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


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 GIT Revision: 75a566c04f83ccf946c3d618f248ad2bb7ee4910


################# 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,
#              LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 15.12.2023
#
# \
   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_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.4.3
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_LIBGRPP),)
   USE_LIBGRPP    := $(strip $(USE_LIBGRPP))
   LIBGRPP_INC    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/include
   LIBGRPP_LIB    := $(INSTALL_PATH)/libgrpp-main-$(USE_LIBGRPP)/lib
   CFLAGS         += -I$(LIBGRPP_INC)
   DFLAGS         += -D__LIBGRPP
   LIBS           += $(LIBGRPP_LIB)/liblibgrpp.a
endif

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/01
 job id: 51039280
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/02
 job id: 51039281
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/03
 job id: 51039282
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/04
 job id: 51039283
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/05
 job id: 51039284
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/06
 job id: 51039285
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/07
 job id: 51039286
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/08
 job id: 51039287
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/09
 job id: 51039288
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/10
 job id: 51039289
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/11
 job id: 51039290
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/12
 job id: 51039291
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/13
 job id: 51039292
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/14
 job id: 51039293
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/15
 job id: 51039294
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/16
 job id: 51039295
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/17
 job id: 51039296
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/18
 job id: 51039297
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/19
 job id: 51039298
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/20
 job id: 51039299
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/21
 job id: 51039300
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/22
 job id: 51039301
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/23
 job id: 51039302
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/24
 job id: 51039303
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/25
 job id: 51039304
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/26
 job id: 51039305
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/27
 job id: 51039306
 --- 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 172669.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.034  133.818  133.819
 farming_run                          1  2.0  133.122  133.125  133.789  133.792
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.489396E+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    0.008    0.028  114.742  114.742
 qs_energies                          1  2.0    0.000    0.000  114.528  114.530
 mp2_main                             1  3.0    0.000    0.000  112.425  112.427
 mp2_gpw_main                         1  4.0    0.027    0.033  111.413  111.416
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.176   92.187   92.690
 mp2_ri_gpw_compute_in_loop           1  6.0    0.003    0.004   54.575   55.077
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.165   40.986   46.149
 get_2c_integrals                     1  6.0    0.008    0.009   36.913   37.438
 integrate_v_rspace                 273  8.0    0.441    0.454   24.602   29.480
 pw_transfer                       6555 10.6    0.384    0.395   26.784   27.505
 fft_wrap_pw1pw2                   5465 11.4    0.046    0.048   25.411   26.191
 grid_integrate_task_list           273  9.0   20.506   25.823   20.506   25.823
 fft_wrap_pw1pw2_100               2178 12.4    0.028    0.030   22.950   23.700
 rpa_ri_compute_en                    1  5.0    0.019    0.022   19.121   19.269
 compute_2c_integrals                 1  7.0    0.002    0.002   19.005   19.007
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.004   18.541   18.719
 mp2_eri_2c_integrate_gpw             1  9.0    2.383    2.423   18.540   18.718
 cp_fm_cholesky_decompose            12  8.2   17.889   18.396   17.889   18.396
 cholesky_decomp                      1  7.0    0.000    0.000   16.747   17.248
 fft3d_s                           5443 13.4   16.103   16.325   16.124   16.346
 ao_to_mo_and_store_B_mult_1        272  7.0   10.764   15.320   10.764   15.320
 calculate_wavefunction             272  8.0    5.370    5.525   12.295   12.963
 rpa_num_int                          1  6.0    0.002    0.023   10.717   10.718
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.665   10.694
 calc_mat_Q                           8  8.0    0.000    0.000    9.487    9.580
 contract_S_to_Q                      8  9.0    0.000    0.000    8.909    9.001
 calc_potential_gpw                 544  9.5    0.004    0.004    8.202    8.665
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.488    8.606
 parallel_gemm_fm_cosma              14 10.1    8.488    8.606    8.488    8.606
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.046    8.304
 potential_pw2rs                    545 10.0    0.106    0.108    7.487    8.199
 create_integ_mat                     1  6.0    0.024    0.030    7.809    7.810
 collocate_single_gaussian          272 10.0    0.038    0.041    7.308    7.587
 array2fm                             1  7.0    0.000    0.000    6.689    7.225
 pw_scatter_s                      2720 13.7    4.339    4.448    4.339    4.448
 pw_gather_s                       2722 13.2    3.439    3.828    3.439    3.828
 array2fm_buffer_send                 1  8.0    2.899    3.044    2.899    3.044
 pw_poisson_solve                   545 10.5    1.120    1.190    2.194    2.360
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.415847, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2806.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 200775.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.036  419.822  419.825
 farming_run                          1  2.0  418.724  418.732  419.779  419.781
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827141120       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788822       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.245118E+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    0.012    0.032  217.042  217.043
 qs_energies                          1  2.0    0.000    0.000  216.813  216.820
 scf_env_do_scf                       1  3.0    0.000    0.000  115.051  115.052
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  114.147  114.156
 rebuild_ks_matrix                    4  6.0    0.000    0.000  114.146  114.155
 qs_ks_build_kohn_sham_matrix         4  7.0    0.055    0.063  114.146  114.155
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.802  113.806
 integrate_four_center                4  9.0    0.152    0.457  113.801  113.806
 integrate_four_center_main           4 10.0    0.118    0.803  101.928  105.151
 integrate_four_center_bin          266 11.0  101.810  105.137  101.810  105.137
 mp2_main                             1  3.0    0.000    0.001  101.471  101.478
 mp2_gpw_main                         1  4.0    0.049    0.070  100.614  100.623
 init_scf_loop                        1  4.0    0.000    0.000   97.069   97.069
 mp2_ri_gpw_compute_in                1  5.0    0.064    0.065   73.859   74.859
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   53.768   54.767
 mp2_eri_3c_integrate_gpw            91  7.0    0.143    0.158   41.271   46.500
 integrate_v_rspace                  95  8.0    0.395    0.565   27.737   32.812
 pw_transfer                       2240 10.6    0.147    0.166   29.494   29.954
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.020   28.507   28.990
 mp2_ri_gpw_compute_en                1  5.0    0.056    0.064   26.608   28.694
 grid_integrate_task_list            95  9.0   23.158   28.442   23.158   28.442
 ao_to_mo_and_store_B_mult_1         91  7.0   10.825   27.527   10.825   27.527
 fft_wrap_pw1pw2_100                730 12.4    0.012    0.013   26.255   26.671
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.838    1.895   24.957   24.967
 get_2c_integrals                     1  6.0    0.000    0.000   20.007   20.028
 compute_2c_integrals                 1  7.0    0.002    0.003   18.982   18.987
 fft3d_s                           1823 13.4   18.492   18.886   18.505   18.899
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.592   18.859
 mp2_eri_2c_integrate_gpw             1  9.0    1.735    1.825   18.591   18.858
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   17.981   17.981
 calculate_wavefunction              91  8.0    2.017    2.047    9.626    9.817
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.557    0.590    8.761    9.304
 potential_pw2rs                    186 10.0    0.033    0.034    8.382    8.909
 local_gemm                         172  8.0    8.203    8.735    8.203    8.735
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.134    8.425
 mp2_ri_gpw_compute_en_comm          22  7.0    0.497    0.511    7.975    8.387
 calc_potential_gpw                 182  9.5    0.002    0.002    7.921    8.153
 collocate_single_gaussian           91 10.0    0.016    0.021    7.737    7.960
 integrate_four_center_load           4 10.0    0.000    0.000    6.761    6.764
 hfx_load_balance                     1 11.0    0.000    0.000    6.761    6.764
 mp_sync                             37 10.5    3.847    6.627    3.847    6.627
 mp_sendrecv_dm3                   2068  8.0    6.015    6.439    6.015    6.439
 mp2_ri_gpw_compute_en_ener         172  7.0    6.338    6.396    6.338    6.396
 pw_gather_s                        912 13.2    4.475    4.930    4.475    4.930
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.598753, 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/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             453.468160E+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                1213312.
 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    0.006    0.026   53.727   53.728
 qs_mol_dyn_low                       1  2.0    0.003    0.003   53.522   53.531
 qs_forces                           11  3.9    0.002    0.002   53.433   53.434
 qs_energies                         11  4.9    0.001    0.001   51.962   51.975
 scf_env_do_scf                      11  5.9    0.000    0.001   45.893   45.893
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   43.893   43.894
 qs_scf_new_mos                     108  7.5    0.000    0.001   34.049   34.339
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   34.048   34.338
 dbcsr_multiply_generic            2286 12.5    0.094    0.099   33.869   34.254
 ot_scf_mini                        108  9.5    0.002    0.002   32.335   32.551
 multiply_cannon                   2286 13.5    0.189    0.195   26.385   27.956
 multiply_cannon_loop              2286 14.5    1.784    1.910   25.746   27.348
 velocity_verlet                     10  3.0    0.003    0.008   25.967   25.968
 ot_mini                            108 10.5    0.001    0.001   19.511   19.790
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.505   16.722
 mp_waitall_1                    245248 16.5    8.461   14.509    8.461   14.509
 multiply_cannon_metrocomm3       54864 15.5    0.072    0.076    6.104   12.989
 multiply_cannon_multrec          54864 15.5    3.703    5.816    7.802   11.252
 qs_ot_get_p                        119 10.4    0.001    0.001    8.149    8.400
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.707    7.854
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.707    7.854
 mp_sum_l                          7287 12.8    5.601    7.371    5.601    7.371
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.786    6.917
 multiply_cannon_sync_h2d         54864 15.5    5.215    6.621    5.215    6.621
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.596    6.046
 dbcsr_mm_accdrv_process          76910 16.1    1.773    2.861    4.013    5.776
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.605    5.738
 qs_ot_p2m_diag                      50 11.0    0.004    0.007    5.245    5.290
 init_scf_run                        11  5.9    0.000    0.001    4.822    4.822
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.822    4.822
 cp_dbcsr_syevd                      50 12.0    0.003    0.004    4.471    4.471
 sum_up_and_integrate               119 10.3    0.001    0.001    4.349    4.356
 integrate_v_rspace                 119 11.3    0.002    0.002    4.338    4.347
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.283    4.284
 cp_fm_redistribute_end              50 14.0    2.185    4.259    2.191    4.262
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.046    4.183
 calculate_rho_elec                 119  8.7    0.011    0.016    4.046    4.183
 cp_fm_diag_elpa_base                50 14.0    2.066    4.152    2.070    4.161
 multiply_cannon_metrocomm1       54864 15.5    0.056    0.063    1.749    3.547
 calculate_dm_sparse                119  9.5    0.000    0.000    3.035    3.182
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.913    3.122
 apply_single                       119 13.6    0.000    0.000    2.913    3.121
 jit_kernel_multiply                 13 15.8    2.178    2.824    2.178    2.824
 acc_transpose_blocks             54864 15.5    0.220    0.247    2.169    2.734
 ot_diis_step                       108 11.5    0.006    0.006    2.725    2.726
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.647    2.653
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.453    2.513
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.362    2.364
 density_rs2pw                      119  9.7    0.004    0.004    2.058    2.131
 grid_integrate_task_list           119 12.3    2.020    2.121    2.020    2.121
 wfi_extrapolate                     11  7.9    0.001    0.001    2.104    2.104
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.039    2.104
 init_scf_loop                       11  6.9    0.000    0.000    1.983    1.983
 mp_sum_d                          4137 12.0    1.368    1.965    1.368    1.965
 potential_pw2rs                    119 12.3    0.004    0.004    1.743    1.754
 pw_transfer                       1439 11.6    0.052    0.056    1.591    1.657
 make_m2s                          4572 13.5    0.053    0.055    1.563    1.606
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.516    1.584
 make_images                       4572 14.5    0.133    0.139    1.481    1.524
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.484    1.513
 mp_alltoall_d11v                  2130 13.8    1.271    1.458    1.271    1.458
 acc_transpose_blocks_sync       164592 16.5    1.163    1.430    1.163    1.430
 grid_collocate_task_list           119  9.7    1.354    1.426    1.354    1.426
 mp_waitany                       12084 13.8    1.216    1.404    1.216    1.404
 transfer_rs2pw                     487 10.6    0.005    0.006    1.301    1.391
 fft3d_ps                          1201 14.6    0.368    0.472    1.227    1.292
 transfer_pw2rs                     487 13.2    0.006    0.006    1.278    1.284
 fft_wrap_pw1pw2_140                487 13.2    0.108    0.116    1.177    1.247
 dbcsr_dot_sd                      1205 11.9    0.048    0.059    0.745    1.150
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.728000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.348400
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             489.504768E+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                1757705.
