    0.002    0.003    6.306    6.319
 integrate_v_rspace                 110 11.3    0.003    0.004    6.280    6.293
 dbcsr_mm_accdrv_process          34862 16.1    5.381    5.757    6.027    6.176
 qs_ot_get_p                        110 10.4    0.001    0.003    5.632    5.801
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.779    5.788
 calculate_rho_elec                 110  8.6    0.059    0.059    5.778    5.788
 init_scf_run                        11  5.9    0.000    0.001    5.441    5.441
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.441    5.441
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.870    5.377
 apply_single                       110 13.6    0.000    0.000    4.869    5.377
 make_m2s                          4110 13.4    0.049    0.051    4.155    4.443
 ot_diis_step                        99 11.5    0.011    0.011    4.430    4.430
 make_images                       4110 14.4    0.399    0.523    4.038    4.326
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.963    3.967
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.262    3.850
 multiply_cannon_sync_h2d         16440 15.4    3.218    3.832    3.218    3.832
 pw_transfer                       1331 11.6    0.065    0.070    3.657    3.667
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    3.591    3.592
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.551    3.563
 grid_integrate_task_list           110 12.3    3.205    3.454    3.205    3.454
 density_rs2pw                      110  9.6    0.004    0.004    3.000    3.223
 fft_wrap_pw1pw2_140                451 13.1    0.461    0.471    3.073    3.084
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.041    3.056
 cp_fm_diag_elpa_base                48 14.0    2.974    3.003    3.039    3.053
 wfi_extrapolate                     11  7.9    0.001    0.001    2.982    2.982
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.753    2.755
 make_images_data                  4110 15.4    0.048    0.052    2.318    2.689
 cp_fm_cholesky_invert               11 10.9    2.619    2.625    2.619    2.625
 hybrid_alltoall_any               4261 16.3    0.109    0.376    2.047    2.605
 calculate_dm_sparse                110  9.5    0.001    0.001    2.527    2.557
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.457    2.519
 fft3d_ps                          1111 14.6    1.120    1.132    2.467    2.484
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.418    2.480
 multiply_cannon_metrocomm4       14385 15.4    0.048    0.052    0.894    2.437
 grid_collocate_task_list           110  9.6    2.223    2.420    2.223    2.420
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.368    2.370
 mp_irecv_dv                      48980 15.7    0.818    2.296    0.818    2.296
 potential_pw2rs                    110 12.3    0.011    0.011    2.157    2.163
 mp_sum_l                          6594 12.7    1.430    2.149    1.430    2.149
 qs_energies_init_hamiltonians       11  5.9    0.001    0.005    1.979    1.980
 mp_alltoall_d11v                  2046 13.8    1.763    1.957    1.763    1.957
 dbcsr_complete_redistribute        325 12.2    0.324    0.353    1.434    1.888
 cp_fm_upper_to_full                 70 14.2    1.401    1.774    1.401    1.774
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.701    1.720
 acc_transpose_blocks             16440 15.4    0.080    0.082    1.578    1.624
 cp_fm_cholesky_decompose            22 10.9    1.602    1.623    1.602    1.623
 transfer_rs2pw                     451 10.6    0.005    0.005    1.265    1.499
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.368    1.474
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.459    1.473
 mp_allgather_i34                  2055 14.4    0.377    1.420    0.377    1.420
 mp_waitany                       17072 13.8    1.170    1.402    1.170    1.402
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.937    1.384
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.288    1.297
 transfer_pw2rs                     451 13.1    0.005    0.005    1.236    1.256
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.221000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.090909, yerr=9.069976
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/12/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    601.317074E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               4916280       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     200.2
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             744.845312E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66419.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.009    0.026   66.288   66.289
 qs_mol_dyn_low                       1  2.0    0.003    0.003   66.062   66.071
 qs_forces                           11  3.9    0.003    0.003   65.994   65.995
 qs_energies                         11  4.9    0.014    0.017   62.599   62.603
 scf_env_do_scf                      11  5.9    0.000    0.001   54.075   54.078
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   42.524   42.525
 velocity_verlet                     10  3.0    0.001    0.002   37.252   37.254
 dbcsr_multiply_generic            2055 12.4    0.307    0.313   30.997   31.254
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.790   27.913
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.790   27.913
 ot_scf_mini                         99  9.5    0.002    0.003   26.096   26.193
 multiply_cannon                   2055 13.4    0.238    0.258   23.668   24.756
 multiply_cannon_loop              2055 14.4    1.421    1.478   22.277   22.989
 ot_mini                             99 10.5    0.001    0.001   15.019   15.136
 multiply_cannon_multrec          24660 15.4    4.069    6.831   12.991   14.032
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.062   12.163
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.062   12.163
 init_scf_loop                       11  6.9    0.000    0.000   11.513   11.514
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.839   10.936
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.668   10.758
 dbcsr_mm_accdrv_process          52304 16.0    7.745    9.124    8.764    9.778
 prepare_preconditioner              11  7.9    0.000    0.000    9.755    9.768
 make_preconditioner                 11  8.9    0.000    0.001    9.754    9.768
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.984    9.440
 sum_up_and_integrate               110 10.3    0.001    0.002    6.302    6.313
 integrate_v_rspace                 110 11.3    0.003    0.003    6.276    6.286
 mp_waitall_1                    121746 16.5    4.363    6.185    4.363    6.185
 qs_ot_get_p                        110 10.4    0.001    0.002    5.963    6.103
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.868    5.877
 calculate_rho_elec                 110  8.6    0.078    0.081    5.867    5.876
 make_m2s                          4110 13.4    0.059    0.061    5.479    5.774
 init_scf_run                        11  5.9    0.000    0.001    5.731    5.732
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.731    5.731
 make_images                       4110 14.4    0.577    0.701    5.338    5.628
 cp_fm_upper_to_full                 70 14.2    3.318    4.819    3.318    4.819
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.054    4.148
 apply_single                       110 13.6    0.000    0.000    4.054    4.148
 ot_diis_step                        99 11.5    0.011    0.011    4.143    4.144
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    4.048    4.064
 pw_transfer                       1331 11.6    0.065    0.073    3.813    3.848
 dbcsr_complete_redistribute        325 12.2    0.492    0.554    2.707    3.830
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.706    3.744
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.518    3.569
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.480    3.481
 grid_integrate_task_list           110 12.3    3.272    3.436    3.272    3.436
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.358    3.412
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.197    3.312
 fft_wrap_pw1pw2_140                451 13.1    0.531    0.543    3.172    3.213
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.039    1.479    3.173
 density_rs2pw                      110  9.6    0.004    0.004    2.982    3.151
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.083    3.084
 make_images_data                  4110 15.4    0.050    0.055    2.711    3.038
 calculate_dm_sparse                110  9.5    0.001    0.001    2.992    3.030
 hybrid_alltoall_any               4261 16.3    0.123    0.461    2.259    3.000
 wfi_extrapolate                     11  7.9    0.001    0.001    2.951    2.951
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.941    2.950
 cp_fm_diag_elpa_base                48 14.0    2.793    2.854    2.938    2.947
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.762    2.861
 mp_alltoall_i22                    605 13.7    1.645    2.801    1.645    2.801
 calculate_first_density_matrix       1  7.0    0.000    0.001    2.685    2.689
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.643    2.681
 cp_fm_cholesky_invert               11 10.9    2.632    2.641    2.632    2.641
 fft3d_ps                          1111 14.6    1.153    1.196    2.532    2.548
 multiply_cannon_sync_h2d         24660 15.4    2.367    2.534    2.367    2.534
 acc_transpose_blocks             24660 15.4    0.114    0.119    2.425    2.514
 grid_collocate_task_list           110  9.6    2.261    2.444    2.261    2.444
 qs_energies_init_hamiltonians       11  5.9    0.012    0.051    2.292    2.293
 potential_pw2rs                    110 12.3    0.012    0.013    2.094    2.101
 mp_alltoall_d11v                  2046 13.8    1.803    2.040    1.803    2.040
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.804    1.844
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.612    1.720
 cp_fm_cholesky_decompose            22 10.9    1.626    1.666    1.626    1.666
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.635    1.646
 mp_sum_l                          6594 12.7    0.965    1.627    0.965    1.627
 mp_allgather_i34                  2055 14.4    0.466    1.574    0.466    1.574
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.539    1.558
 acc_transpose_blocks_sync        73980 16.4    1.408    1.491    1.408    1.491
 jit_kernel_multiply                  8 15.6    0.670    1.484    0.670    1.484
 multiply_cannon_metrocomm4       20550 15.4    0.061    0.064    0.870    1.472
 mp_irecv_dv                      62702 16.1    0.764    1.385    0.764    1.385
 transfer_rs2pw                     451 10.6    0.005    0.006    1.168    1.338
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.289000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=702.090909, yerr=11.508531
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/13/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    807.299199E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               1438408       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     684.2
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             865.406976E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66417.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.027   57.324   57.325
 qs_mol_dyn_low                       1  2.0    0.003    0.003   57.093   57.103
 qs_forces                           11  3.9    0.003    0.003   57.019   57.020
 qs_energies                         11  4.9    0.002    0.002   53.268   53.275
 scf_env_do_scf                      11  5.9    0.000    0.001   45.017   45.017
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.006   37.270   37.270
 velocity_verlet                     10  3.0    0.002    0.002   32.014   32.018
 dbcsr_multiply_generic            2055 12.4    0.108    0.110   23.620   23.791
 qs_scf_new_mos                      99  7.5    0.001    0.001   22.047   22.108
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   22.047   22.108
 ot_scf_mini                         99  9.5    0.002    0.002   20.773   20.813
 multiply_cannon                   2055 13.4    0.238    0.247   17.743   19.258
 multiply_cannon_loop              2055 14.4    0.605    0.631   16.421   16.782
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.004   12.030
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   12.004   12.030
 ot_mini                             99 10.5    0.001    0.001   10.991   11.025
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.643   10.667
 multiply_cannon_multrec           8220 15.4    3.182    4.442    7.576    8.518
 mp_waitall_1                    103326 16.6    6.090    7.765    6.090    7.765
 init_scf_loop                       11  6.9    0.000    0.000    7.695    7.696
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.287    7.327
 sum_up_and_integrate               110 10.3    0.001    0.002    6.467    6.479
 integrate_v_rspace                 110 11.3    0.003    0.003    6.440    6.452
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.355    6.369
 calculate_rho_elec                 110  8.6    0.113    0.113    6.355    6.368
 prepare_preconditioner              11  7.9    0.000    0.000    6.049    6.053
 make_preconditioner                 11  8.9    0.001    0.001    6.049    6.053
 qs_ot_get_p                        110 10.4    0.001    0.001    5.739    5.779
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.631    5.705
 dbcsr_mm_accdrv_process          17442 15.9    3.008    4.087    4.254    5.172
 init_scf_run                        11  5.9    0.000    0.001    5.084    5.084
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.083    5.084
 make_m2s                          4110 13.4    0.037    0.039    4.429    4.717
 make_images                       4110 14.4    0.645    0.708    4.299    4.588
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    2.931    4.450
 pw_transfer                       1331 11.6    0.066    0.070    4.400    4.408
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.292    4.304
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    4.215    4.219
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.858    3.859
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.731    3.783
 apply_single                       110 13.6    0.000    0.000    3.731    3.783
 fft_wrap_pw1pw2_140                451 13.1    0.720    0.736    3.689    3.702
 ot_diis_step                        99 11.5    0.012    0.012    3.679    3.680
 grid_integrate_task_list           110 12.3    3.381    3.540    3.381    3.540
 density_rs2pw                      110  9.6    0.004    0.004    3.255    3.419
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.240    3.248
 cp_fm_diag_elpa_base                48 14.0    3.182    3.210    3.238    3.246
 cp_fm_cholesky_invert               11 10.9    2.908    2.911    2.908    2.911
 fft3d_ps                          1111 14.6    1.292    1.300    2.837    2.846
 hybrid_alltoall_any               4261 16.3    0.200    0.848    2.352    2.830
 make_images_data                  4110 15.4    0.042    0.047    2.388    2.767
 wfi_extrapolate                     11  7.9    0.001    0.001    2.713    2.713
 qs_energies_init_hamiltonians       11  5.9    0.013    0.017    2.679    2.679
 grid_collocate_task_list           110  9.6    2.366    2.559    2.366    2.559
 calculate_dm_sparse                110  9.5    0.001    0.001    2.505    2.547
 multiply_cannon_sync_h2d          8220 15.4    2.370    2.503    2.370    2.503
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.501    2.502
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.273    2.276
 potential_pw2rs                    110 12.3    0.015    0.015    2.180    2.183
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.136    2.151
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.115    2.149
 mp_alltoall_d11v                  2046 13.8    1.902    2.091    1.902    2.091
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.055    2.083
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.785    2.013
 cp_fm_cholesky_decompose            22 10.9    1.692    1.709    1.692    1.709
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.690    1.695
 mp_allgather_i34                  2055 14.4    0.494    1.662    0.494    1.662
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.497    1.614
 dbcsr_complete_redistribute        325 12.2    0.561    0.583    1.466    1.558
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.447    1.462
 acc_transpose_blocks              8220 15.4    0.042    0.043    1.368    1.403
 jit_kernel_multiply                  8 15.7    0.925    1.376    0.925    1.376
 transfer_rs2pw                     451 10.6    0.005    0.005    1.170    1.337
 mp_alltoall_z22v                  1111 16.6    1.313    1.330    1.313    1.330
 multiply_cannon_metrocomm1        8220 15.4    0.023    0.023    0.887    1.325
 qs_create_task_list                 11  7.9    0.001    0.002    1.210    1.308
 generate_qs_task_list               11  8.9    0.373    0.443    1.208    1.307
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.223    1.258
 mp_waitany                        9240 13.8    1.057    1.234    1.057    1.234
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=57.325000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=817.636364, yerr=12.085098
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/14/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.612391E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               1464624       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     672.0
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank               1.395032E+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    0.017    0.040   90.171   90.173
 qs_mol_dyn_low                       1  2.0    0.003    0.003   89.858   89.872
 qs_forces                           11  3.9    0.004    0.005   89.787   89.788
 qs_energies                         11  4.9    0.002    0.002   85.607   85.609
 scf_env_do_scf                      11  5.9    0.000    0.001   75.473   75.474
 velocity_verlet                     10  3.0    0.002    0.004   56.230   56.236
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   47.079   47.081
 dbcsr_multiply_generic            2055 12.4    0.123    0.127   30.224   30.288
 qs_scf_new_mos                      99  7.5    0.001    0.001   28.752   28.781
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   28.751   28.780
 init_scf_loop                       11  6.9    0.000    0.000   28.322   28.326
 ot_scf_mini                         99  9.5    0.002    0.003   26.914   26.938
 prepare_preconditioner              11  7.9    0.000    0.000   26.302   26.309
 make_preconditioner                 11  8.9    0.000    0.000   26.302   26.309
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.612   25.785
 multiply_cannon                   2055 13.4    0.337    0.369   22.809   23.612
 multiply_cannon_loop              2055 14.4    0.825    0.845   20.973   21.361
 cp_fm_upper_to_full                 70 14.2   12.640   18.059   12.640   18.059
 ot_mini                             99 10.5    0.001    0.001   14.629   14.653
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.194   14.224
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.014   14.194   14.223
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.886   12.911
 dbcsr_complete_redistribute        325 12.2    1.004    1.022    7.275   10.428
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.898    9.923
 multiply_cannon_multrec           8220 15.4    4.058    4.223    9.745    9.849
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.240    9.388
 mp_waitall_1                     84994 16.7    7.967    8.803    7.967    8.803
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.674    8.793
 mp_alltoall_i22                    605 13.7    5.304    8.473    5.304    8.473
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.658    7.694
 calculate_rho_elec                 110  8.6    0.222    0.223    7.657    7.694
 sum_up_and_integrate               110 10.3    0.002    0.002    7.035    7.050
 integrate_v_rspace                 110 11.3    0.004    0.004    7.007    7.022
 qs_ot_get_p                        110 10.4    0.003    0.003    6.839    6.867
 make_m2s                          4110 13.4    0.043    0.044    5.521    6.033
 pw_transfer                       1331 11.6    0.074    0.075    5.985    5.997
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.010    5.869    5.880
 init_scf_run                        11  5.9    0.000    0.001    5.841    5.841
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.841    5.841
 make_images                       4110 14.4    0.882    0.941    5.331    5.840
 dbcsr_mm_accdrv_process          11614 15.7    3.855    4.122    5.538    5.735
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.020    5.199    5.568
 cp_fm_cholesky_invert               11 10.9    5.390    5.395    5.390    5.395
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.846    5.287
 apply_single                       110 13.6    0.000    0.000    4.846    5.287
 fft_wrap_pw1pw2_140                451 13.1    1.368    1.375    5.115    5.129
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    5.054    5.061
 ot_diis_step                        99 11.5    0.015    0.015    4.707    4.707
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.501    4.502
 density_rs2pw                      110  9.6    0.004    0.004    4.094    4.113
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.843    3.843
 cp_fm_diag_elpa_base                48 14.0    3.296    3.494    3.841    3.841
 grid_integrate_task_list           110 12.3    3.685    3.743    3.685    3.743
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.679    3.680
 hybrid_alltoall_any               4261 16.3    0.264    0.563    2.939    3.621
 fft3d_ps                          1111 14.6    1.880    1.887    3.572    3.580
 make_images_data                  4110 15.4    0.047    0.050    2.893    3.578
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.031    3.484
 wfi_extrapolate                     11  7.9    0.001    0.001    3.347    3.347
 calculate_dm_sparse                110  9.5    0.001    0.001    3.202    3.234
 multiply_cannon_sync_h2d          8220 15.4    3.129    3.146    3.129    3.146
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.924    2.933
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.859    2.862
 grid_collocate_task_list           110  9.6    2.673    2.690    2.673    2.690
 potential_pw2rs                    110 12.3    0.021    0.021    2.535    2.538
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.377    2.377
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.364    2.375
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.199    2.248
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.099    2.221
 mp_alltoall_d11v                  2046 13.8    2.117    2.175    2.117    2.175
 cp_fm_cholesky_decompose            22 10.9    2.056    2.069    2.056    2.069
 qs_create_task_list                 11  7.9    0.002    0.003    1.882    1.926
 generate_qs_task_list               11  8.9    0.730    0.784    1.879    1.924
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.908    1.912
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.788    1.822
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=90.173000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1245.181818, yerr=68.688782
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528896499712       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             628.416512E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955098256
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  57905.
 MP_Allreduce        11059                    797.