 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    0.014    0.031   38.671   38.673
 qs_mol_dyn_low                       1  2.0    0.003    0.005   38.382   38.390
 qs_forces                           11  3.9    0.004    0.015   38.307   38.309
 qs_energies                         11  4.9    0.004    0.017   36.645   36.650
 scf_env_do_scf                      11  5.9    0.002    0.005   31.412   31.413
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   29.011   29.013
 dbcsr_multiply_generic            2286 12.5    0.101    0.105   21.875   22.233
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.492   20.722
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.491   20.721
 ot_scf_mini                        108  9.5    0.003    0.003   19.577   19.746
 multiply_cannon                   2286 13.5    0.207    0.216   16.748   18.178
 velocity_verlet                     10  3.0    0.001    0.002   18.171   18.173
 multiply_cannon_loop              2286 14.5    1.179    1.244   15.601   17.125
 ot_mini                            108 10.5    0.001    0.002   12.076   12.311
 mp_waitall_1                    200699 16.5    5.411   10.525    5.411   10.525
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.729    9.898
 multiply_cannon_metrocomm3       27432 15.5    0.071    0.074    3.957    9.333
 multiply_cannon_multrec          27432 15.5    1.831    4.059    6.134    9.041
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.706    6.851
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.024    6.705    6.850
 dbcsr_mm_accdrv_process          47894 16.0    3.485    5.931    4.223    6.282
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.902    6.032
 qs_ot_get_p                        119 10.4    0.001    0.002    4.585    4.811
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.628    4.534
 mp_sum_l                          7287 12.8    2.096    4.088    2.096    4.088
 apply_preconditioner_dbcsr         119 12.6    0.000    0.001    3.052    4.030
 apply_single                       119 13.6    0.000    0.000    3.052    4.030
 init_scf_run                        11  5.9    0.000    0.001    3.982    3.983
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    3.982    3.983
 sum_up_and_integrate               119 10.3    0.001    0.003    3.640    3.646
 integrate_v_rspace                 119 11.3    0.002    0.003    3.626    3.631
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.574    3.598
 calculate_rho_elec                 119  8.7    0.021    0.024    3.573    3.598
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.955    2.974
 make_m2s                          4572 13.5    0.052    0.053    2.584    2.913
 make_images                       4572 14.5    0.206    0.244    2.494    2.827
 cp_dbcsr_syevd                      50 12.0    0.004    0.008    2.562    2.563
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.476    2.478
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.304    2.392
 init_scf_loop                       11  6.9    0.001    0.004    2.380    2.381
 ot_diis_step                       108 11.5    0.011    0.012    2.299    2.299
 cp_fm_diag_elpa                     50 13.0    0.000    0.001    2.247    2.248
 multiply_cannon_sync_h2d         27432 15.5    1.688    2.225    1.688    2.225
 cp_fm_redistribute_end              50 14.0    1.137    2.219    1.140    2.222
 cp_fm_diag_elpa_base                50 14.0    1.049    2.128    1.077    2.170
 calculate_dm_sparse                119  9.5    0.000    0.001    2.053    2.133
 acc_transpose_blocks             27432 15.5    0.115    0.121    1.611    1.956
 density_rs2pw                      119  9.7    0.004    0.004    1.878    1.951
 grid_integrate_task_list           119 12.3    1.833    1.916    1.833    1.916
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.891    1.893
 pw_transfer                       1439 11.6    0.065    0.068    1.826    1.864
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.734    1.774
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.673    1.713
 make_images_data                  4572 15.5    0.047    0.054    1.211    1.546
 prepare_preconditioner              11  7.9    0.000    0.000    1.484    1.511
 make_preconditioner                 11  8.9    0.000    0.001    1.484    1.511
 jit_kernel_multiply                  8 16.4    0.680    1.502    0.680    1.502
 wfi_extrapolate                     11  7.9    0.001    0.002    1.446    1.446
 make_full_inverse_cholesky          11  9.9    0.000    0.001    1.388    1.445
 hybrid_alltoall_any               4725 16.4    0.053    0.114    1.076    1.427
 fft_wrap_pw1pw2_140                487 13.2    0.127    0.132    1.382    1.420
 potential_pw2rs                    119 12.3    0.006    0.006    1.402    1.406
 fft3d_ps                          1201 14.6    0.520    0.576    1.365    1.396
 grid_collocate_task_list           119  9.7    1.288    1.355    1.288    1.355
 mp_alltoall_d11v                  2130 13.8    1.179    1.294    1.179    1.294
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.246    1.255
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.200    1.249
 transfer_rs2pw                     487 10.6    0.005    0.005    1.086    1.178
 mp_sum_d                          4137 12.0    0.565    1.017    0.565    1.017
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    0.973    0.976
 mp_allgather_i34                  2286 14.5    0.572    0.951    0.572    0.951
 acc_transpose_blocks_sync        82296 16.5    0.812    0.943    0.812    0.943
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.863    0.877
 transfer_pw2rs                     487 13.2    0.004    0.005    0.873    0.876
 acc_transpose_blocks_kernels     27432 16.5    0.189    0.277    0.658    0.867
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.673000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=466.363636, yerr=1.226431
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             522.129408E+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    0.006    0.026   31.753   31.754
 qs_mol_dyn_low                       1  2.0    0.003    0.003   31.559   31.568
 qs_forces                           11  3.9    0.002    0.003   31.501   31.502
 qs_energies                         11  4.9    0.001    0.001   29.965   29.967
 scf_env_do_scf                      11  5.9    0.000    0.001   25.228   25.228
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   22.838   22.839
 dbcsr_multiply_generic            2286 12.5    0.096    0.098   16.786   16.870
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.242   15.262
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.242   15.262
 velocity_verlet                     10  3.0    0.001    0.001   14.990   14.991
 ot_scf_mini                        108  9.5    0.002    0.002   14.488   14.505
 multiply_cannon                   2286 13.5    0.194    0.197   13.624   14.403
 multiply_cannon_loop              2286 14.5    0.857    0.893   12.846   13.633
 ot_mini                            108 10.5    0.001    0.001    8.975    8.995
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.481    7.498
 multiply_cannon_multrec          18288 15.5    1.882    2.942    6.926    7.284
 rebuild_ks_matrix                  119  8.3    0.000    0.001    5.906    5.928
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.906    5.928
 dbcsr_mm_accdrv_process          38222 16.0    4.887    5.640    4.951    5.704
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.201    5.221
 mp_waitall_1                    158411 16.6    2.592    3.718    2.592    3.718
 init_scf_run                        11  5.9    0.000    0.001    3.582    3.582
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.582    3.582
 sum_up_and_integrate               119 10.3    0.001    0.001    3.505    3.510
 integrate_v_rspace                 119 11.3    0.002    0.003    3.492    3.499
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.840    3.401
 qs_ot_get_p                        119 10.4    0.001    0.001    3.288    3.316
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.230    3.235
 calculate_rho_elec                 119  8.7    0.031    0.031    3.229    3.235
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.050    1.460    2.444
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.376    2.377
 init_scf_loop                       11  6.9    0.000    0.000    2.373    2.374
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.979    2.358
 apply_single                       119 13.6    0.000    0.000    1.978    2.357
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    2.194    2.199
 make_m2s                          4572 13.5    0.044    0.045    1.773    1.909
 grid_integrate_task_list           119 12.3    1.798    1.907    1.798    1.907
 cp_dbcsr_syevd                      50 12.0    0.003    0.004    1.902    1.902
 density_rs2pw                      119  9.7    0.004    0.004    1.800    1.887
 calculate_dm_sparse                119  9.5    0.000    0.001    1.874    1.883
 pw_transfer                       1439 11.6    0.065    0.069    1.835    1.843
 make_images                       4572 14.5    0.192    0.204    1.687    1.822
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.742    1.753
 acc_transpose_blocks             18288 15.5    0.079    0.081    1.629    1.715
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.688    1.700
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.659    1.670
 cp_fm_diag_elpa_base                50 14.0    1.636    1.647    1.657    1.668
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.660    1.662
 prepare_preconditioner              11  7.9    0.000    0.000    1.627    1.630
 make_preconditioner                 11  8.9    0.000    0.000    1.627    1.630
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.484    1.569
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.513    1.521
 ot_diis_step                       108 11.5    0.011    0.011    1.480    1.480
 fft_wrap_pw1pw2_140                487 13.2    0.179    0.184    1.412    1.423
 mp_sum_l                          7287 12.8    0.994    1.408    0.994    1.408
 grid_collocate_task_list           119  9.7    1.234    1.334    1.234    1.334
 potential_pw2rs                    119 12.3    0.007    0.008    1.309    1.312
 fft3d_ps                          1201 14.6    0.545    0.569    1.297    1.310
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.216    1.219
 multiply_cannon_sync_h2d         18288 15.5    1.033    1.179    1.033    1.179
 wfi_extrapolate                     11  7.9    0.001    0.001    1.154    1.154
 transfer_rs2pw                     487 10.6    0.005    0.005    0.949    1.040
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.940    0.958
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    0.935    0.936
 make_images_data                  4572 15.5    0.047    0.050    0.766    0.931
 hybrid_alltoall_any               4725 16.4    0.058    0.118    0.663    0.845
 acc_transpose_blocks_sync        54864 16.5    0.734    0.816    0.734    0.816
 acc_transpose_blocks_kernels     18288 16.5    0.217    0.224    0.795    0.805
 transfer_pw2rs                     487 13.2    0.004    0.004    0.787    0.790
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.775    0.778
 mp_alltoall_d11v                  2130 13.8    0.657    0.767    0.657    0.767
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.672    0.731
 cp_fm_cholesky_invert               11 10.9    0.684    0.688    0.684    0.688
 mp_alltoall_z22v                  1201 16.6    0.604    0.676    0.604    0.676
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.754000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=1.705606
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             558.100480E+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    0.006    0.024   36.221   36.222
 qs_mol_dyn_low                       1  2.0    0.003    0.003   36.064   36.073
 qs_forces                           11  3.9    0.002    0.002   35.997   35.998
 qs_energies                         11  4.9    0.001    0.001   34.300   34.305
 scf_env_do_scf                      11  5.9    0.000    0.001   29.168   29.169
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   25.821   25.821
 dbcsr_multiply_generic            2286 12.5    0.102    0.105   19.812   19.982
 velocity_verlet                     10  3.0    0.001    0.002   18.261   18.263
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.816   17.878
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.816   17.877
 ot_scf_mini                        108  9.5    0.002    0.003   16.792   16.850
 multiply_cannon                   2286 13.5    0.218    0.224   16.162   16.763
 multiply_cannon_loop              2286 14.5    1.532    1.619   15.207   15.610
 ot_mini                            108 10.5    0.001    0.001   10.432   10.493
 multiply_cannon_multrec          27432 15.5    2.451    3.315    8.994    9.520
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.574    8.632
 dbcsr_mm_accdrv_process          47916 15.9    5.938    7.621    6.440    7.784
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.269    6.321
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.269    6.320
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.553    5.597
 init_scf_run                        11  5.9    0.000    0.001    3.808    3.808
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.808    3.808
 qs_ot_get_p                        119 10.4    0.001    0.001    3.534    3.614
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.016    3.499
 sum_up_and_integrate               119 10.3    0.001    0.001    3.446    3.454
 integrate_v_rspace                 119 11.3    0.002    0.003    3.435    3.443
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.323    3.355
 calculate_rho_elec                 119  8.7    0.040    0.046    3.323    3.355
 init_scf_loop                       11  6.9    0.000    0.000    3.329    3.329
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.174    2.646
 apply_single                       119 13.6    0.000    0.000    2.173    2.645
 prepare_preconditioner              11  7.9    0.000    0.000    2.509    2.517
 make_preconditioner                 11  8.9    0.000    0.000    2.509    2.517
 acc_transpose_blocks             27432 15.5    0.121    0.124    2.409    2.510
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.438    2.441
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.108    2.436
 make_m2s                          4572 13.5    0.054    0.056    2.202    2.335
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.293    2.322
 mp_waitall_1                    137007 16.6    1.765    2.294    1.765    2.294
 make_images                       4572 14.5    0.273    0.337    2.094    2.225
 calculate_dm_sparse                119  9.5    0.000    0.000    2.140    2.194
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.140    2.151
 pw_transfer                       1439 11.6    0.064    0.069    1.962    1.997
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.870    1.909
 grid_integrate_task_list           119 12.3    1.833    1.899    1.833    1.899
 density_rs2pw                      119  9.7    0.004    0.004    1.772    1.853
 ot_diis_step                       108 11.5    0.012    0.012    1.818    1.818
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.784    1.785
 cp_dbcsr_syevd                      50 12.0    0.010    0.012    1.741    1.742
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.617    1.628
 fft_wrap_pw1pw2_140                487 13.2    0.227    0.234    1.561    1.600
 mp_sum_l                          7287 12.8    1.015    1.545    1.015    1.545
 acc_transpose_blocks_sync        82296 16.5    1.443    1.540    1.443    1.540
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.505    1.518
 cp_fm_diag_elpa_base                50 14.0    1.469    1.484    1.500    1.507
 multiply_cannon_metrocomm3       27432 15.5    0.039    0.041    0.817    1.387
 fft3d_ps                          1201 14.6    0.591    0.651    1.358    1.383
 grid_collocate_task_list           119  9.7    1.248    1.317    1.248    1.317
 wfi_extrapolate                     11  7.9    0.001    0.001    1.317    1.317
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.273    1.288
 potential_pw2rs                    119 12.3    0.009    0.009    1.258    1.260
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.243    1.254
 cp_fm_upper_to_full                 72 14.2    0.819    1.166    0.819    1.166
 jit_kernel_multiply                  6 16.1    0.435    1.090    0.435    1.090
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.069    1.069
 dbcsr_complete_redistribute        329 12.2    0.120    0.146    0.762    1.039
 transfer_rs2pw                     487 10.6    0.004    0.005    0.861    0.942
 make_images_data                  4572 15.5    0.048    0.052    0.808    0.935
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.801    0.877
 hybrid_alltoall_any               4725 16.4    0.066    0.156    0.687    0.864
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.566    0.835
 acc_transpose_blocks_kernels     27432 16.5    0.271    0.280    0.816    0.827
 mp_alltoall_d11v                  2130 13.8    0.715    0.811    0.715    0.811
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.803    0.810
 multiply_cannon_metrocomm1       27432 15.5    0.035    0.036    0.196    0.788
 mp_alltoall_i22                    627 13.8    0.428    0.725    0.428    0.725
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.222000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.909091, yerr=3.232071
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             615.444480E+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    0.009    0.048   28.211   28.219