 MP_Sync                87
 MP_Alltoall          2226                3386795.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.009    0.028  206.424  206.425
 qs_mol_dyn_low                       1  2.0    0.003    0.003  206.002  206.016
 qs_forces                           11  3.9    0.019    0.034  205.915  205.916
 qs_energies                         11  4.9    0.002    0.003  200.317  200.347
 scf_env_do_scf                      11  5.9    0.001    0.001  183.560  183.564
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  163.222  163.224
 dbcsr_multiply_generic            2507 12.6    0.177    0.182  125.224  125.921
 qs_scf_new_mos                     117  7.6    0.001    0.001  123.882  124.007
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  123.881  124.006
 velocity_verlet                     10  3.0    0.001    0.001  123.064  123.065
 ot_scf_mini                        117  9.6    0.003    0.003  117.186  117.323
 multiply_cannon                   2507 13.6    0.236    0.243  101.441  103.102
 multiply_cannon_loop              2507 14.6    2.391    2.443   99.293  101.058
 ot_mini                            117 10.6    0.001    0.001   65.767   65.925
 multiply_cannon_multrec          60168 15.6   31.825   34.003   41.611   43.554
 qs_ot_get_derivative               117 11.6    0.001    0.001   40.924   41.050
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.503   33.996
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.502   33.996
 mp_waitall_1                    267128 16.5   28.746   31.846   28.746   31.846
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.077   30.475
 qs_ot_get_p                        128 10.4    0.001    0.001   29.077   29.391
 multiply_cannon_sync_h2d         60168 15.6   26.327   28.080   26.327   28.080
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.331   24.914
 apply_single                       128 13.6    0.001    0.001   24.331   24.914
 ot_diis_step                       117 11.6    0.008    0.008   24.559   24.560
 qs_ot_p2m_diag                      83 11.4    0.079    0.091   22.537   22.582
 init_scf_loop                       11  6.9    0.000    0.000   20.265   20.266
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   19.668   19.668
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   19.466   19.619
 multiply_cannon_metrocomm3       60168 15.6    0.118    0.121   15.976   18.401
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.696   16.735
 cp_fm_diag_elpa_base                83 14.4   16.629   16.669   16.692   16.732
 prepare_preconditioner              11  7.9    0.000    0.000   15.714   15.751
 make_preconditioner                 11  8.9    0.000    0.000   15.714   15.751
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.953   15.154
 make_m2s                          5014 13.6    0.105    0.115   13.741   14.102
 sum_up_and_integrate               128 10.3    0.002    0.004   13.962   13.978
 make_images                       5014 14.6    0.398    0.418   13.557   13.922
 integrate_v_rspace                 128 11.3    0.003    0.004   13.904   13.921
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.117   13.235
 calculate_rho_elec                 128  8.7    0.045    0.064   13.116   13.234
 init_scf_run                        11  5.9    0.000    0.001   12.530   12.531
 scf_env_initial_rho_setup           11  6.9    0.061    0.136   12.530   12.531
 dbcsr_mm_accdrv_process         124484 16.2    4.727    4.863    9.352    9.877
 mp_sum_l                          7950 12.9    8.778    9.824    8.778    9.824
 wfi_extrapolate                     11  7.9    0.001    0.001    9.054    9.054
 cp_fm_cholesky_invert               11 10.9    9.010    9.017    9.010    9.017
 calculate_dm_sparse                128  9.5    0.001    0.001    8.497    8.608
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.209    8.305
 multiply_cannon_metrocomm1       60168 15.6    0.094    0.100    6.306    8.285
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.097    8.247
 pw_transfer                       1547 11.6    0.073    0.093    7.606    7.790
 make_images_data                  5014 15.6    0.068    0.073    6.767    7.616
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    7.405    7.584
 grid_integrate_task_list           128 12.3    7.064    7.434    7.064    7.434
 density_rs2pw                      128  9.7    0.006    0.006    6.747    7.342
 hybrid_alltoall_any               5200 16.5    0.293    2.271    5.929    7.187
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.783    6.795
 fft_wrap_pw1pw2_140                523 13.2    0.856    0.896    6.529    6.697
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.744    5.828
 fft3d_ps                          1291 14.7    2.193    2.846    5.415    5.751
 mp_alltoall_d11v                  2415 14.1    4.308    5.594    4.308    5.594
 grid_collocate_task_list           128  9.7    4.843    5.205    4.843    5.205
 cp_fm_cholesky_decompose            22 10.9    4.538    4.553    4.538    4.553
 potential_pw2rs                    128 12.3    0.009    0.010    4.459    4.479
 mp_sum_d                          4467 12.1    3.495    4.211    3.495    4.211
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.425000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.636364, yerr=4.995866
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             841.076736E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58214.
 MP_Allreduce        11083                    960.
 MP_Sync                87
 MP_Alltoall          1969                4842752.
 MP_SendRecv         12032                  47072.
 MP_ISendRecv        12032                  47072.
 MP_Wait             25916
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.035  189.408  189.410
 qs_mol_dyn_low                       1  2.0    0.003    0.003  189.007  189.022
 qs_forces                           11  3.9    0.005    0.011  188.921  188.922
 qs_energies                         11  4.9    0.002    0.003  182.170  182.181
 scf_env_do_scf                      11  5.9    0.001    0.001  165.950  165.960
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  133.294  133.296
 velocity_verlet                     10  3.0    0.001    0.002  118.716  118.718
 dbcsr_multiply_generic            2507 12.6    0.189    0.196   97.435   98.741
 qs_scf_new_mos                     117  7.6    0.001    0.001   94.885   95.509
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   94.884   95.508
 ot_scf_mini                        117  9.6    0.004    0.004   90.053   90.672
 multiply_cannon                   2507 13.6    0.502    0.561   77.226   81.763
 multiply_cannon_loop              2507 14.6    1.570    1.638   73.865   76.427
 ot_mini                            117 10.6    0.001    0.001   50.227   50.841
 mp_waitall_1                    214728 16.6   24.186   39.457   24.186   39.457
 multiply_cannon_multrec          30084 15.6   20.887   25.727   31.526   36.634
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.202   32.971
 qs_ks_build_kohn_sham_matrix       128  9.3    0.018    0.025   32.201   32.971
 init_scf_loop                       11  6.9    0.000    0.000   32.566   32.567
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.958   29.653
 multiply_cannon_metrocomm3       30084 15.6    0.100    0.106   15.706   29.225
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.073   28.664
 prepare_preconditioner              11  7.9    0.000    0.000   28.260   28.336
 make_preconditioner                 11  8.9    0.000    0.002   28.260   28.336
 make_full_inverse_cholesky          11  9.9    0.000    0.000   26.944   27.456
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.227   23.341
 apply_single                       128 13.6    0.001    0.001   22.227   23.340
 qs_ot_get_p                        128 10.4    0.001    0.002   21.804   22.545
 ot_diis_step                       117 11.6    0.015    0.015   21.980   21.982
 multiply_cannon_sync_h2d         30084 15.6   17.954   20.658   17.954   20.658
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   16.863   16.896
 cp_fm_cholesky_invert               11 10.9   16.475   16.488   16.475   16.488
 make_m2s                          5014 13.6    0.086    0.093   14.270   15.942
 make_images                       5014 14.6    1.168    1.379   14.054   15.721
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   15.639   15.640
 sum_up_and_integrate               128 10.3    0.003    0.005   13.914   13.946
 integrate_v_rspace                 128 11.3    0.003    0.005   13.853   13.889
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.308   13.346
 calculate_rho_elec                 128  8.7    0.087    0.103   13.307   13.346
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   12.440   12.473
 cp_fm_diag_elpa_base                83 14.4   12.186   12.274   12.435   12.462
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003   11.135   11.575
 init_scf_run                        11  5.9    0.000    0.001   11.423   11.424
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   11.423   11.424
 multiply_cannon_metrocomm4       27577 15.6    0.101    0.115    3.897   11.304
 mp_irecv_dv                      69486 16.3    3.694   10.898    3.694   10.898
 dbcsr_mm_accdrv_process          62242 16.2    5.472    6.344   10.083   10.659
 make_images_data                  5014 15.6    0.068    0.078    8.496   10.441
 hybrid_alltoall_any               5200 16.5    0.349    1.535    7.290    9.915
 pw_transfer                       1547 11.6    0.084    0.098    8.531    8.593
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.308    8.370
 wfi_extrapolate                     11  7.9    0.001    0.001    8.327    8.327
 density_rs2pw                      128  9.7    0.006    0.006    7.020    7.638
 grid_integrate_task_list           128 12.3    7.178    7.467    7.178    7.467
 fft_wrap_pw1pw2_140                523 13.2    0.934    0.960    7.372    7.433
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.250    7.045
 cp_fm_cholesky_decompose            22 10.9    6.852    6.935    6.852    6.935
 calculate_dm_sparse                128  9.5    0.001    0.001    6.489    6.644
 mp_sum_l                          7950 12.9    4.137    6.286    4.137    6.286
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.077    6.086
 fft3d_ps                          1291 14.7    2.826    3.020    5.866    5.933
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.422    5.491
 grid_collocate_task_list           128  9.7    5.006    5.413    5.006    5.413
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.201    5.397
 mp_allgather_i34                  2507 14.6    1.889    5.146    1.889    5.146
 mp_alltoall_d11v                  2415 14.1    4.112    4.987    4.112    4.987
 potential_pw2rs                    128 12.3    0.015    0.018    4.432    4.451
 mp_sum_d                          4472 12.1    2.669    4.112    2.669    4.112
 dbcsr_complete_redistribute        395 12.7    0.762    0.888    3.148    3.999
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.410000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=800.363636, yerr=2.346089
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             941.379584E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531265168
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58208.
 MP_Allreduce        11082                    999.
 MP_Sync                87
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.107  174.041  174.091
 qs_mol_dyn_low                       1  2.0    0.003    0.004  173.546  173.611
 qs_forces                           11  3.9    0.006    0.016  173.436  173.442
 qs_energies                         11  4.9    0.003    0.010  166.924  166.939
 scf_env_do_scf                      11  5.9    0.001    0.006  151.475  151.476
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.010  116.926  116.927
 velocity_verlet                     10  3.0    0.001    0.002  111.423  111.425
 dbcsr_multiply_generic            2507 12.6    0.185    0.188   81.827   82.926
 qs_scf_new_mos                     117  7.6    0.001    0.001   79.989   80.277
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   79.988   80.277
 ot_scf_mini                        117  9.6    0.004    0.005   75.736   76.123
 multiply_cannon                   2507 13.6    0.508    0.527   62.130   66.729
 multiply_cannon_loop              2507 14.6    1.135    1.203   59.030   61.656
 ot_mini                            117 10.6    0.001    0.001   42.478   42.864
 init_scf_loop                       11  6.9    0.001    0.010   34.445   34.446
 mp_waitall_1                    170520 16.6   24.344   33.526   24.344   33.526
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.085   30.567
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.023   30.084   30.567
 prepare_preconditioner              11  7.9    0.000    0.000   30.454   30.510
 make_preconditioner                 11  8.9    0.000    0.002   30.454   30.510
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.152   29.512
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.120   27.555
 multiply_cannon_multrec          20056 15.6   13.127   16.343   22.488   25.720
 multiply_cannon_metrocomm3       20056 15.6    0.062    0.066   15.038   24.432
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.951   23.330
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.598   20.567
 apply_single                       128 13.6    0.001    0.001   19.597   20.567
 ot_diis_step                       117 11.6    0.018    0.018   19.417   19.417
 qs_ot_get_p                        128 10.4    0.002    0.003   18.624   19.126
 make_m2s                          5014 13.6    0.078    0.082   14.654   15.987
 make_images                       5014 14.6    1.154    1.243   14.418   15.749
 multiply_cannon_sync_h2d         20056 15.6   13.666   15.576   13.666   15.576
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   14.319   14.327
 cp_fm_cholesky_invert               11 10.9   14.143   14.152   14.143   14.152
 sum_up_and_integrate               128 10.3    0.002    0.004   13.850   13.878
 integrate_v_rspace                 128 11.3    0.003    0.005   13.791   13.820
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.507   13.548
 calculate_rho_elec                 128  8.7    0.129    0.143   13.507   13.548
 cp_dbcsr_syevd                      83 12.4    0.005    0.007   13.271   13.272
 make_images_data                  5014 15.6    0.066    0.075    8.762   10.564
 init_scf_run                        11  5.9    0.000    0.001   10.400   10.400
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.400   10.400
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   10.125   10.146
 cp_fm_diag_elpa_base                83 14.4    9.719    9.884   10.121   10.142
 hybrid_alltoall_any               5200 16.5    0.448    2.018    7.653    9.403
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.071    9.344
 multiply_cannon_metrocomm4       17549 15.6    0.066    0.075    3.449    9.220
 dbcsr_mm_accdrv_process          41502 16.2    5.596    5.939    8.821    8.975
 mp_irecv_dv                      50230 16.2    3.318    8.962    3.318    8.962
 pw_transfer                       1547 11.6    0.084    0.101    8.763    8.864
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.540    8.646
 grid_integrate_task_list           128 12.3    7.341    7.759    7.341    7.759
 fft_wrap_pw1pw2_140                523 13.2    1.066    1.101    7.603    7.718
 wfi_extrapolate                     11  7.9    0.001    0.001    7.410    7.410
 density_rs2pw                      128  9.7    0.005    0.006    6.868    7.238
 cp_fm_upper_to_full                105 14.8    5.744    7.233    5.744    7.233
 cp_fm_cholesky_decompose            22 10.9    7.200    7.230    7.200    7.230
 dbcsr_complete_redistribute        395 12.7    1.161    1.187    4.455    6.213
 calculate_dm_sparse                128  9.5    0.001    0.001    5.845    5.968
 fft3d_ps                          1291 14.7    2.820    3.051    5.850    5.953
 grid_collocate_task_list           128  9.7    5.161    5.528    5.161    5.528
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.425    5.430
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.630    5.307
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.324    5.076
 mp_sum_l                          7950 12.9    3.211    4.862    3.211    4.862
 mp_allgather_i34                  2507 14.6    1.604    4.826    1.604    4.826
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.549    4.684
 mp_alltoall_d11v                  2415 14.1    4.161    4.573    4.161    4.573
 potential_pw2rs                    128 12.3    0.020    0.022    4.313    4.322
 transfer_fm_to_dbcsr                11  9.9    0.020    0.024    2.282    3.985
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.915    3.937
 mp_alltoall_i22                    716 14.1    1.914    3.805    1.914    3.805
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.743    3.749
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.464    3.511
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=174.091000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=892.090909, yerr=9.346410
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430456039424       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1962800054272       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986255912960       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992003932160       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753958699008       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613072052224       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239176077312       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239176077312       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911132921856       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.233020E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.387242E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806383904       0.0%      0.0%    100.0%
 number of processed stacks               6026880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1129.3
 marketing flops                   145.651870E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.154060E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1153224
 MPI messages size (bytes):
  total size                         2.039489E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.768511E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              322096              36390305792
    131072 < size <=  4194304              721976             792118951936
   4194304 < size <= 16777216               70800             669922227920
  16777216 < size                           30960             541065216000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  57626.
 MP_Allreduce        11184                   1079.
 MP_Sync                88
 MP_Alltoall          1724               12509575.
 MP_SendRecv          5934                  75008.
 MP_ISendRecv         5934                  75008.
 MP_Wait             22612
 MP_ISend            15064                 244788.
 MP_IRecv            15064                 244788.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.031  188.896  188.897
 qs_mol_dyn_low                       1  2.0    0.003    0.003  188.544  188.559
 qs_forces                           11  3.9    0.004    0.004  188.433  188.444
 qs_energies                         11  4.9    0.002    0.003  181.359  181.368
 scf_env_do_scf                      11  5.9    0.001    0.001  164.723  164.732
 velocity_verlet                     10  3.0    0.001    0.002  125.280  125.283
 scf_env_do_scf_inner_loop          118  6.6    0.005    0.008  118.445  118.448
 qs_scf_new_mos                     118  7.6    0.001    0.001   81.750   82.041
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   81.750   82.040
 dbcsr_multiply_generic            2529 12.6    0.195    0.199   81.106   81.981
 ot_scf_mini                        118  9.6    0.003    0.003   77.135   77.450
 multiply_cannon                   2529 13.6    0.557    0.604   56.082   60.260
 multiply_cannon_loop              2529 14.6    1.851    1.937   52.451   54.326
 init_scf_loop                       11  6.9    0.000    0.000   46.157   46.164
 ot_mini                            118 10.6    0.001    0.001   43.356   43.654
 prepare_preconditioner              11  7.9    0.000    0.000   41.906   41.939
 make_preconditioner                 11  8.9    0.000    0.001   41.906   41.939
 make_full_inverse_cholesky          11  9.9    0.011    0.020   35.435   40.491
 multiply_cannon_multrec          30348 15.6   13.846   19.058   26.844   31.719
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.512   29.821
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.023   29.512   29.821
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.656   26.929
 mp_waitall_1                    149172 16.7   17.108   25.944   17.108   25.944
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.622   23.933
 make_m2s                          5058 13.6    0.093    0.097   20.499   21.488
 make_images                       5058 14.6    1.962    2.293   20.186   21.173
 qs_ot_get_p                        129 10.4    0.068    0.140   19.972   20.320
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   19.070   19.668
 apply_single                       129 13.6    0.001    0.001   19.069   19.668
 ot_diis_step                       118 11.6    0.018    0.019   19.599   19.601
 cp_fm_upper_to_full                106 14.8   11.517   16.986   11.517   16.986
 cp_fm_cholesky_invert               11 10.9   15.828   15.836   15.828   15.836
 qs_ot_p2m_diag                      84 11.4    0.346    0.394   15.519   15.574
 multiply_cannon_metrocomm3       30348 15.6    0.049    0.052    6.220   14.910
 sum_up_and_integrate               129 10.3    0.002    0.003   14.093   14.120
 cp_dbcsr_syevd                      84 12.4    0.005    0.006   14.095   14.096
 integrate_v_rspace                 129 11.3    0.003    0.004   14.033   14.062
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.926   13.973
 calculate_rho_elec                 129  8.7    0.171    0.186   13.925   13.972
 dbcsr_mm_accdrv_process          62780 16.2    8.504    9.225   12.568   13.124
 dbcsr_complete_redistribute        397 12.7    1.483    1.600    9.190   13.053
 make_images_data                  5058 15.6    0.068    0.074   10.972   12.659
 multiply_cannon_sync_h2d         30348 15.6   10.619   11.603   10.619   11.603
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002    7.830   11.601
 hybrid_alltoall_any               5245 16.5    0.525    2.093    9.765   11.358
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   10.837   10.856
 cp_fm_diag_elpa_base                84 14.4    9.868   10.199   10.830   10.848
 init_scf_run                        11  5.9    0.000    0.001   10.722   10.723
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.722   10.723
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.995   10.219
 transfer_fm_to_dbcsr                11  9.9    0.001    0.005    6.448   10.116
 mp_alltoall_i22                    720 14.1    5.650    9.563    5.650    9.563
 pw_transfer                       1559 11.6    0.086    0.102    9.286    9.353
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.012    9.058    9.131
 fft_wrap_pw1pw2_140                527 13.2    1.261    1.296    8.049    8.135
 grid_integrate_task_list           129 12.3    7.606    8.003    7.606    8.003
 wfi_extrapolate                     11  7.9    0.001    0.001    7.661    7.661
 cp_fm_cholesky_decompose            22 10.9    7.399    7.514    7.399    7.514
 density_rs2pw                      129  9.7    0.005    0.006    6.911    7.197
 multiply_cannon_metrocomm4       25290 15.6    0.082    0.090    2.752    6.608
 calculate_dm_sparse                129  9.5    0.001    0.001    6.298    6.404
 mp_irecv_dv                      76751 16.2    2.597    6.338    2.597    6.338
 fft3d_ps                          1301 14.7    3.016    3.078    6.079    6.118
 grid_collocate_task_list           129  9.7    5.317    5.692    5.317    5.692
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.436    5.494
 mp_alltoall_d11v                  2429 14.1    5.014    5.360    5.014    5.360
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.500    4.593
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.341    4.430
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    4.415    4.416
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.287    4.346
 potential_pw2rs                    129 12.3    0.023    0.023    4.293    4.304
 mp_allgather_i34                  2529 14.6    1.704    3.964    1.704    3.964
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=188.897000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1086.363636, yerr=19.868992
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430458527744       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613083000832       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228655E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.909858E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806314816       0.0%      0.0%    100.0%
 number of processed stacks               1976192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3444.2
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               1.543221E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242592
 MPI messages size (bytes):
  total size                         1.341705E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.530704E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              114816              60196651008
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726591807936
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9003                     51.