 qs_mol_dyn_low                       1  2.0    0.003    0.003   28.027   28.042
 qs_forces                           11  3.9    0.002    0.003   27.920   27.921
 qs_energies                         11  4.9    0.001    0.001   26.217   26.219
 scf_env_do_scf                      11  5.9    0.000    0.001   21.455   21.455
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   19.022   19.022
 velocity_verlet                     10  3.0    0.001    0.002   14.586   14.592
 dbcsr_multiply_generic            2286 12.5    0.095    0.098   12.757   12.817
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.422   11.444
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.422   11.444
 ot_scf_mini                        108  9.5    0.002    0.002   10.722   10.747
 multiply_cannon                   2286 13.5    0.223    0.229   10.260   10.725
 multiply_cannon_loop              2286 14.5    0.639    0.658    9.349    9.505
 ot_mini                            108 10.5    0.001    0.001    6.133    6.162
 multiply_cannon_multrec           9144 15.5    1.645    1.834    5.898    6.105
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.739    5.763
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    5.739    5.763
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.104    5.125
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.858    4.883
 dbcsr_mm_accdrv_process          12550 15.8    3.634    4.173    4.143    4.216
 sum_up_and_integrate               119 10.3    0.001    0.001    3.397    3.403
 integrate_v_rspace                 119 11.3    0.003    0.003    3.387    3.393
 init_scf_run                        11  5.9    0.000    0.001    3.338    3.338
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.338    3.338
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.331    3.337
 calculate_rho_elec                 119  8.7    0.060    0.061    3.331    3.336
 qs_ot_get_p                        119 10.4    0.001    0.001    2.725    2.753
 init_scf_loop                       11  6.9    0.000    0.000    2.414    2.416
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.213    2.215
 pw_transfer                       1439 11.6    0.065    0.068    2.078    2.087
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.984    1.995
 grid_integrate_task_list           119 12.3    1.867    1.931    1.867    1.931
 make_m2s                          4572 13.5    0.033    0.035    1.738    1.895
 density_rs2pw                      119  9.7    0.003    0.003    1.716    1.806
 make_images                       4572 14.5    0.269    0.300    1.649    1.804
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.770    1.773
 calculate_dm_sparse                119  9.5    0.000    0.000    1.730    1.746
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.698    1.725
 mp_waitall_1                    115863 16.7    1.231    1.720    1.231    1.720
 prepare_preconditioner              11  7.9    0.000    0.000    1.693    1.696
 make_preconditioner                 11  8.9    0.000    0.000    1.693    1.696
 fft_wrap_pw1pw2_140                487 13.2    0.324    0.332    1.656    1.668
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.585    1.614
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.531    1.531
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.519    1.520
 acc_transpose_blocks              9144 15.5    0.043    0.044    1.413    1.448
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.359    1.369
 grid_collocate_task_list           119  9.7    1.295    1.366    1.295    1.366
 jit_kernel_multiply                  8 15.8    0.470    1.356    0.470    1.356
 fft3d_ps                          1201 14.6    0.649    0.663    1.337    1.348
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.313    1.325
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.260    1.269
 cp_fm_diag_elpa_base                50 14.0    1.233    1.249    1.259    1.267
 ot_diis_step                       108 11.5    0.013    0.013    1.264    1.264
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.213    1.250
 apply_single                       119 13.6    0.000    0.000    1.213    1.250
 potential_pw2rs                    119 12.3    0.010    0.011    1.215    1.217
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.216    1.217
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.125    1.130
 wfi_extrapolate                     11  7.9    0.001    0.001    1.072    1.072
 hybrid_alltoall_any               4725 16.4    0.064    0.175    0.745    0.968
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.878    0.933
 make_images_data                  4572 15.5    0.042    0.046    0.750    0.922
 mp_alltoall_d11v                  2130 13.8    0.754    0.843    0.754    0.843
 cp_fm_cholesky_invert               11 10.9    0.834    0.837    0.834    0.837
 transfer_rs2pw                     487 10.6    0.004    0.005    0.738    0.832
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.807    0.813
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.755    0.757
 acc_transpose_blocks_sync        27432 16.5    0.716    0.746    0.716    0.746
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.663    0.707
 multiply_cannon_metrocomm3        9144 15.5    0.019    0.020    0.326    0.647
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.121    0.638    0.643
 mp_allgather_i34                  2286 14.5    0.227    0.641    0.227    0.641
 transfer_pw2rs                     487 13.2    0.003    0.004    0.626    0.628
 mp_alltoall_z22v                  1201 16.6    0.562    0.600    0.562    0.600
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.219000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=582.636364, yerr=6.270751
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             787.529728E+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    0.010    0.029   42.417   42.418
 qs_mol_dyn_low                       1  2.0    0.003    0.003   42.222   42.230
 qs_forces                           11  3.9    0.002    0.002   42.138   42.140
 qs_energies                         11  4.9    0.001    0.001   40.102   40.107
 scf_env_do_scf                      11  5.9    0.001    0.001   34.496   34.496
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   26.803   26.805
 velocity_verlet                     10  3.0    0.028    0.031   23.959   23.964
 dbcsr_multiply_generic            2286 12.5    0.103    0.105   18.827   19.083
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.134   17.230
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.133   17.229
 ot_scf_mini                        108  9.5    0.002    0.002   15.984   16.087
 multiply_cannon                   2286 13.5    0.295    0.302   14.901   15.900
 multiply_cannon_loop              2286 14.5    0.863    0.879   13.658   14.697
 ot_mini                            108 10.5    0.001    0.001    9.758    9.876
 multiply_cannon_multrec           9144 15.5    3.382    4.750    8.744    8.818
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.717    7.821
 init_scf_loop                       11  6.9    0.000    0.000    7.667    7.673
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.264    7.407
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.263    7.407
 prepare_preconditioner              11  7.9    0.000    0.000    6.701    6.714
 make_preconditioner                 11  8.9    0.000    0.000    6.700    6.714
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.540    6.670
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.296    6.595
 dbcsr_mm_accdrv_process          12550 15.8    4.736    6.482    5.226    6.515
 cp_fm_upper_to_full                 72 14.2    3.144    4.493    3.144    4.493
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.189    4.195
 calculate_rho_elec                 119  8.7    0.117    0.120    4.189    4.195
 sum_up_and_integrate               119 10.3    0.001    0.001    3.844    3.851
 integrate_v_rspace                 119 11.3    0.003    0.003    3.834    3.840
 init_scf_run                        11  5.9    0.000    0.001    3.538    3.538
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.538    3.538
 qs_ot_get_p                        119 10.4    0.001    0.001    3.313    3.456
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.741    3.197
 mp_waitall_1                     94719 16.7    2.154    3.190    2.154    3.190
 pw_transfer                       1439 11.6    0.068    0.069    3.017    3.023
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.918    2.925
 dbcsr_complete_redistribute        329 12.2    0.286    0.292    1.932    2.727
 fft_wrap_pw1pw2_140                487 13.2    0.651    0.657    2.499    2.506
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.237    2.469
 apply_single                       119 13.6    0.000    0.000    2.237    2.469
 make_m2s                          4572 13.5    0.037    0.038    2.287    2.435
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.627    2.414
 make_images                       4572 14.5    0.356    0.388    2.167    2.315
 calculate_dm_sparse                119  9.5    0.000    0.000    2.225    2.240
 density_rs2pw                      119  9.7    0.003    0.003    2.217    2.229
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.022    1.268    2.228
 mp_alltoall_i22                    627 13.8    1.377    2.206    1.377    2.206
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.399    2.179
 grid_integrate_task_list           119 12.3    2.075    2.111    2.075    2.111
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.039    2.090
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.072    2.075
 ot_diis_step                       108 11.5    0.014    0.014    2.015    2.015
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    1.949    1.951
 fft3d_ps                          1201 14.6    0.870    0.887    1.835    1.844
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.814    1.842
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.797    1.797
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.790    1.793
 mp_sum_l                          7287 12.8    1.090    1.757    1.090    1.757
 cp_dbcsr_syevd                      50 12.0    0.004    0.004    1.596    1.596
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.543    1.588
 grid_collocate_task_list           119  9.7    1.518    1.537    1.518    1.537
 cp_fm_cholesky_invert               11 10.9    1.405    1.408    1.405    1.408
 wfi_extrapolate                     11  7.9    0.001    0.001    1.399    1.399
 potential_pw2rs                    119 12.3    0.013    0.014    1.353    1.355
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.304    1.325
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.313    1.313
 cp_fm_diag_elpa_base                50 14.0    1.171    1.222    1.312    1.312
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.237    1.242
 hybrid_alltoall_any               4725 16.4    0.091    0.150    1.037    1.214
 mp_alltoall_d11v                  2130 13.8    1.166    1.201    1.166    1.201
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.117    1.141
 make_images_data                  4572 15.5    0.046    0.050    0.958    1.140
 acc_transpose_blocks_sync        27432 16.5    1.109    1.139    1.109    1.139
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.993    1.019
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.931    0.945
 qs_create_task_list                 11  7.9    0.001    0.001    0.927    0.939
 generate_qs_task_list               11  8.9    0.368    0.386    0.927    0.938
 mp_alltoall_z22v                  1201 16.6    0.828    0.851    0.828    0.851
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.418000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=735.545455, yerr=17.655098
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             502.497280E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                1383689.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.028   80.592   80.593
 qs_mol_dyn_low                       1  2.0    0.003    0.003   80.345   80.355
 qs_forces                           11  3.9    0.003    0.004   80.262   80.263
 qs_energies                         11  4.9    0.002    0.002   77.426   77.446
 scf_env_do_scf                      11  5.9    0.000    0.001   68.692   68.694
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   63.299   63.299
 dbcsr_multiply_generic            2055 12.4    0.105    0.110   50.461   50.832
 qs_scf_new_mos                      99  7.5    0.000    0.001   46.495   46.647
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   46.494   46.646
 ot_scf_mini                         99  9.5    0.002    0.002   44.161   44.289
 multiply_cannon                   2055 13.4    0.184    0.189   42.278   43.190
 velocity_verlet                     10  3.0    0.001    0.001   42.570   42.570
 multiply_cannon_loop              2055 14.4    1.758    1.803   41.324   42.350
 ot_mini                             99 10.5    0.001    0.001   26.107   26.211
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.257   19.407
 multiply_cannon_multrec          49320 15.4   11.509   12.343   17.433   18.198
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.351   14.582
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   14.351   14.582
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.592   12.810
 mp_waitall_1                    220248 16.4   10.349   11.477   10.349   11.477
 multiply_cannon_sync_h2d         49320 15.4    9.737   10.443    9.737   10.443
 qs_ot_get_p                        110 10.4    0.001    0.001    9.563    9.745
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.244    7.789
 multiply_cannon_metrocomm3       49320 15.4    0.081    0.087    6.328    7.773
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.239    7.757
 apply_single                       110 13.6    0.000    0.001    7.239    7.757
 sum_up_and_integrate               110 10.3    0.002    0.003    6.871    6.883
 integrate_v_rspace                 110 11.3    0.002    0.003    6.846    6.864
 init_scf_run                        11  5.9    0.000    0.001    6.690    6.691
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.690    6.690
 ot_diis_step                        99 11.5    0.005    0.006    6.608    6.608
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.399    6.422
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.199    6.346
 calculate_rho_elec                 110  8.6    0.020    0.024    6.199    6.346
 dbcsr_mm_accdrv_process          87628 16.1    2.964    3.113    5.793    6.088
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    5.499    5.499
 init_scf_loop                       11  6.9    0.000    0.000    5.367    5.367
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.252    5.308
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.950    4.983
 cp_fm_diag_elpa_base                48 14.0    4.936    4.969    4.947    4.980
 mp_sum_l                          6594 12.7    3.931    4.571    3.931    4.571
 wfi_extrapolate                     11  7.9    0.001    0.001    4.002    4.002
 make_m2s                          4110 13.4    0.060    0.065    3.790    3.918
 make_images                       4110 14.4    0.177    0.191    3.695    3.827
 calculate_dm_sparse                110  9.5    0.001    0.001    3.704    3.805
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.529    3.532
 density_rs2pw                      110  9.6    0.004    0.005    3.211    3.422
 grid_integrate_task_list           110 12.3    3.250    3.412    3.250    3.412
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.212    3.288
 multiply_cannon_metrocomm1       49320 15.4    0.066    0.069    2.253    3.264
 prepare_preconditioner              11  7.9    0.000    0.000    3.217    3.240
 make_preconditioner                 11  8.9    0.000    0.000    3.217    3.240
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.184    3.217
 pw_transfer                       1331 11.6    0.055    0.069    2.973    3.049
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.989    3.037
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    2.885    2.962
 acc_transpose_blocks             49320 15.4    0.207    0.218    2.505    2.605
 mp_alltoall_d11v                  2046 13.8    2.067    2.593    2.067    2.593
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.582    2.590
 fft_wrap_pw1pw2_140                451 13.1    0.310    0.335    2.486    2.588
 jit_kernel_multiply                 13 15.9    2.551    2.572    2.551    2.572
 potential_pw2rs                    110 12.3    0.005    0.006    2.492    2.507
 grid_collocate_task_list           110  9.6    2.163    2.298    2.163    2.298
 fft3d_ps                          1111 14.6    0.796    0.888    2.176    2.227
 mp_waitany                       14300 13.8    1.785    2.175    1.785    2.175
 transfer_rs2pw                     451 10.6    0.005    0.006    1.808    2.010
 mp_sum_d                          3891 11.9    1.395    1.919    1.395    1.919
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.888    1.908
 make_images_data                  4110 15.4    0.043    0.048    1.737    1.873
 hybrid_alltoall_any               4261 16.3    0.084    0.485    1.523    1.827
 cp_fm_cholesky_invert               11 10.9    1.757    1.761    1.757    1.761
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.668    1.695
 transfer_pw2rs                     451 13.1    0.006    0.007    1.685    1.689
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.593000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.545455, yerr=2.995865
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             592.474112E+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                3120195.