 MP_Alltoall          9708                 795382.
 MP_ISend            40388                2101966.
 MP_IRecv            40388                2101070.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4030                  57807.
 MP_Allreduce        11152                   1164.
 MP_Sync                87
 MP_Alltoall          1724               18848449.
 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    0.014    0.033  170.616  170.617
 qs_mol_dyn_low                       1  2.0    0.003    0.003  170.233  170.247
 qs_forces                           11  3.9    0.004    0.004  170.107  170.114
 qs_energies                         11  4.9    0.002    0.002  162.719  162.727
 scf_env_do_scf                      11  5.9    0.001    0.001  145.616  145.625
 velocity_verlet                     10  3.0    0.002    0.002  111.783  111.789
 scf_env_do_scf_inner_loop          118  6.6    0.005    0.010  110.204  110.205
 dbcsr_multiply_generic            2527 12.6    0.186    0.194   72.697   73.185
 qs_scf_new_mos                     118  7.6    0.001    0.001   72.783   72.884
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   72.783   72.883
 ot_scf_mini                        118  9.6    0.004    0.004   68.322   68.410
 multiply_cannon                   2527 13.6    0.563    0.580   54.031   57.114
 multiply_cannon_loop              2527 14.6    0.817    0.859   50.861   51.938
 ot_mini                            118 10.6    0.001    0.001   38.128   38.223
 init_scf_loop                       11  6.9    0.000    0.000   35.265   35.268
 mp_waitall_1                    126780 16.7   25.002   31.621   25.002   31.621
 prepare_preconditioner              11  7.9    0.000    0.000   31.432   31.466
 make_preconditioner                 11  8.9    0.000    0.001   31.432   31.466
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.401   29.536
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.020   29.400   29.535
 make_full_inverse_cholesky          11  9.9    0.014    0.028   29.278   29.532
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.840   26.965
 multiply_cannon_multrec          10108 15.6   10.394   16.239   18.050   22.427
 qs_ot_get_derivative               118 11.6    0.002    0.002   20.703   20.787
 multiply_cannon_metrocomm3       10108 15.6    0.025    0.026   12.997   20.444
 cp_fm_cholesky_invert               11 10.9   17.954   17.961   17.954   17.961
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   17.479   17.646
 apply_single                       129 13.6    0.001    0.001   17.479   17.646
 qs_ot_get_p                        129 10.4    0.003    0.003   17.388   17.504
 ot_diis_step                       118 11.6    0.020    0.021   17.351   17.351
 make_m2s                          5054 13.6    0.065    0.070   14.750   15.753
 make_images                       5054 14.6    2.182    2.595   14.439   15.437
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.320   14.349
 calculate_rho_elec                 129  8.7    0.255    0.267   14.320   14.348
 sum_up_and_integrate               129 10.3    0.002    0.002   14.293   14.336
 integrate_v_rspace                 129 11.3    0.004    0.004   14.232   14.276
 qs_ot_p2m_diag                      83 11.4    0.495    0.501   13.563   13.578
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   12.397   12.398
 multiply_cannon_sync_h2d         10108 15.6   10.805   11.300   10.805   11.300
 init_scf_run                        11  5.9    0.000    0.001   10.306   10.307
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.306   10.306
 pw_transfer                       1559 11.6    0.085    0.094    9.962   10.000
 make_images_data                  5054 15.6    0.057    0.067    8.453    9.887
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.010    9.736    9.782
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.498    9.509
 cp_fm_diag_elpa_base                83 14.4    9.260    9.343    9.492    9.503
 hybrid_alltoall_any               5240 16.5    0.847    3.803    8.306    9.478
 fft_wrap_pw1pw2_140                527 13.2    1.684    1.726    8.632    8.678
 grid_integrate_task_list           129 12.3    7.842    8.166    7.842    8.166
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.072    8.137
 dbcsr_mm_accdrv_process          20926 16.1    3.351    4.419    7.303    8.022
 cp_fm_cholesky_decompose            22 10.9    7.764    7.869    7.764    7.869
 multiply_cannon_metrocomm1       10108 15.6    0.031    0.032    4.331    7.556
 wfi_extrapolate                     11  7.9    0.001    0.001    7.313    7.313
 density_rs2pw                      129  9.7    0.005    0.005    6.994    7.183
 calculate_dm_sparse                129  9.5    0.001    0.001    6.124    6.205
 fft3d_ps                          1301 14.7    3.164    3.265    6.160    6.202
 multiply_cannon_metrocomm4        7581 15.6    0.027    0.030    1.885    5.890
 grid_collocate_task_list           129  9.7    5.608    5.830    5.608    5.830
 mp_irecv_dv                      29086 15.9    1.843    5.792    1.843    5.792
 dbcsr_complete_redistribute        395 12.7    2.091    2.168    5.253    5.617
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    5.227    5.229
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.095    5.123
 mp_alltoall_d11v                  2423 14.1    4.657    5.046    4.657    5.046
 mp_allgather_i34                  2527 14.6    1.353    4.670    1.353    4.670
 potential_pw2rs                    129 12.3    0.026    0.027    4.398    4.406
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.018    4.071
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.586    3.874
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    3.689    3.774
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.402    3.716
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.665    3.712
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.444    3.522
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.466    3.476
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.617000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1446.636364, yerr=25.909888
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963542011904       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019182452736       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019182452736       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796564E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606412E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499488       0.0%      0.0%    100.0%
 number of processed stacks               1947808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3442.6
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               3.177107E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   99400
 MPI messages size (bytes):
  total size                         1.127422E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.342272E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                  44                  2883584
    131072 < size <=  4194304               44768              34745614336
   4194304 < size <= 16777216               43984             376564613120
  16777216 < size                           10032             716108490000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3989                  59322.
 MP_Allreduce        11050                   1505.
 MP_Sync                86
 MP_Alltoall          1700               36954339.
 MP_SendRecv          1778                 218624.
 MP_ISendRecv         1778                 218624.
 MP_Wait              9728
 MP_ISend             6360                1080477.
 MP_IRecv             6360                1080477.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.020    0.038  286.851  286.852
 qs_mol_dyn_low                       1  2.0    0.003    0.003  286.332  286.346
 qs_forces                           11  3.9    0.005    0.005  286.230  286.235
 qs_energies                         11  4.9    0.002    0.003  277.361  277.368
 scf_env_do_scf                      11  5.9    0.001    0.001  254.792  254.803
 velocity_verlet                     10  3.0    0.002    0.002  207.458  207.466
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.009  131.931  131.933
 init_scf_loop                       11  6.9    0.000    0.000  122.586  122.588
 prepare_preconditioner              11  7.9    0.000    0.000  117.724  117.747
 make_preconditioner                 11  8.9    0.028    0.054  117.724  117.747
 make_full_inverse_cholesky          11  9.9    0.038    0.039   94.380  114.845
 qs_scf_new_mos                     116  7.6    0.001    0.001   87.649   87.690
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   87.649   87.689
 ot_scf_mini                        116  9.6    0.004    0.004   82.843   82.851
 dbcsr_multiply_generic            2485 12.5    0.215    0.225   80.782   81.198
 cp_fm_upper_to_full                104 14.8   52.327   74.587   52.327   74.587
 multiply_cannon                   2485 13.5    0.675    0.727   58.139   59.727
 multiply_cannon_loop              2485 14.5    1.019    1.037   54.172   55.367
 ot_mini                            116 10.6    0.001    0.001   43.269   43.279
 dbcsr_complete_redistribute        393 12.7    3.977    4.052   29.279   42.144
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   25.790   38.625
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   23.274   35.904
 rebuild_ks_matrix                  127  8.3    0.001    0.001   34.397   34.411
 qs_ks_build_kohn_sham_matrix       127  9.3    0.020    0.034   34.396   34.410
 mp_alltoall_i22                    712 14.1   21.035   33.985   21.035   33.985
 cp_fm_cholesky_invert               11 10.9   32.996   33.002   32.996   33.002
 qs_ks_update_qs_env                127  7.6    0.001    0.001   31.875   31.900
 mp_waitall_1                    102768 16.8   27.398   31.864   27.398   31.864
 qs_ot_get_p                        127 10.4    0.002    0.002   24.596   24.638
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.168   24.176
 qs_ot_p2m_diag                      82 11.4    0.868    0.874   20.630   20.658
 make_m2s                          4970 13.5    0.073    0.078   18.207   19.681
 multiply_cannon_metrocomm3        9940 15.5    0.025    0.025   18.496   19.619
 make_images                       4970 14.5    3.035    3.231   17.728   19.202
 ot_diis_step                       116 11.6    0.022    0.022   19.077   19.077
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   18.874   18.875
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   18.427   18.508
 apply_single                       127 13.6    0.001    0.001   18.427   18.507
 multiply_cannon_multrec           9940 15.5   10.203   12.056   17.931   18.003
 qs_rho_update_rho_low              127  7.7    0.001    0.001   17.116   17.124
 calculate_rho_elec                 127  8.7    0.475    0.475   17.115   17.124
 sum_up_and_integrate               127 10.3    0.002    0.002   16.262   16.350
 integrate_v_rspace                 127 11.3    0.005    0.005   16.200   16.288
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   15.780   15.780
 cp_fm_diag_elpa_base                82 14.4   11.450   13.036   15.776   15.776
 multiply_cannon_sync_h2d          9940 15.5   14.219   14.242   14.219   14.242
 pw_transfer                       1535 11.6    0.094    0.096   12.975   12.984
 hybrid_alltoall_any               5155 16.4    1.303    3.021   10.511   12.797
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011   12.739   12.747
 make_images_data                  4970 15.5    0.065    0.072   10.232   12.368
 init_scf_run                        11  5.9    0.000    0.001   12.208   12.209
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.208   12.209
 fft_wrap_pw1pw2_140                519 13.2    3.194    3.233   11.365   11.373
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.490    9.495
 dbcsr_mm_accdrv_process          20590 16.0    4.183    5.944    7.480    9.289
 wfi_extrapolate                     11  7.9    0.001    0.001    9.108    9.108
 cp_fm_cholesky_decompose            22 10.9    8.820    8.833    8.820    8.833
 grid_integrate_task_list           127 12.3    8.492    8.689    8.492    8.689
 density_rs2pw                      127  9.7    0.005    0.005    8.217    8.271
 qs_energies_init_hamiltonians       11  5.9    0.003    0.005    8.191    8.192
 fft3d_ps                          1281 14.7    3.951    3.961    7.242    7.288
 mp_alltoall_d11v                  2401 14.1    6.868    6.982    6.868    6.982
 calculate_dm_sparse                127  9.5    0.001    0.001    6.678    6.735
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.418    6.470
 grid_collocate_task_list           127  9.7    6.364    6.452    6.364    6.452
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.105    6.187
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=286.852000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2891.181818, yerr=151.994508
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/21/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.766000E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                419739       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   22952.9
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               1.260962E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255646.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.030   84.611   84.612
 qs_energies                          1  2.0    0.000    0.000   84.166   84.173
 ls_scf                               1  3.0    0.000    0.000   83.273   83.279
 dbcsr_multiply_generic             111  6.7    0.015    0.015   72.356   72.545
 multiply_cannon                    111  7.7    0.017    0.020   55.776   57.182
 multiply_cannon_loop               111  8.7    0.229    0.242   52.406   53.957
 ls_scf_main                          1  4.0    0.000    0.000   52.135   52.147
 density_matrix_trs4                  2  5.0    0.002    0.003   46.642   46.731
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.103   28.104
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   26.982   27.042
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   24.908   24.925
 mp_waitall_1                     11031 10.9   22.448   24.834   22.448   24.834
 multiply_cannon_multrec           2664  9.7    8.130    8.875   15.565   17.258
 multiply_cannon_sync_h2d          2664  9.7   13.407   15.307   13.407   15.307
 make_m2s                           222  7.7    0.009    0.012   12.994   13.524
 make_images                        222  8.7    0.098    0.108   12.971   13.504
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.737   12.120
 make_images_data                   222  9.7    0.004    0.005    7.570    8.160
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.010    5.477    8.136
 dbcsr_mm_accdrv_process           4760 10.4    0.585    0.690    7.054    8.037
 hybrid_alltoall_any                227 10.6    0.216    1.811    6.495    7.641
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.271    7.156    6.271    7.156
 calculate_norms                   4752  9.8    5.504    6.145    5.504    6.145
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.013    5.115
 mp_sum_l                           887  5.1    3.045    4.169    3.045    4.169
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.014    2.062    3.695
 mp_irecv_dv                       6231 10.9    2.046    3.666    2.046    3.666
 make_images_sizes                  222  9.7    0.000    0.000    0.707    3.395
 mp_alltoall_i44                    222 10.7    0.706    3.395    0.706    3.395
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.290    3.294
 arnoldi_extremal                     4  6.8    0.000    0.000    3.232    3.262
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.232    3.262
 build_subspace                      16  8.4    0.009    0.012    3.143    3.145
 ls_scf_post                          1  4.0    0.000    0.000    3.034    3.041
 ls_scf_store_result                  1  5.0    0.000    0.000    2.860    2.896
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.363    2.770
 dbcsr_merge_single_wm              555 10.7    0.453    0.583    2.355    2.763
 make_images_pack                   222  9.7    2.208    2.628    2.210    2.629
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.014    2.310    2.554
 dbcsr_sort_data                    658 11.4    2.158    2.509    2.158    2.509
 dbcsr_matrix_vector_mult_local     304 10.0    2.071    2.465    2.073    2.467
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.274    2.380
 buffer_matrices_ensure_size        222  8.7    1.739    2.035    1.739    2.035
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.755    1.756
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.745    1.747
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.745    1.747
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.612000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1132.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/22/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.588524E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                368848       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   26119.8
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.146943E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.042   89.326   89.328
 qs_energies                          1  2.0    0.000    0.000   88.877   88.882
 ls_scf                               1  3.0    0.000    0.002   87.544   87.548
 dbcsr_multiply_generic             111  6.7    0.015    0.016   73.773   74.043
 multiply_cannon                    111  7.7    0.027    0.041   52.633   56.652
 ls_scf_main                          1  4.0    0.000    0.002   54.229   54.233
 multiply_cannon_loop               111  8.7    0.135    0.147   49.804   52.536
 density_matrix_trs4                  2  5.0    0.002    0.003   48.626   48.810
 ls_scf_init_scf                      1  4.0    0.000    0.001   29.665   29.667
 mp_waitall_1                      9105 10.9   20.540   28.717   20.540   28.717
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.463   28.555
 multiply_cannon_multrec           1332  9.7   13.316   17.276   22.669   27.752
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.005   26.124   26.135
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.384   20.004
 make_m2s                           222  7.7    0.006    0.007   14.897   15.484
 make_images                        222  8.7    1.370    1.694   14.866   15.455
 dbcsr_mm_accdrv_process           4041 10.4    0.345    0.522    8.947   10.515
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.466    9.988    8.466    9.988
 make_images_data                   222  9.7    0.004    0.005    8.647    9.574
 hybrid_alltoall_any                227 10.6    0.541    2.543    8.027    9.387
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.171    7.798
 mp_irecv_dv                       3311 11.0    3.150    7.733    3.150    7.733
 mp_sum_l                           887  5.1    4.767    7.351    4.767    7.351
 calculate_norms                   2376  9.8    6.052    6.813    6.052    6.813
 multiply_cannon_sync_h2d          1332  9.7    4.884    6.106    4.884    6.106
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.617    5.975
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.821    5.014
 arnoldi_extremal                     4  6.8    0.000    0.000    4.616    4.634
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.616    4.634
 build_subspace                      16  8.4    0.014    0.021    4.364    4.368
 ls_scf_post                          1  4.0    0.000    0.001    3.649    3.655
 ls_scf_store_result                  1  5.0    0.000    0.000    3.362    3.476
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.023    3.120    3.355
 dbcsr_matrix_vector_mult_local     304 10.0    2.739    3.222    2.741    3.224