 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    0.007    0.029   69.133   69.134
 qs_mol_dyn_low                       1  2.0    0.003    0.003   68.912   68.922
 qs_forces                           11  3.9    0.003    0.003   68.844   68.845
 qs_energies                         11  4.9    0.001    0.002   65.536   65.539
 scf_env_do_scf                      11  5.9    0.000    0.001   57.096   57.100
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   49.372   49.372
 dbcsr_multiply_generic            2055 12.4    0.115    0.119   37.943   38.095
 velocity_verlet                     10  3.0    0.001    0.001   36.241   36.242
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.491   33.601
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.490   33.600
 multiply_cannon                   2055 13.4    0.224    0.244   31.258   32.360
 ot_scf_mini                         99  9.5    0.003    0.003   31.812   31.912
 multiply_cannon_loop              2055 14.4    1.155    1.187   30.077   30.915
 ot_mini                             99 10.5    0.001    0.001   18.490   18.590
 multiply_cannon_multrec          24660 15.4    6.983    8.991   14.040   15.775
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.534   13.632
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   13.534   13.632
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.709   12.813
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.919   12.001
 mp_waitall_1                    176588 16.5    7.600   10.357    7.600   10.357
 multiply_cannon_metrocomm3       24660 15.4    0.074    0.075    5.149    8.651
 init_scf_loop                       11  6.9    0.000    0.000    7.689    7.690
 multiply_cannon_sync_h2d         24660 15.4    6.412    7.437    6.412    7.437
 dbcsr_mm_accdrv_process          52282 16.1    5.432    6.345    6.886    7.215
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.476    7.102
 apply_single                       110 13.6    0.000    0.001    6.476    7.102
 qs_ot_get_p                        110 10.4    0.001    0.001    6.654    6.781
 sum_up_and_integrate               110 10.3    0.001    0.002    6.406    6.418
 integrate_v_rspace                 110 11.3    0.002    0.003    6.379    6.392
 init_scf_run                        11  5.9    0.000    0.001    6.071    6.071
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.071    6.071
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.911    5.921
 calculate_rho_elec                 110  8.6    0.039    0.047    5.910    5.920
 ot_diis_step                        99 11.5    0.010    0.010    5.733    5.733
 prepare_preconditioner              11  7.9    0.000    0.000    5.674    5.696
 make_preconditioner                 11  8.9    0.000    0.000    5.674    5.696
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.753    5.492
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.251    5.402
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.736    4.756
 make_m2s                          4110 13.4    0.057    0.059    4.254    4.592
 make_images                       4110 14.4    0.407    0.466    4.142    4.477
 cp_dbcsr_syevd                      48 12.0    0.013    0.033    4.264    4.264
 pw_transfer                       1331 11.6    0.066    0.072    3.605    3.743
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.666    3.694
 cp_fm_diag_elpa_base                48 14.0    3.599    3.618    3.644    3.661
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.499    3.637
 wfi_extrapolate                     11  7.9    0.001    0.001    3.504    3.504
 density_rs2pw                      110  9.6    0.004    0.004    3.170    3.377
 grid_integrate_task_list           110 12.3    3.142    3.367    3.142    3.367
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.316    3.367
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.226    3.227
 fft_wrap_pw1pw2_140                451 13.1    0.357    0.376    2.964    3.108
 calculate_dm_sparse                110  9.5    0.001    0.001    2.985    3.015
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.879    2.900
 fft3d_ps                          1111 14.6    1.115    1.350    2.591    2.749
 make_images_data                  4110 15.4    0.048    0.053    2.311    2.679
 cp_fm_cholesky_invert               11 10.9    2.637    2.644    2.637    2.644
 hybrid_alltoall_any               4261 16.3    0.104    0.451    2.017    2.605
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.467    2.471
 mp_sum_l                          6594 12.7    1.798    2.400    1.798    2.400
 potential_pw2rs                    110 12.3    0.008    0.009    2.297    2.308
 grid_collocate_task_list           110  9.6    2.166    2.299    2.166    2.299
 mp_alltoall_d11v                  2046 13.8    1.811    2.206    1.811    2.206
 jit_kernel_multiply                 11 16.3    1.088    2.145    1.088    2.145
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.985    2.006
 acc_transpose_blocks             24660 15.4    0.117    0.119    1.960    2.002
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.859    1.860
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.771    1.783
 multiply_cannon_metrocomm4       22605 15.4    0.072    0.076    0.769    1.779
 transfer_rs2pw                     451 10.6    0.006    0.007    1.441    1.672
 mp_irecv_dv                      57340 16.2    0.646    1.564    0.646    1.564
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.543    1.555
 mp_allgather_i34                  2055 14.4    0.489    1.514    0.489    1.514
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.390    1.491
 cp_fm_cholesky_decompose            22 10.9    1.393    1.400    1.393    1.400
 dbcsr_complete_redistribute        325 12.2    0.231    0.291    1.130    1.397
 mp_waitany                       10164 13.8    1.158    1.390    1.158    1.390
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=69.134000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.636364, yerr=6.498569
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             669.507584E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66421.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.008    0.029   59.156   59.157
 qs_mol_dyn_low                       1  2.0    0.003    0.003   58.833   58.843
 qs_forces                           11  3.9    0.003    0.003   58.768   58.768
 qs_energies                         11  4.9    0.001    0.002   55.601   55.605
 scf_env_do_scf                      11  5.9    0.001    0.001   47.764   47.764
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   39.329   39.330
 velocity_verlet                     10  3.0    0.001    0.002   32.216   32.217
 dbcsr_multiply_generic            2055 12.4    0.109    0.112   28.525   28.769
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.819   24.909
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.818   24.909
 ot_scf_mini                         99  9.5    0.002    0.003   23.576   23.683
 multiply_cannon                   2055 13.4    0.212    0.222   22.430   23.493
 multiply_cannon_loop              2055 14.4    0.812    0.848   21.289   22.356
 ot_mini                             99 10.5    0.001    0.001   13.570   13.676
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.045   12.177
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.016   12.045   12.177
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.584   10.702
 multiply_cannon_multrec          16440 15.4    3.677    4.656    9.846   10.699
 mp_waitall_1                    139946 16.5    6.744   10.029    6.744   10.029
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.157    9.265
 init_scf_loop                       11  6.9    0.000    0.000    8.403    8.404
 multiply_cannon_metrocomm3       16440 15.4    0.045    0.047    4.290    7.388
 prepare_preconditioner              11  7.9    0.000    0.000    6.665    6.684
 make_preconditioner                 11  8.9    0.000    0.000    6.665    6.684
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.006    6.354
 sum_up_and_integrate               110 10.3    0.001    0.002    6.221    6.238
 integrate_v_rspace                 110 11.3    0.003    0.003    6.195    6.211
 dbcsr_mm_accdrv_process          34862 16.1    5.369    5.637    6.013    6.208
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.699    5.705
 calculate_rho_elec                 110  8.6    0.059    0.059    5.698    5.705
 init_scf_run                        11  5.9    0.000    0.001    5.454    5.454
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.454    5.454
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.894    5.357
 apply_single                       110 13.6    0.000    0.000    4.894    5.357
 qs_ot_get_p                        110 10.4    0.001    0.001    5.203    5.356
 make_m2s                          4110 13.4    0.049    0.051    4.069    4.434
 ot_diis_step                        99 11.5    0.011    0.011    4.385    4.385
 make_images                       4110 14.4    0.400    0.523    3.952    4.317
 multiply_cannon_sync_h2d         16440 15.4    3.262    4.011    3.262    4.011
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.148    3.781
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.608    3.613
 pw_transfer                       1331 11.6    0.065    0.070    3.577    3.586
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.470    3.482
 grid_integrate_task_list           110 12.3    3.203    3.361    3.203    3.361
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    3.244    3.244
 density_rs2pw                      110  9.6    0.004    0.004    2.927    3.161
 fft_wrap_pw1pw2_140                451 13.1    0.460    0.469    3.021    3.034
 wfi_extrapolate                     11  7.9    0.001    0.001    2.937    2.937
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.810    2.811
 make_images_data                  4110 15.4    0.046    0.051    2.279    2.742
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.721    2.730
 cp_fm_diag_elpa_base                48 14.0    2.655    2.684    2.719    2.729
 hybrid_alltoall_any               4261 16.3    0.108    0.378    2.040    2.702
 cp_fm_cholesky_invert               11 10.9    2.558    2.564    2.558    2.564
 calculate_dm_sparse                110  9.5    0.001    0.001    2.512    2.547
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.489    2.536
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.403    2.460
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.426    2.428
 fft3d_ps                          1111 14.6    1.119    1.133    2.387    2.400
 multiply_cannon_metrocomm4       14385 15.4    0.046    0.050    0.877    2.393
 grid_collocate_task_list           110  9.6    2.220    2.389    2.220    2.389
 mp_irecv_dv                      48980 15.7    0.803    2.259    0.803    2.259
 mp_alltoall_d11v                  2046 13.8    1.757    2.188    1.757    2.188
 potential_pw2rs                    110 12.3    0.011    0.011    2.066    2.073
 mp_sum_l                          6594 12.7    1.399    1.989    1.399    1.989
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.955    1.956
 dbcsr_complete_redistribute        325 12.2    0.330    0.358    1.420    1.866
 cp_fm_upper_to_full                 70 14.2    1.397    1.764    1.397    1.764
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.652    1.670
 acc_transpose_blocks             16440 15.4    0.079    0.083    1.600    1.660
 cp_fm_cholesky_decompose            22 10.9    1.555    1.578    1.555    1.578
 transfer_rs2pw                     451 10.6    0.005    0.006    1.240    1.474
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.452    1.464
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.358    1.455
 mp_allgather_i34                  2055 14.4    0.452    1.434    0.452    1.434
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    0.951    1.387
 mp_waitany                       17072 13.8    1.115    1.324    1.115    1.324
 rs_gather_matrices                 110 12.3    0.137    0.150    0.875    1.296
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.265    1.273
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.157000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.000000, yerr=9.496411
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/12/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    601.317074E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               4916280       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     200.2
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             735.248384E+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    0.031   65.094   65.096
 qs_mol_dyn_low                       1  2.0    0.003    0.003   64.871   64.882
 qs_forces                           11  3.9    0.003    0.003   64.804   64.805
 qs_energies                         11  4.9    0.001    0.002   61.410   61.414
 scf_env_do_scf                      11  5.9    0.000    0.001   53.220   53.222
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   41.663   41.664
 velocity_verlet                     10  3.0    0.001    0.001   37.107   37.109
 dbcsr_multiply_generic            2055 12.4    0.116    0.123   30.448   30.641
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.077   27.189
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.076   27.189
 ot_scf_mini                         99  9.5    0.002    0.003   25.401   25.522
 multiply_cannon                   2055 13.4    0.238    0.256   23.363   24.272
 multiply_cannon_loop              2055 14.4    1.413    1.476   22.039   22.642
 ot_mini                             99 10.5    0.001    0.001   14.658   14.802
 multiply_cannon_multrec          24660 15.4    4.101    6.744   12.997   14.217
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.964   12.067
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.023   11.963   12.067
 init_scf_loop                       11  6.9    0.000    0.000   11.519   11.519
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.557   10.647
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.498   10.626
 prepare_preconditioner              11  7.9    0.000    0.000    9.765    9.781
 make_preconditioner                 11  8.9    0.000    0.000    9.765    9.781
 dbcsr_mm_accdrv_process          52304 16.0    7.673    8.927    8.738    9.651
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.982    9.458
 sum_up_and_integrate               110 10.3    0.001    0.002    6.207    6.219
 integrate_v_rspace                 110 11.3    0.003    0.003    6.181    6.193
 mp_waitall_1                    121746 16.5    4.223    6.095    4.223    6.095
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.840    5.847
 calculate_rho_elec                 110  8.6    0.077    0.081    5.839    5.847
 qs_ot_get_p                        110 10.4    0.001    0.001    5.641    5.810
 make_m2s                          4110 13.4    0.059    0.061    5.493    5.793
 make_images                       4110 14.4    0.575    0.696    5.353    5.648
 init_scf_run                        11  5.9    0.000    0.001    5.466    5.466
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.465    5.466
 cp_fm_upper_to_full                 70 14.2    3.378    4.898    3.378    4.898
 ot_diis_step                        99 11.5    0.011    0.011    4.122    4.122
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.042    4.118
 apply_single                       110 13.6    0.000    0.000    4.042    4.118
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.787    3.802
 dbcsr_complete_redistribute        325 12.2    0.422    0.467    2.633    3.792
 pw_transfer                       1331 11.6    0.065    0.073    3.743    3.776
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.637    3.672
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.476    3.541
 grid_integrate_task_list           110 12.3    3.272    3.437    3.272    3.437
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.305    3.373
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.130    3.264
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    3.232    3.232
 fft_wrap_pw1pw2_140                451 13.1    0.531    0.544    3.135    3.173
 density_rs2pw                      110  9.6    0.004    0.004    2.951    3.147
 make_images_data                  4110 15.4    0.048    0.051    2.782    3.111
 hybrid_alltoall_any               4261 16.3    0.122    0.460    2.338    3.087
 calculate_dm_sparse                110  9.5    0.001    0.001    2.973    3.004
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.038    1.312    2.999
 wfi_extrapolate                     11  7.9    0.001    0.001    2.992    2.992
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.774    2.894
 mp_alltoall_i22                    605 13.7    1.659    2.857    1.659    2.857
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.782    2.784
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.712    2.723
 cp_fm_diag_elpa_base                48 14.0    2.566    2.628    2.710    2.721
 cp_fm_cholesky_invert               11 10.9    2.600    2.608    2.600    2.608
 multiply_cannon_sync_h2d         24660 15.4    2.366    2.544    2.366    2.544
 acc_transpose_blocks             24660 15.4    0.113    0.115    2.413    2.514
 fft3d_ps                          1111 14.6    1.150    1.184    2.463    2.476
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.416    2.451
 grid_collocate_task_list           110  9.6    2.261    2.398    2.261    2.398
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.377    2.381
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.234    2.235
 potential_pw2rs                    110 12.3    0.012    0.013    2.025    2.029
 mp_alltoall_d11v                  2046 13.8    1.769    1.972    1.769    1.972
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.781    1.817
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.615    1.706
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.645    1.658
 cp_fm_cholesky_decompose            22 10.9    1.605    1.649    1.605    1.649
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.539    1.557
 multiply_cannon_metrocomm4       20550 15.4    0.058    0.062    0.849    1.540
 acc_transpose_blocks_sync        73980 16.4    1.409    1.508    1.409    1.508
 mp_sum_l                          6594 12.7    0.900    1.463    0.900    1.463
 mp_irecv_dv                      62702 16.1    0.746    1.461    0.746    1.461
 mp_allgather_i34                  2055 14.4    0.417    1.412    0.417    1.412
 transfer_rs2pw                     451 10.6    0.005    0.006    1.157    1.382
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.096000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=695.636364, yerr=8.445254
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             851.390464E+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    0.008    0.027   54.711   54.713
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.492   54.502
 qs_forces                           11  3.9    0.003    0.003   54.426   54.427
 qs_energies                         11  4.9    0.001    0.002   50.791   50.797
 scf_env_do_scf                      11  5.9    0.000    0.001   42.525   42.525
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   34.908   34.909
 velocity_verlet                     10  3.0    0.001    0.001   30.894   30.897
 dbcsr_multiply_generic            2055 12.4    0.107    0.109   23.136   23.307
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.438   20.515
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.438   20.514
 ot_scf_mini                         99  9.5    0.002    0.002   19.202   19.257
 multiply_cannon                   2055 13.4    0.239    0.254   17.724   18.843
 multiply_cannon_loop              2055 14.4    0.601    0.626   16.504   16.844
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.569   11.641
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.014   11.569   11.641
 ot_mini                             99 10.5    0.001    0.001   10.732   10.789
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.288   10.352
 multiply_cannon_multrec           8220 15.4    3.158    4.781    7.561    8.816
 mp_waitall_1                    103326 16.6    5.890    7.590    5.890    7.590
 init_scf_loop                       11  6.9    0.000    0.000    7.572    7.573
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.964    7.020
 sum_up_and_integrate               110 10.3    0.001    0.002    6.173    6.183
 integrate_v_rspace                 110 11.3    0.003    0.003    6.146    6.157
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.949    5.965
 calculate_rho_elec                 110  8.6    0.112    0.113    5.949    5.964
 prepare_preconditioner              11  7.9    0.000    0.000    5.940    5.945
 make_preconditioner                 11  8.9    0.000    0.000    5.940    5.945
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.526    5.601
 dbcsr_mm_accdrv_process          17442 15.9    3.121    3.978    4.264    5.204
 init_scf_run                        11  5.9    0.000    0.001    5.144    5.144
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.144    5.144
 qs_ot_get_p                        110 10.4    0.001    0.001    4.547    4.614
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    3.177    4.528
 make_m2s                          4110 13.4    0.038    0.039    4.071    4.266
 make_images                       4110 14.4    0.646    0.707    3.940    4.132
 pw_transfer                       1331 11.6    0.066    0.070    4.058    4.068
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.950    3.963
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.793    3.854
 apply_single                       110 13.6    0.000    0.000    3.793    3.854
 ot_diis_step                        99 11.5    0.012    0.014    3.747    3.747
 grid_integrate_task_list           110 12.3    3.377    3.530    3.377    3.530
 fft_wrap_pw1pw2_140                451 13.1    0.719    0.734    3.439    3.455
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.210    3.213
 density_rs2pw                      110  9.6    0.004    0.004    2.986    3.137
 cp_dbcsr_syevd                      48 12.0    0.005    0.005    2.876    2.877
 cp_fm_cholesky_invert               11 10.9    2.819    2.823    2.819    2.823
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.675    2.675
 wfi_extrapolate                     11  7.9    0.001    0.001    2.671    2.671
 grid_collocate_task_list           110  9.6    2.363    2.532    2.363    2.532
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.514    2.516
 fft3d_ps                          1111 14.6    1.291    1.300    2.493    2.510
 calculate_dm_sparse                110  9.5    0.001    0.001    2.472    2.507
 hybrid_alltoall_any               4261 16.3    0.200    0.848    2.139    2.501
 multiply_cannon_sync_h2d          8220 15.4    2.357    2.494    2.357    2.494
 make_images_data                  4110 15.4    0.040    0.046    2.158    2.419
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.375    2.382
 cp_fm_diag_elpa_base                48 14.0    2.320    2.342    2.373    2.381
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.376    2.378
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.148    2.174
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    1.981    2.027
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.791    1.996
 potential_pw2rs                    110 12.3    0.015    0.015    1.984    1.988
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.879    1.903
 mp_alltoall_d11v                  2046 13.8    1.596    1.769    1.596    1.769
 cp_fm_cholesky_decompose            22 10.9    1.662    1.680    1.662    1.680
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.496    1.616
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.608    1.615
 dbcsr_complete_redistribute        325 12.2    0.569    0.591    1.421    1.502
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.437    1.449
 multiply_cannon_metrocomm4        6165 15.4    0.018    0.019    0.482    1.419
 mp_allgather_i34                  2055 14.4    0.382    1.405    0.382    1.405
 acc_transpose_blocks              8220 15.4    0.041    0.042    1.361    1.400
 mp_irecv_dv                      24056 15.7    0.455    1.373    0.455    1.373
 qs_create_task_list                 11  7.9    0.001    0.001    1.205    1.307
 generate_qs_task_list               11  8.9    0.374    0.442    1.205    1.307
 jit_kernel_multiply                  7 15.5    0.828    1.267    0.828    1.267
 transfer_rs2pw                     451 10.6    0.005    0.005    1.086    1.260
 mp_waitany                        9240 13.8    1.036    1.222    1.036    1.222
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.150    1.192
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    0.750    1.105
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.713000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.363636, yerr=9.138060
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               1.364242E+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    0.013    0.033   88.051   88.053
 qs_mol_dyn_low                       1  2.0    0.003    0.003   87.757   87.768
 qs_forces                           11  3.9    0.003    0.003   87.685   87.687
 qs_energies                         11  4.9    0.001    0.001   83.498   83.501
 scf_env_do_scf                      11  5.9    0.000    0.001   73.507   73.508
 velocity_verlet                     10  3.0    0.002    0.003   56.222   56.229
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   45.195   45.196
 dbcsr_multiply_generic            2055 12.4    0.122    0.125   29.650   29.678
 init_scf_loop                       11  6.9    0.000    0.000   28.239   28.241
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.154   27.190
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.153   27.189
 prepare_preconditioner              11  7.9    0.000    0.000   26.212   26.219
 make_preconditioner                 11  8.9    0.000    0.000   26.211   26.219
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.408   25.695
 ot_scf_mini                         99  9.5    0.002    0.002   25.339   25.371
 multiply_cannon                   2055 13.4    0.331    0.354   22.428   23.173
 multiply_cannon_loop              2055 14.4    0.826    0.841   20.632   21.065
 cp_fm_upper_to_full                 70 14.2   12.750   18.285   12.750   18.285
 ot_mini                             99 10.5    0.001    0.001   14.241   14.266
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.041   14.076
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.014   14.040   14.075
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.734   12.765
 dbcsr_complete_redistribute        325 12.2    1.009    1.052    7.341   10.613
 multiply_cannon_multrec           8220 15.4    4.058    4.274    9.735    9.807
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.348    9.634
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.568    9.600
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.788    9.037
 mp_alltoall_i22                    605 13.7    5.407    8.705    5.407    8.705
 mp_waitall_1                     84994 16.7    7.659    8.372    7.659    8.372
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.531    7.565
 calculate_rho_elec                 110  8.6    0.222    0.222    7.531    7.565
 sum_up_and_integrate               110 10.3    0.002    0.002    6.957    6.971
 integrate_v_rspace                 110 11.3    0.003    0.003    6.929    6.943
 make_m2s                          4110 13.4    0.043    0.043    5.484    5.972
 pw_transfer                       1331 11.6    0.074    0.075    5.853    5.859
 make_images                       4110 14.4    0.880    0.920    5.295    5.782
 qs_ot_get_p                        110 10.4    0.001    0.001    5.749    5.780
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.736    5.741
 dbcsr_mm_accdrv_process          11614 15.7    3.850    4.123    5.528    5.730
 init_scf_run                        11  5.9    0.000    0.001    5.693    5.693
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.693    5.693
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.861    5.324
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.810    5.249
 apply_single                       110 13.6    0.000    0.000    4.810    5.249
 cp_fm_cholesky_invert               11 10.9    5.217    5.221    5.217    5.221
 fft_wrap_pw1pw2_140                451 13.1    1.366    1.370    5.026    5.035
 ot_diis_step                        99 11.5    0.015    0.016    4.648    4.648
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    4.165    4.174
 density_rs2pw                      110  9.6    0.004    0.004    3.969    4.001
 grid_integrate_task_list           110 12.3    3.708    3.780    3.708    3.780
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.681    3.683
 hybrid_alltoall_any               4261 16.3    0.266    0.570    2.943    3.680
 cp_dbcsr_syevd                      48 12.0    0.054    0.067    3.647    3.648
 make_images_data                  4110 15.4    0.045    0.048    2.959    3.585
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.031    3.489
 fft3d_ps                          1111 14.6    1.883    1.896    3.441    3.448
 wfi_extrapolate                     11  7.9    0.001    0.001    3.339    3.339
 calculate_dm_sparse                110  9.5    0.001    0.001    3.178    3.204
 multiply_cannon_sync_h2d          8220 15.4    3.122    3.152    3.122    3.152
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.004    3.013
 cp_fm_diag_elpa_base                48 14.0    2.456    2.657    2.989    2.989
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.866    2.870
 grid_collocate_task_list           110  9.6    2.692    2.706    2.692    2.706
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.654    2.669
 potential_pw2rs                    110 12.3    0.021    0.021    2.459    2.463
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.373    2.382
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.197    2.265
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.235    2.235
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.105    2.215
 mp_alltoall_d11v                  2046 13.8    2.020    2.077    2.020    2.077
 cp_fm_cholesky_decompose            22 10.9    1.956    1.976    1.956    1.976
 qs_create_task_list                 11  7.9    0.001    0.001    1.878    1.923
 generate_qs_task_list               11  8.9    0.730    0.784    1.878    1.922
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.906    1.909
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.053000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1239.909091, yerr=49.424791
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             632.651776E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175955383376
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  57761.