 mp_allgather_i34                   111  8.7    0.815    3.003    0.815    3.003
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.155    2.904
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.595    2.679
 dbcsr_data_new                    4174 10.1    2.119    2.405    2.119    2.405
 make_images_pack                   222  9.7    1.817    2.127    1.820    2.130
 dbcsr_sort_data                    436 11.2    1.825    2.034    1.825    2.034
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.857    1.859
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.844    1.846
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.007    1.844    1.846
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.328000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1761.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/23/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                      8.404608E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                353133       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   27282.1
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               2.920686E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265448.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.044   91.923   91.925
 qs_energies                          1  2.0    0.000    0.000   91.399   91.403
 ls_scf                               1  3.0    0.000    0.000   89.980   89.984
 dbcsr_multiply_generic             111  6.7    0.015    0.016   74.609   74.957
 ls_scf_main                          1  4.0    0.000    0.000   56.009   56.013
 multiply_cannon                    111  7.7    0.035    0.073   51.834   55.708
 multiply_cannon_loop               111  8.7    0.116    0.129   49.100   53.292
 density_matrix_trs4                  2  5.0    0.002    0.003   50.098   50.262
 mp_waitall_1                      7281 11.0   23.247   33.152   23.247   33.152
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.252   30.255
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.023   29.136
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.681   26.694
 multiply_cannon_multrec            888  9.7   12.623   15.113   21.275   24.511
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.820   22.665
 make_m2s                           222  7.7    0.006    0.007   16.187   16.939
 make_images                        222  8.7    1.583    1.890   16.149   16.899
 make_images_data                   222  9.7    0.004    0.005    9.447   10.506
 hybrid_alltoall_any                227 10.6    0.640    2.945    9.030   10.240
 dbcsr_mm_accdrv_process           3754 10.4    0.299    0.491    8.170    9.382
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.734    8.892    7.734    8.892
 mp_sum_l                           887  5.1    4.891    8.189    4.891    8.189
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.472    7.439
 mp_irecv_dv                       2335 11.1    2.456    7.381    2.456    7.381
 multiply_cannon_sync_h2d           888  9.7    6.100    7.006    6.100    7.006
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.622    6.839
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.769    6.465
 arnoldi_extremal                     4  6.8    0.000    0.000    5.087    5.103
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.087    5.103
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.754    4.994
 calculate_norms                   1584  9.8    4.338    4.804    4.338    4.804
 build_subspace                      16  8.4    0.014    0.020    4.786    4.795
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.435    3.759
 ls_scf_post                          1  4.0    0.000    0.000    3.719    3.724
 mp_allgather_i34                   111  8.7    0.846    3.666    0.846    3.666
 dbcsr_matrix_vector_mult_local     304 10.0    3.021    3.593    3.023    3.595
 ls_scf_store_result                  1  5.0    0.000    0.000    3.442    3.543
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.870    2.983
 dbcsr_data_new                    4116  9.9    2.105    2.463    2.105    2.463
 dbcsr_sort_data                    325 11.1    1.869    2.142    1.869    2.142
 make_images_sizes                  222  9.7    0.000    0.000    0.917    2.119
 mp_alltoall_i44                    222 10.7    0.917    2.119    0.917    2.119
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.887    1.889
 make_images_pack                   222  9.7    1.623    1.885    1.626    1.888
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.869    1.871
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.869    1.871
 dbcsr_finalize                     304  7.8    0.026    0.032    1.607    1.856
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=91.925000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2254.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/24/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     10.747127E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                369794       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   26053.0
 marketing flops                     1.742116E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               3.385483E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.045   97.165   97.166
 qs_energies                          1  2.0    0.000    0.000   96.596   96.600
 ls_scf                               1  3.0    0.000    0.000   94.932   94.937
 dbcsr_multiply_generic             111  6.7    0.016    0.017   78.584   78.833
 ls_scf_main                          1  4.0    0.000    0.000   58.878   58.879
 multiply_cannon                    111  7.7    0.044    0.083   51.841   56.293
 density_matrix_trs4                  2  5.0    0.002    0.003   52.760   52.854
 multiply_cannon_loop               111  8.7    0.152    0.168   46.733   49.557
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.822   32.824
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.619   31.680
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   29.151   29.166
 mp_waitall_1                      6369 11.0   22.835   28.977   22.835   28.977
 multiply_cannon_multrec           1332  9.7   14.104   17.247   22.079   24.833
 make_m2s                           222  7.7    0.006    0.008   21.064   22.466
 make_images                        222  8.7    3.132    3.593   21.014   22.419
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.263   17.295
 make_images_data                   222  9.7    0.004    0.004   11.786   13.414
 hybrid_alltoall_any                227 10.6    0.796    3.746   11.100   12.942
 dbcsr_mm_accdrv_process           3641 10.4    0.294    0.481    7.607    9.150
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.166    8.646    7.166    8.646
 mp_sum_l                           887  5.1    4.091    7.613    4.091    7.613
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.081    6.121
 multiply_cannon_sync_h2d          1332  9.7    5.440    6.074    5.440    6.074
 mp_irecv_dv                       3229 10.9    2.057    6.055    2.057    6.055
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.206    6.053
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.614    5.851
 arnoldi_extremal                     4  6.8    0.000    0.000    5.322    5.336
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.322    5.336
 build_subspace                      16  8.4    0.014    0.021    4.985    4.992
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.525    4.706
 mp_allgather_i34                   111  8.7    2.234    4.597    2.234    4.597
 calculate_norms                   2376  9.8    4.157    4.518    4.157    4.518
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.022    3.598    3.926
 dbcsr_matrix_vector_mult_local     304 10.0    3.187    3.682    3.189    3.684
 dbcsr_sort_data                    658 11.4    3.064    3.338    3.064    3.338
 ls_scf_post                          1  4.0    0.000    0.000    3.232    3.236
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.807    3.139
 dbcsr_merge_single_wm              555 10.7    0.535    0.652    2.798    3.131
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.025    3.081
 ls_scf_store_result                  1  5.0    0.000    0.000    2.976    3.036
 dbcsr_data_release               10477 10.7    1.585    2.455    1.585    2.455
 dbcsr_finalize                     304  7.8    0.049    0.061    1.804    2.000
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.166000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2731.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/25/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     15.383312E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                336818       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28603.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               4.755042E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265536.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.038    0.058   92.225   92.228
 qs_energies                          1  2.0    0.000    0.000   91.456   91.461
 ls_scf                               1  3.0    0.000    0.000   89.506   89.511
 dbcsr_multiply_generic             111  6.7    0.017    0.018   71.005   71.197
 ls_scf_main                          1  4.0    0.000    0.000   56.600   56.601
 multiply_cannon                    111  7.7    0.096    0.129   52.819   55.957
 multiply_cannon_loop               111  8.7    0.087    0.092   50.238   51.359
 density_matrix_trs4                  2  5.0    0.002    0.003   49.584   49.650
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.463   29.464
 mp_waitall_1                      5436 11.0   24.546   28.954   24.546   28.954
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.210   28.240
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.117   26.124
 multiply_cannon_multrec            444  9.7   13.681   16.389   20.832   22.303
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.078   15.524
 make_m2s                           222  7.7    0.005    0.005   13.422   14.361
 make_images                        222  8.7    2.038    2.474   13.354   14.293
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    6.079   13.476
 make_images_data                   222  9.7    0.003    0.004    8.201    9.714
 hybrid_alltoall_any                227 10.6    0.800    3.797    8.159    9.426
 multiply_cannon_sync_h2d           444  9.7    6.749    8.138    6.749    8.138
 dbcsr_mm_accdrv_process           3003 10.4    0.363    0.409    6.845    7.966
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.482    7.570    6.482    7.570
 arnoldi_extremal                     4  6.8    0.000    0.000    5.860    5.866
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.859    5.866
 build_subspace                      16  8.4    0.015    0.020    5.470    5.479
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.487    4.672
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.022    4.206    4.394
 dbcsr_matrix_vector_mult_local     304 10.0    3.693    4.178    3.695    4.180
 mp_sum_l                           887  5.1    2.775    4.176    2.775    4.176
 calculate_norms                    792  9.8    3.607    3.682    3.607    3.682
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.544    3.611
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.537    3.606
 mp_allgather_i34                   111  8.7    1.159    3.601    1.159    3.601
 mp_irecv_dv                       1241 11.2    1.523    3.573    1.523    3.573
 ls_scf_post                          1  4.0    0.000    0.000    3.442    3.448
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.913    3.420
 ls_scf_store_result                  1  5.0    0.000    0.000    3.235    3.266
 make_images_sizes                  222  9.7    0.000    0.000    0.838    3.257
 mp_alltoall_i44                    222 10.7    0.838    3.257    0.838    3.257
 dbcsr_finalize                     304  7.8    0.062    0.077    2.200    2.306
 dbcsr_data_new                    4608  9.7    1.785    2.249    1.785    2.249
 dbcsr_merge_all                    275  8.9    0.477    0.524    2.058    2.147
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.037    2.037
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.005    2.006