 MP_Allreduce        11084                    796.
 MP_Sync                87
 MP_Alltoall          2226                2529087.
 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    0.029  202.258  202.260
 qs_mol_dyn_low                       1  2.0    0.003    0.003  201.839  201.856
 qs_forces                           11  3.9    0.005    0.005  201.723  201.723
 qs_energies                         11  4.9    0.003    0.009  196.136  196.155
 scf_env_do_scf                      11  5.9    0.001    0.001  179.749  179.754
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  159.428  159.430
 dbcsr_multiply_generic            2507 12.6    0.177    0.183  122.861  123.305
 velocity_verlet                     10  3.0    0.001    0.002  121.964  121.965
 qs_scf_new_mos                     117  7.6    0.001    0.001  120.261  120.492
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  120.260  120.491
 ot_scf_mini                        117  9.6    0.003    0.003  113.700  113.954
 multiply_cannon                   2507 13.6    0.238    0.249  100.889  102.362
 multiply_cannon_loop              2507 14.6    2.314    2.422   98.709  100.173
 ot_mini                            117 10.6    0.001    0.001   64.033   64.276
 multiply_cannon_multrec          60168 15.6   32.509   35.304   41.967   43.902
 qs_ot_get_derivative               117 11.6    0.001    0.001   38.974   39.217
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.585   34.116
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.584   34.115
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.155   30.618
 mp_waitall_1                    267128 16.5   27.041   30.195   27.041   30.195
 multiply_cannon_sync_h2d         60168 15.6   27.313   30.027   27.313   30.027
 qs_ot_get_p                        128 10.4    0.001    0.001   27.675   28.049
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.537   25.229
 apply_single                       128 13.6    0.001    0.001   24.537   25.229
 ot_diis_step                       117 11.6    0.007    0.008   24.830   24.832
 qs_ot_p2m_diag                      83 11.4    0.079    0.092   21.239   21.351
 init_scf_loop                       11  6.9    0.000    0.000   20.247   20.248
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   18.845   18.845
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   17.752   17.984
 multiply_cannon_metrocomm3       60168 15.6    0.120    0.126   14.938   17.172
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   15.926   15.954
 cp_fm_diag_elpa_base                83 14.4   15.861   15.890   15.922   15.951
 prepare_preconditioner              11  7.9    0.000    0.000   15.670   15.708
 make_preconditioner                 11  8.9    0.000    0.000   15.670   15.708
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.929   15.115
 make_m2s                          5014 13.6    0.104    0.114   13.662   14.100
 make_images                       5014 14.6    0.396    0.415   13.478   13.929
 sum_up_and_integrate               128 10.3    0.002    0.004   13.892   13.905
 integrate_v_rspace                 128 11.3    0.003    0.004   13.833   13.849
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.924   13.081
 calculate_rho_elec                 128  8.7    0.045    0.064   12.923   13.080
 init_scf_run                        11  5.9    0.000    0.001   12.245   12.246
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.245   12.245
 dbcsr_mm_accdrv_process         124484 16.2    4.405    4.760    8.994    9.611
 wfi_extrapolate                     11  7.9    0.001    0.001    9.065    9.065
 cp_fm_cholesky_invert               11 10.9    8.973    8.980    8.973    8.980
 mp_sum_l                          7950 12.9    7.031    8.614    7.031    8.614
 calculate_dm_sparse                128  9.5    0.001    0.001    8.372    8.462
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.112    8.255
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    7.743    7.836
 make_images_data                  5014 15.6    0.066    0.072    6.695    7.696
 pw_transfer                       1547 11.6    0.073    0.090    7.499    7.676
 multiply_cannon_metrocomm1       60168 15.6    0.098    0.103    5.736    7.644
 grid_integrate_task_list           128 12.3    7.041    7.499    7.041    7.499
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    7.297    7.464
 density_rs2pw                      128  9.7    0.006    0.007    6.636    7.306
 hybrid_alltoall_any               5200 16.5    0.293    2.271    5.846    7.113
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.656    6.667
 fft_wrap_pw1pw2_140                523 13.2    0.859    0.898    6.445    6.608
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.806    5.952
 fft3d_ps                          1291 14.7    2.192    2.855    5.299    5.633
 mp_alltoall_d11v                  2415 14.1    4.196    5.308    4.196    5.308
 grid_collocate_task_list           128  9.7    4.842    5.296    4.842    5.296
 cp_fm_cholesky_decompose            22 10.9    4.531    4.543    4.531    4.543
 potential_pw2rs                    128 12.3    0.009    0.010    4.411    4.428
 mp_sum_d                          4472 12.1    3.398    4.426    3.398    4.426
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=202.260000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.818182, yerr=6.952020
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/16/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                      2.183246E+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               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             846.913536E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+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            1463834560144
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58357.
 MP_Allreduce        11058                    960.
 MP_Sync                87
 MP_Alltoall          1969                5051614.
 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    0.014    0.032  187.318  187.322
 qs_mol_dyn_low                       1  2.0    0.003    0.006  186.933  186.947
 qs_forces                           11  3.9    0.004    0.005  186.844  186.848
 qs_energies                         11  4.9    0.002    0.009  180.120  180.133
 scf_env_do_scf                      11  5.9    0.001    0.001  163.690  163.700
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  131.229  131.232
 velocity_verlet                     10  3.0    0.001    0.002  117.715  117.717
 dbcsr_multiply_generic            2507 12.6    0.188    0.194   96.644   97.924
 qs_scf_new_mos                     117  7.6    0.001    0.001   93.111   93.696
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   93.111   93.695
 ot_scf_mini                        117  9.6    0.004    0.004   88.325   88.978
 multiply_cannon                   2507 13.6    0.501    0.557   76.708   80.891
 multiply_cannon_loop              2507 14.6    1.560    1.632   73.850   76.799
 ot_mini                            117 10.6    0.001    0.001   49.808   50.409
 mp_waitall_1                    214728 16.6   23.697   36.982   23.697   36.982
 multiply_cannon_multrec          30084 15.6   21.040   24.921   31.624   35.833
 rebuild_ks_matrix                  128  8.3    0.001    0.001   31.980   32.604
 qs_ks_build_kohn_sham_matrix       128  9.3    0.049    0.092   31.979   32.603
 init_scf_loop                       11  6.9    0.001    0.003   32.373   32.374
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.757   29.319
 multiply_cannon_metrocomm3       30084 15.6    0.099    0.104   15.522   28.851
 qs_ot_get_derivative               117 11.6    0.001    0.002   27.902   28.532
 prepare_preconditioner              11  7.9    0.000    0.000   28.059   28.142
 make_preconditioner                 11  8.9    0.000    0.000   28.059   28.142
 make_full_inverse_cholesky          11  9.9    0.000    0.000   26.734   27.271
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.032   23.205
 apply_single                       128 13.6    0.001    0.001   22.032   23.205
 ot_diis_step                       117 11.6    0.014    0.015   21.728   21.730
 qs_ot_get_p                        128 10.4    0.001    0.001   20.730   21.483
 multiply_cannon_sync_h2d         30084 15.6   18.081   21.011   18.081   21.011
 cp_fm_cholesky_invert               11 10.9   16.290   16.302   16.290   16.302
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   15.918   15.951
 make_m2s                          5014 13.6    0.087    0.094   14.060   15.146
 make_images                       5014 14.6    1.166    1.374   13.844   14.932
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   14.726   14.726
 sum_up_and_integrate               128 10.3    0.002    0.004   13.864   13.892
 integrate_v_rspace                 128 11.3    0.003    0.003   13.804   13.834
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.237   13.269
 calculate_rho_elec                 128  8.7    0.087    0.103   13.236   13.269
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   11.587   11.627
 cp_fm_diag_elpa_base                83 14.4   11.337   11.432   11.581   11.616
 init_scf_run                        11  5.9    0.000    0.001   11.605   11.607
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   11.605   11.607
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003   11.041   11.517
 multiply_cannon_metrocomm4       27577 15.6    0.098    0.112    3.829   10.885
 dbcsr_mm_accdrv_process          62242 16.2    5.393    6.053   10.034   10.624
 mp_irecv_dv                      69486 16.3    3.630   10.477    3.630   10.477
 make_images_data                  5014 15.6    0.067    0.077    8.205    9.622
 hybrid_alltoall_any               5200 16.5    0.348    1.545    6.995    8.955
 pw_transfer                       1547 11.6    0.085    0.094    8.493    8.555
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.271    8.335
 wfi_extrapolate                     11  7.9    0.001    0.001    8.280    8.280
 grid_integrate_task_list           128 12.3    7.177    7.575    7.177    7.575
 fft_wrap_pw1pw2_140                523 13.2    0.934    0.965    7.351    7.422
 density_rs2pw                      128  9.7    0.006    0.006    6.951    7.318
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.242    7.024
 cp_fm_cholesky_decompose            22 10.9    6.802    6.897    6.802    6.897
 calculate_dm_sparse                128  9.5    0.001    0.001    6.439    6.588
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.260    6.269
 mp_sum_l                          7950 12.9    4.087    6.235    4.087    6.235
 fft3d_ps                          1291 14.7    2.828    3.003    5.826    5.887
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.360    5.532
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.353    5.424
 grid_collocate_task_list           128  9.7    5.007    5.362    5.007    5.362
 mp_alltoall_d11v                  2415 14.1    4.108    4.603    4.108    4.603
 potential_pw2rs                    128 12.3    0.015    0.018    4.387    4.404
 mp_allgather_i34                  2507 14.6    1.376    4.368    1.376    4.368
 mp_sum_d                          4467 12.1    2.624    3.985    2.624    3.985
 dbcsr_complete_redistribute        395 12.7    0.779    0.857    3.145    3.982
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.322000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=805.909091, yerr=3.527929
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       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       11528891191296       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                        93.514751E+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                         6755938624       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             936.431616E+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             931530938576
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58351.