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.002    2.005    2.005
 qs_energies_init_hamiltonians        1  3.0    0.001    0.003    1.934    1.934
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.228000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3735.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/26/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     30.358840E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                339931       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28341.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               8.791343E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284089.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.076    0.090  105.716  105.717
 qs_energies                          1  2.0    0.000    0.000  104.379  104.387
 ls_scf                               1  3.0    0.000    0.000  101.387  101.395
 dbcsr_multiply_generic             111  6.7    0.023    0.027   74.824   74.975
 ls_scf_main                          1  4.0    0.000    0.000   63.881   63.881
 density_matrix_trs4                  2  5.0    0.002    0.003   54.811   54.866
 multiply_cannon                    111  7.7    0.130    0.177   48.354   50.411
 multiply_cannon_loop               111  8.7    0.097    0.098   45.417   46.145
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.725   33.726
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.158   32.187
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   29.427   29.437
 mp_waitall_1                      4527 11.1   21.973   25.409   21.973   25.409
 make_m2s                           222  7.7    0.005    0.005   22.772   23.816
 make_images                        222  8.7    3.561    3.866   22.665   23.707
 multiply_cannon_multrec            444  9.7   17.805   18.467   22.498   23.174
 hybrid_alltoall_any                227 10.6    1.650    3.604   12.923   15.890
 make_images_data                   222  9.7    0.003    0.004   13.167   15.269
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.195   10.710
 multiply_cannon_sync_h2d           444  9.7    8.787    8.847    8.787    8.847
 arnoldi_extremal                     4  6.8    0.000    0.000    7.544    7.557
 arnoldi_normal_ev                    4  7.8    0.002    0.008    7.544    7.557
 build_subspace                      16  8.4    0.026    0.036    6.983    6.994
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.035    5.536    5.684
 dbcsr_matrix_vector_mult_local     304 10.0    5.049    5.373    5.052    5.376
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.182    5.267
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.902    5.131
 dbcsr_mm_accdrv_process           1814 10.4    0.267    0.362    4.503    4.641
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.166    4.298    4.166    4.298
 ls_scf_post                          1  4.0    0.000    0.000    3.781    3.790
 make_images_sizes                  222  9.7    0.000    0.000    1.487    3.651
 mp_alltoall_i44                    222 10.7    1.486    3.651    1.486    3.651
 ls_scf_store_result                  1  5.0    0.000    0.000    3.501    3.537
 mp_allgather_i34                   111  8.7    1.053    3.359    1.053    3.359
 calculate_norms                    792  9.8    3.235    3.292    3.235    3.292
 dbcsr_finalize                     304  7.8    0.082    0.089    3.071    3.164
 qs_energies_init_hamiltonians        1  3.0    0.001    0.004    2.961    2.961
 dbcsr_merge_all                    275  8.9    0.883    0.913    2.856    2.942
 dbcsr_complete_redistribute          5  7.6    1.431    1.471    2.744    2.855
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.385    2.503
 dbcsr_sort_data                    325 11.1    2.436    2.498    2.436    2.498
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.466    2.468
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.401    2.403
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.002    2.401    2.403
 dbcsr_data_new                    6591  9.6    1.828    2.286    1.828    2.286
 dbcsr_new_transposed                 4  7.5    0.241    0.251    2.271    2.281
 dbcsr_frobenius_norm                74  6.6    2.056    2.129    2.205    2.240
 dbcsr_add_d                        103  6.2    0.000    0.000    2.124    2.201
 dbcsr_add_anytype                  103  7.2    0.859    0.890    2.124    2.200
 dbcsr_data_release               12724 10.6    1.977    2.195    1.977    2.195
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.717000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6958.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/668feff676deb4b57bbee5867e9b22be8df45b0d_performance_tests/27/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32        7009386627072       0.0%      0.0%    100.0%
 flops     9 x     9 x    32        7335108845568       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        9866241589248       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        9884108906496       0.0%      0.0%    100.0%
 flops    22 x    22 x    32       13354440523776       0.0%      0.0%    100.0%
 flops    32 x    32 x     9       20607185977344       0.0%      0.0%    100.0%
 flops    32 x    32 x    22       25186560638976       0.0%      0.0%    100.0%
 flops     9 x    32 x    32       28458319085568       0.0%      0.0%    100.0%
 flops    22 x    32 x    32       34782389993472       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       42881542373376       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       55680402235392       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       55680402235392       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       72328573419520       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       383.054662E+12       0.0%      0.0%    100.0%
 flops max/rank                    733.641090E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                        26899403712       0.0%      0.0%    100.0%
 number of processed stacks             118860288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     226.3
 marketing flops                   780.439111E+12
 -------------------------------------------------------------------------------
 # multiplications                           1445
 max memory usage/rank             594.296832E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  78072.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588                4808143.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.046    0.155  245.248  245.253
 qs_mol_dyn_low                       1  2.0    0.004    0.014  244.022  244.110
 qs_forces                            5  3.8    0.008    0.055  243.920  243.935
 qs_energies                          5  4.8    0.004    0.047  240.744  240.775
 scf_env_do_scf                       5  5.8    0.000    0.002  226.135  226.137
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.006  197.750  197.751
 qs_scf_new_mos                     105  7.6    0.000    0.001  155.205  155.356
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  155.204  155.356
 ot_scf_mini                        105  9.6    0.003    0.008  145.371  145.518
 dbcsr_multiply_generic            1445 12.2    0.129    0.137  133.871  134.462
 multiply_cannon                   1445 13.2    0.274    0.285  114.370  116.511
 multiply_cannon_loop              1445 14.2    2.820    2.985  112.503  114.014
 velocity_verlet                      4  3.0    0.001    0.017  108.916  108.917
 ot_mini                            105 10.6    0.001    0.007   60.855   60.986
 qs_ot_get_p                        112 10.4    0.001    0.002   54.532   54.832
 multiply_cannon_multrec          69360 15.2   29.648   34.642   39.472   44.495
 qs_ot_p2m_diag                      40 11.0    0.020    0.030   43.187   43.313
 mp_waitall_1                    488190 16.1   35.329   42.064   35.329   42.064
 cp_dbcsr_syevd                      40 12.0    0.002    0.003   39.941   39.942
 qs_ot_get_derivative                55 11.6    0.001    0.002   38.980   39.103
 cp_fm_syevd                         40 13.0    0.000    0.001   34.516   34.665
 multiply_cannon_sync_h2d         69360 15.2   29.229   33.326   29.229   33.326
 multiply_cannon_metrocomm3       69360 15.2    0.203    0.213   25.751   32.225
 rebuild_ks_matrix                  110  8.4    0.000    0.000   30.117   30.304
 qs_ks_build_kohn_sham_matrix       110  9.4    0.015    0.043   30.116   30.303
 cp_fm_redistribute_end              40 14.0   14.787   29.515   14.793   29.518
 cp_fm_syevd_base                    40 14.0   14.715   29.447   14.715   29.447
 init_scf_loop                        7  6.6    0.001    0.010   28.341   28.342
 qs_ks_update_qs_env                112  7.6    0.001    0.001   27.586   27.752
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.180   23.436
 apply_single                        62 13.6    0.000    0.000   23.180   23.436
 prepare_preconditioner               7  7.6    0.000    0.000   23.306   23.338
 make_preconditioner                  7  8.6    0.000    0.002   23.306   23.338
 ot_new_cg_direction                 55 11.6    0.001    0.003   21.170   21.171
 qs_rho_update_rho_low              110  7.6    0.001    0.002   18.494   18.865
 calculate_rho_elec                 110  8.6    0.030    0.032   18.493   18.865
 make_full_inverse_cholesky           7  9.6    0.000    0.000   15.895   15.959
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.736   14.898
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.000   14.130
 density_rs2pw                      110  9.6    0.005    0.006   12.620   13.081
 mp_sum_l                          4764 12.2   12.247   12.974   12.247   12.974
 pw_transfer                       1645 12.4    0.079    0.102   12.730   12.967
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.015   12.592   12.835
 init_scf_run                         5  5.8    0.000    0.001   11.966   11.967
 scf_env_initial_rho_setup            5  6.8    0.002    0.005   11.965   11.966
 calculate_dm_sparse                110  9.5    0.000    0.001   11.384   11.542
 fft_wrap_pw1pw2_240                915 15.0    0.816    0.902   11.146   11.388
 qs_vxc_create                      110 10.4    0.002    0.004   10.952   11.000
 cp_fm_cholesky_invert                7 10.6   10.850   10.859   10.850   10.859
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.573   10.685
 dbcsr_mm_accdrv_process         154766 15.8    6.224    6.432    9.691   10.533
 check_diag                          80 13.5    8.686    8.941    9.919   10.056
 fft3d_pb                           915 16.0    2.375    2.646    9.379    9.630
 transfer_rs2pw                     445 10.6    0.007    0.008    8.975    9.451
 sum_up_and_integrate                60 10.3    0.001    0.004    9.037    9.064
 integrate_v_rspace                  60 11.3    0.002    0.003    9.019    9.048
 acc_transpose_blocks             69360 15.2    0.364    0.389    7.570    8.117
 xc_rho_set_and_dset_create         110 12.4    0.075    0.095    7.670    7.938
 multiply_cannon_metrocomm1       69360 15.2    0.096    0.104    4.573    7.675
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.002    7.541    7.558
 make_m2s                          2890 13.2    0.078    0.087    6.842    7.448
 make_images                       2890 14.2    0.238    0.259    6.734    7.340
 xc_vxc_pw_create                    60 11.3    0.039    0.049    7.283    7.330
 make_full_single_inverse             7  9.6    0.001    0.004    7.091    7.123
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    7.047    7.091
 calculate_first_density_matrix       1  7.0    0.000    0.004    7.065    7.082
 mp_alltoall_z22v                  2340 17.7    6.472    6.748    6.472    6.748
 xc_pw_derive                       510 13.4    0.005    0.007    6.664    6.740
 mp_waitany                        7680 13.5    4.496    5.276    4.496    5.276
 acc_transpose_blocks_kernels     69360 16.2    0.849    0.901    4.817    5.255
 potential_pw2rs                     60 12.3    0.002    0.003    5.157    5.190
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=245.253000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=564.400000, yerr=2.939388
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 668feff676deb4b57bbee5867e9b22be8df45b0d
Summary: empty
Status: OK