 MP_Allreduce        11057                   1000.
 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    0.010    0.027  173.598  173.600
 qs_mol_dyn_low                       1  2.0    0.003    0.003  173.171  173.225
 qs_forces                           11  3.9    0.004    0.005  173.061  173.063
 qs_energies                         11  4.9    0.006    0.007  166.535  166.542
 scf_env_do_scf                      11  5.9    0.001    0.001  151.175  151.178
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  116.430  116.432
 velocity_verlet                     10  3.0    0.001    0.002  111.546  111.549
 dbcsr_multiply_generic            2507 12.6    0.185    0.189   81.532   82.548
 qs_scf_new_mos                     117  7.6    0.001    0.001   79.588   79.945
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   79.587   79.944
 ot_scf_mini                        117  9.6    0.003    0.004   75.365   75.774
 multiply_cannon                   2507 13.6    0.504    0.528   61.832   66.342
 multiply_cannon_loop              2507 14.6    1.126    1.184   59.148   61.466
 ot_mini                            117 10.6    0.001    0.001   42.410   42.822
 init_scf_loop                       11  6.9    0.000    0.000   34.647   34.649
 mp_waitall_1                    170520 16.6   24.800   34.534   24.800   34.534
 prepare_preconditioner              11  7.9    0.000    0.000   30.670   30.717
 make_preconditioner                 11  8.9    0.000    0.000   30.670   30.717
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.028   30.543
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.018   30.027   30.543
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.283   29.725
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.069   27.545
 multiply_cannon_multrec          20056 15.6   13.075   16.349   22.389   25.538
 multiply_cannon_metrocomm3       20056 15.6    0.062    0.067   15.447   24.717
 qs_ot_get_derivative               117 11.6    0.002    0.002   22.764   23.167
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.795   20.692
 apply_single                       128 13.6    0.001    0.001   19.794   20.692
 ot_diis_step                       117 11.6    0.018    0.018   19.539   19.540
 qs_ot_get_p                        128 10.4    0.001    0.001   18.356   18.840
 make_m2s                          5014 13.6    0.078    0.084   14.754   15.478
 make_images                       5014 14.6    1.149    1.246   14.519   15.245
 multiply_cannon_sync_h2d         20056 15.6   13.555   15.169   13.555   15.169
 cp_fm_cholesky_invert               11 10.9   14.224   14.233   14.224   14.233
 qs_ot_p2m_diag                      83 11.4    0.265    0.271   14.170   14.180
 sum_up_and_integrate               128 10.3    0.002    0.003   13.879   13.906
 integrate_v_rspace                 128 11.3    0.003    0.003   13.819   13.846
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.478   13.514
 calculate_rho_elec                 128  8.7    0.129    0.143   13.477   13.513
 cp_dbcsr_syevd                      83 12.4    0.006    0.007   13.124   13.125
 init_scf_run                        11  5.9    0.000    0.001   10.358   10.359
 scf_env_initial_rho_setup           11  6.9    0.002    0.002   10.358   10.358
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.956    9.978
 make_images_data                  5014 15.6    0.064    0.074    8.897    9.975
 cp_fm_diag_elpa_base                83 14.4    9.544    9.714    9.952    9.973
 multiply_cannon_metrocomm4       17549 15.6    0.064    0.073    3.487    9.594
 hybrid_alltoall_any               5200 16.5    0.449    2.039    7.614    9.519
 mp_irecv_dv                      50230 16.2    3.358    9.325    3.358    9.325
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.976    9.284
 dbcsr_mm_accdrv_process          41502 16.2    5.625    5.918    8.768    8.918
 pw_transfer                       1547 11.6    0.084    0.103    8.715    8.813
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    8.492    8.597
 grid_integrate_task_list           128 12.3    7.292    7.803    7.292    7.803
 fft_wrap_pw1pw2_140                523 13.2    1.057    1.104    7.554    7.669
 wfi_extrapolate                     11  7.9    0.001    0.001    7.388    7.388
 cp_fm_upper_to_full                105 14.8    5.736    7.306    5.736    7.306
 density_rs2pw                      128  9.7    0.005    0.006    6.868    7.295
 cp_fm_cholesky_decompose            22 10.9    7.257    7.280    7.257    7.280
 dbcsr_complete_redistribute        395 12.7    1.165    1.192    4.564    6.305
 calculate_dm_sparse                128  9.5    0.001    0.001    5.810    5.915
 fft3d_ps                          1291 14.7    2.814    3.053    5.811    5.907
 grid_collocate_task_list           128  9.7    5.147    5.530    5.147    5.530
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.409    5.413
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.541    5.231
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.417    5.159
 mp_alltoall_d11v                  2415 14.1    4.250    4.774    4.250    4.774
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.537    4.668
 mp_sum_l                          7950 12.9    3.109    4.410    3.109    4.410
 potential_pw2rs                    128 12.3    0.020    0.022    4.323    4.333
 mp_allgather_i34                  2507 14.6    1.183    4.290    1.183    4.290
 transfer_fm_to_dbcsr                11  9.9    0.019    0.023    2.367    4.098
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.966    3.994
 mp_alltoall_i22                    716 14.1    1.960    3.860    1.960    3.860
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    3.732    3.733
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.456    3.495
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=173.600000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.909091, yerr=4.925897
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.353791E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5977344       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.154015E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1143192
 MPI messages size (bytes):
  total size                         2.023815E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.770320E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              319024              36042702848
    131072 < size <=  4194304              715736             785529176064
   4194304 < size <= 16777216               70320             665379475120
  16777216 < size                           30720             536870912000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58205.
 MP_Allreduce        11082                   1082.
 MP_Sync                87
 MP_Alltoall          1712               12503107.
 MP_SendRecv          5888                  75008.
 MP_ISendRecv         5888                  75008.
 MP_Wait             22442
 MP_ISend            14952                 244818.
 MP_IRecv            14952                 244818.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.010    0.032  186.927  186.929
 qs_mol_dyn_low                       1  2.0    0.003    0.003  186.562  186.576
 qs_forces                           11  3.9    0.004    0.004  186.431  186.438
 qs_energies                         11  4.9    0.001    0.002  179.338  179.347
 scf_env_do_scf                      11  5.9    0.001    0.001  162.784  162.796
 velocity_verlet                     10  3.0    0.004    0.006  124.225  124.228
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  116.441  116.441
 dbcsr_multiply_generic            2507 12.6    0.193    0.198   80.243   80.927
 qs_scf_new_mos                     117  7.6    0.001    0.001   80.300   80.644
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   80.300   80.643
 ot_scf_mini                        117  9.6    0.003    0.004   75.762   76.094
 multiply_cannon                   2507 13.6    0.550    0.580   55.870   58.692
 multiply_cannon_loop              2507 14.6    1.838    1.909   52.155   53.777
 init_scf_loop                       11  6.9    0.000    0.000   46.222   46.223
 ot_mini                            117 10.6    0.001    0.001   42.858   43.198
 prepare_preconditioner              11  7.9    0.000    0.000   42.142   42.165
 make_preconditioner                 11  8.9    0.000    0.000   42.142   42.165
 make_full_inverse_cholesky          11  9.9    0.011    0.022   35.652   40.741
 multiply_cannon_multrec          30084 15.6   13.478   18.937   26.355   31.530
 rebuild_ks_matrix                  128  8.3    0.001    0.001   29.197   29.461
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.019   29.197   29.460
 mp_waitall_1                    147882 16.7   17.015   26.842   17.015   26.842
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.349   26.581
 qs_ot_get_derivative               117 11.6    0.001    0.002   23.161   23.498
 make_m2s                          5014 13.6    0.092    0.097   19.990   21.163
 make_images                       5014 14.6    1.944    2.228   19.681   20.856
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   19.124   19.726
 apply_single                       128 13.6    0.001    0.001   19.123   19.726
 ot_diis_step                       117 11.6    0.017    0.018   19.578   19.579
 qs_ot_get_p                        128 10.4    0.001    0.001   19.064   19.432
 cp_fm_upper_to_full                105 14.8   11.594   17.083   11.594   17.083
 cp_fm_cholesky_invert               11 10.9   15.935   15.944   15.935   15.944
 multiply_cannon_metrocomm3       30084 15.6    0.049    0.052    6.493   15.115
 qs_ot_p2m_diag                      83 11.4    0.342    0.389   14.909   14.960
 sum_up_and_integrate               128 10.3    0.002    0.003   13.945   13.973
 integrate_v_rspace                 128 11.3    0.003    0.003   13.885   13.915
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.684   13.736
 calculate_rho_elec                 128  8.7    0.170    0.186   13.683   13.735
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   13.513   13.515
 dbcsr_complete_redistribute        395 12.7    1.498    1.622    9.204   13.037
 dbcsr_mm_accdrv_process          62264 16.2    8.387    9.242   12.445   12.911
 make_images_data                  5014 15.6    0.065    0.072   10.655   12.411
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    7.840   11.641
 multiply_cannon_sync_h2d         30084 15.6   10.465   11.499   10.465   11.499
 hybrid_alltoall_any               5200 16.5    0.530    2.213    9.679   11.253
 init_scf_run                        11  5.9    0.000    0.001   10.667   10.668
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.666   10.668
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   10.302   10.316
 cp_fm_diag_elpa_base                83 14.4    9.332    9.667   10.296   10.308
 transfer_fm_to_dbcsr                11  9.9    0.002    0.016    6.468   10.152
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    9.713    9.961
 mp_alltoall_i22                    716 14.1    5.681    9.405    5.681    9.405
 pw_transfer                       1547 11.6    0.085    0.102    9.141    9.220
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.916    9.004
 fft_wrap_pw1pw2_140                523 13.2    1.246    1.296    7.950    8.033
 grid_integrate_task_list           128 12.3    7.529    7.772    7.529    7.772
 wfi_extrapolate                     11  7.9    0.001    0.001    7.612    7.612
 cp_fm_cholesky_decompose            22 10.9    7.430    7.512    7.430    7.512
 multiply_cannon_metrocomm4       25070 15.6    0.079    0.090    2.851    7.480
 mp_irecv_dv                      76098 16.2    2.699    7.199    2.699    7.199
 density_rs2pw                      128  9.7    0.005    0.006    6.773    7.079
 calculate_dm_sparse                128  9.5    0.001    0.001    6.216    6.290
 fft3d_ps                          1291 14.7    2.992    3.091    5.968    6.060
 grid_collocate_task_list           128  9.7    5.283    5.727    5.283    5.727
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.426    5.468
 mp_alltoall_d11v                  2415 14.1    4.884    5.367    4.884    5.367
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.494    4.599
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.345    4.420
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    4.411    4.412
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.231    4.314
 potential_pw2rs                    128 12.3    0.022    0.023    4.260    4.269
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.929000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1089.454545, yerr=19.592966
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/19/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                      5.820057E+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               1944496       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3448.5
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.548034E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  238560
 MPI messages size (bytes):
  total size                         1.321104E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.537828E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              112800              59139686400
   4194304 < size <= 16777216              104112             545846722560
  16777216 < size                           20064             716108490000
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8852                     52.
 MP_Alltoall          9584                 804353.
 MP_ISend            39716                2104723.
 MP_IRecv            39716                2103824.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3981                  58503.
 MP_Allreduce        11030                   1168.
 MP_Sync                86
 MP_Alltoall          1700               18828162.
 MP_SendRecv          3810                 122880.
 MP_ISendRecv         3810                 122880.
 MP_Wait             16000
 MP_ISend            10600                 423612.
 MP_IRecv            10600                 423612.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.033  168.493  168.494
 qs_mol_dyn_low                       1  2.0    0.003    0.003  168.110  168.125
 qs_forces                           11  3.9    0.004    0.004  168.018  168.020
 qs_energies                         11  4.9    0.002    0.002  160.571  160.579
 scf_env_do_scf                      11  5.9    0.001    0.001  143.465  143.481
 velocity_verlet                     10  3.0    0.002    0.002  109.952  109.956
 scf_env_do_scf_inner_loop          116  6.6    0.004    0.009  107.926  107.928
 dbcsr_multiply_generic            2485 12.5    0.182    0.189   71.666   72.110
 qs_scf_new_mos                     116  7.6    0.001    0.001   71.207   71.308
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   71.206   71.308
 ot_scf_mini                        116  9.6    0.003    0.003   66.848   66.934
 multiply_cannon                   2485 13.5    0.556    0.577   53.362   56.767
 multiply_cannon_loop              2485 14.5    0.799    0.831   50.485   51.352
 ot_mini                            116 10.6    0.001    0.001   37.635   37.721
 init_scf_loop                       11  6.9    0.000    0.000   35.389   35.391
 prepare_preconditioner              11  7.9    0.000    0.000   31.487   31.515
 make_preconditioner                 11  8.9    0.000    0.000   31.487   31.515
 mp_waitall_1                    124680 16.7   24.317   30.511   24.317   30.511
 make_full_inverse_cholesky          11  9.9    0.014    0.025   29.370   29.649
 rebuild_ks_matrix                  127  8.3    0.001    0.001   28.976   29.062
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   28.975   29.061
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.381   26.462
 multiply_cannon_multrec           9940 15.5   10.316   14.260   18.483   21.370
 qs_ot_get_derivative               116 11.6    0.002    0.002   20.842   20.942
 multiply_cannon_metrocomm3        9940 15.5    0.024    0.026   12.445   19.457
 cp_fm_cholesky_invert               11 10.9   17.937   17.943   17.937   17.943
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   16.844   16.984
 apply_single                       127 13.6    0.001    0.001   16.844   16.983
 qs_ot_get_p                        127 10.4    0.001    0.001   16.720   16.828
 ot_diis_step                       116 11.6    0.019    0.020   16.722   16.723
 make_m2s                          4970 13.5    0.064    0.068   14.515   15.318
 make_images                       4970 14.5    2.146    2.573   14.211   15.007
 qs_rho_update_rho_low              127  7.7    0.001    0.001   14.113   14.135
 calculate_rho_elec                 127  8.7    0.252    0.262   14.113   14.134
 sum_up_and_integrate               127 10.3    0.002    0.002   14.080   14.129
 integrate_v_rspace                 127 11.3    0.004    0.004   14.021   14.070
 qs_ot_p2m_diag                      82 11.4    0.489    0.494   12.976   12.994
 cp_dbcsr_syevd                      82 12.4    0.006    0.006   11.830   11.830
 multiply_cannon_sync_h2d          9940 15.5   10.809   11.180   10.809   11.180
 init_scf_run                        11  5.9    0.000    0.001   10.257   10.258
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.257   10.257
 pw_transfer                       1535 11.6    0.084    0.094    9.788    9.818
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.010    9.568    9.605
 hybrid_alltoall_any               5155 16.4    0.833    3.747    8.244    9.600
 make_images_data                  4970 15.5    0.054    0.065    8.351    9.592
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.019    9.031
 cp_fm_diag_elpa_base                82 14.4    8.786    8.860    9.016    9.028
 dbcsr_mm_accdrv_process          20590 16.1    3.667    5.073    7.817    8.540
 fft_wrap_pw1pw2_140                519 13.2    1.655    1.688    8.493    8.531
 grid_integrate_task_list           127 12.3    7.717    8.104    7.717    8.104
 cp_fm_cholesky_decompose            22 10.9    7.862    7.981    7.862    7.981
 qs_ot_get_derivative_diag           76 12.4    0.002    0.003    7.868    7.939
 wfi_extrapolate                     11  7.9    0.001    0.001    7.285    7.285
 density_rs2pw                      127  9.7    0.005    0.005    6.874    7.279
 multiply_cannon_metrocomm1        9940 15.5    0.030    0.030    4.291    6.996
 fft3d_ps                          1281 14.7    3.112    3.212    6.054    6.084
 calculate_dm_sparse                127  9.5    0.001    0.001    6.004    6.070
 grid_collocate_task_list           127  9.7    5.527    5.801    5.527    5.801
 dbcsr_complete_redistribute        393 12.7    2.108    2.171    5.193    5.477
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    5.284    5.285
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.083    5.097
 mp_alltoall_d11v                  2401 14.1    4.597    4.969    4.597    4.969
 mp_allgather_i34                  2485 14.5    1.079    4.475    1.079    4.475
 potential_pw2rs                    127 12.3    0.025    0.026    4.314    4.321
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.238    4.300
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.020    4.081
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.599    3.920
 copy_fm_to_dbcsr                   208 11.6    0.002    0.002    3.371    3.696
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.522    3.552
 multiply_cannon_metrocomm4        7455 15.5    0.025    0.028    1.703    3.512
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.486    3.495
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.408    3.489
 mp_irecv_dv                      28618 15.9    1.665    3.434    1.665    3.434
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.494000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1461.909091, yerr=32.038200
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444702699520       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.606413E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks               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               3.166966E+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                      11.342275E+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             716108580288
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4003                  59121.
 MP_Allreduce        11085                   1504.
 MP_Sync                86
 MP_Alltoall          1700               36954383.
 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    0.019    0.040  289.916  289.918
 qs_mol_dyn_low                       1  2.0    0.003    0.003  289.397  289.410
 qs_forces                           11  3.9    0.005    0.005  289.298  289.305
 qs_energies                         11  4.9    0.045    0.049  280.391  280.398
 scf_env_do_scf                      11  5.9    0.001    0.001  257.926  257.935
 velocity_verlet                     10  3.0    0.002    0.002  209.860  209.868
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  132.673  132.675
 init_scf_loop                       11  6.9    0.000    0.000  124.986  124.990
 prepare_preconditioner              11  7.9    0.000    0.000  120.120  120.141
 make_preconditioner                 11  8.9    0.000    0.000  120.120  120.141
 make_full_inverse_cholesky          11  9.9    0.038    0.039   95.071  117.290
 qs_scf_new_mos                     116  7.6    0.001    0.001   88.250   88.290
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   88.249   88.289
 ot_scf_mini                        116  9.6    0.004    0.004   83.437   83.441
 dbcsr_multiply_generic            2485 12.5    0.215    0.226   80.849   81.311
 cp_fm_upper_to_full                104 14.8   53.143   77.260   53.143   77.260
 multiply_cannon                   2485 13.5    0.670    0.708   58.201   59.723
 multiply_cannon_loop              2485 14.5    1.039    1.075   54.211   55.398
 dbcsr_complete_redistribute        393 12.7    3.986    4.026   30.879   44.608
 ot_mini                            116 10.6    0.001    0.001   43.422   43.427
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002   27.433   41.154
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   25.007   38.538
 mp_alltoall_i22                    712 14.1   22.776   36.633   22.776   36.633
 rebuild_ks_matrix                  127  8.3    0.001    0.001   34.498   34.505
 qs_ks_build_kohn_sham_matrix       127  9.3    0.018    0.018   34.497   34.505
 cp_fm_cholesky_invert               11 10.9   32.942   32.949   32.942   32.949
 qs_ks_update_qs_env                127  7.6    0.001    0.001   31.984   32.005
 mp_waitall_1                    102768 16.8   27.437   31.847   27.437   31.847
 qs_ot_get_p                        127 10.4    0.001    0.001   25.058   25.100
 qs_ot_get_derivative               116 11.6    0.002    0.002   24.302   24.306
 qs_ot_p2m_diag                      82 11.4    0.869    0.873   21.072   21.100
 make_m2s                          4970 13.5    0.073    0.075   18.233   19.708
 multiply_cannon_metrocomm3        9940 15.5    0.025    0.025   18.530   19.694
 cp_dbcsr_syevd                      82 12.4    0.006    0.007   19.302   19.303
 make_images                       4970 14.5    3.047    3.253   17.757   19.231
 ot_diis_step                       116 11.6    0.022    0.022   19.095   19.096
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   18.457   18.536
 apply_single                       127 13.6    0.001    0.001   18.456   18.535
 multiply_cannon_multrec           9940 15.5   10.176   12.000   17.890   17.953
 qs_rho_update_rho_low              127  7.7    0.001    0.001   17.159   17.172
 calculate_rho_elec                 127  8.7    0.475    0.476   17.158   17.172
 sum_up_and_integrate               127 10.3    0.002    0.002   16.360   16.453
 integrate_v_rspace                 127 11.3    0.004    0.004   16.298   16.392
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   16.190   16.190
 cp_fm_diag_elpa_base                82 14.4   11.802   13.484   16.186   16.186
 multiply_cannon_sync_h2d          9940 15.5   14.189   14.260   14.189   14.260
 pw_transfer                       1535 11.6    0.094    0.095   13.014   13.020
 hybrid_alltoall_any               5155 16.4    1.306    3.028   10.504   12.792
 fft_wrap_pw1pw2                   1281 12.7    0.011    0.011   12.778   12.785
 make_images_data                  4970 15.5    0.063    0.069   10.228   12.370
 init_scf_run                        11  5.9    0.000    0.001   12.077   12.080
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.077   12.080
 fft_wrap_pw1pw2_140                519 13.2    3.185    3.227   11.381   11.397
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.545    9.548
 dbcsr_mm_accdrv_process          20590 16.0    4.192    5.988    7.466    9.300
 wfi_extrapolate                     11  7.9    0.001    0.001    8.907    8.907
 cp_fm_cholesky_decompose            22 10.9    8.781    8.810    8.781    8.810
 grid_integrate_task_list           127 12.3    8.499    8.698    8.499    8.698
 density_rs2pw                      127  9.7    0.005    0.005    8.245    8.295
 qs_energies_init_hamiltonians       11  5.9    0.038    0.050    8.204    8.205
 fft3d_ps                          1281 14.7    3.935    3.945    7.292    7.357
 mp_alltoall_d11v                  2401 14.1    6.838    6.983    6.838    6.983
 calculate_dm_sparse                127  9.5    0.001    0.001    6.665    6.719
 grid_collocate_task_list           127  9.7    6.367    6.442    6.367    6.442
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.289    6.340
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    6.064    6.154
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.918000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2879.909091, yerr=150.292717
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               1.260827E+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               12289157.
 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    0.011    0.029   84.905   84.906
 qs_energies                          1  2.0    0.000    0.000   84.468   84.476
 ls_scf                               1  3.0    0.000    0.000   83.560   83.567
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.486   72.645
 multiply_cannon                    111  7.7    0.017    0.020   55.850   57.194
 multiply_cannon_loop               111  8.7    0.223    0.240   52.404   53.730
 ls_scf_main                          1  4.0    0.000    0.000   52.172   52.172
 density_matrix_trs4                  2  5.0    0.002    0.003   46.671   46.754
 ls_scf_init_scf                      1  4.0    0.000    0.001   28.364   28.366
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.262   27.303
 mp_waitall_1                     11031 10.9   22.349   25.487   22.349   25.487
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.020   25.040
 multiply_cannon_multrec           2664  9.7    8.158    8.893   15.526   17.244
 multiply_cannon_sync_h2d          2664  9.7   13.512   15.088   13.512   15.088
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.620   13.549
 make_m2s                           222  7.7    0.009    0.011   13.002   13.481
 make_images                        222  8.7    0.097    0.108   12.980   13.462
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.527    8.900
 make_images_data                   222  9.7    0.004    0.005    7.536    8.083
 dbcsr_mm_accdrv_process           4760 10.4    0.587    0.705    6.987    7.957
 hybrid_alltoall_any                227 10.6    0.216    1.852    6.554    7.952
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.202    7.081    6.202    7.081
 calculate_norms                   4752  9.8    5.507    6.128    5.507    6.128
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.998    5.120
 mp_sum_l                           887  5.1    3.091    4.565    3.091    4.565
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.326    3.636
 make_images_sizes                  222  9.7    0.000    0.000    0.764    3.588
 mp_alltoall_i44                    222 10.7    0.764    3.588    0.764    3.588
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.056    3.491
 mp_irecv_dv                       6231 10.9    2.041    3.470    2.041    3.470
 arnoldi_extremal                     4  6.8    0.000    0.000    3.259    3.280
 arnoldi_normal_ev                    4  7.8    0.001    0.004    3.259    3.280
 build_subspace                      16  8.4    0.009    0.012    3.169    3.171
 ls_scf_post                          1  4.0    0.000    0.000    3.024    3.031
 ls_scf_store_result                  1  5.0    0.000    0.000    2.849    2.890
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.348    2.860
 dbcsr_merge_single_wm              555 10.7    0.469    0.603    2.340    2.851
 make_images_pack                   222  9.7    2.209    2.629    2.211    2.631
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.335    2.591
 dbcsr_sort_data                    658 11.4    2.127    2.580    2.127    2.580
 dbcsr_matrix_vector_mult_local     304 10.0    2.071    2.477    2.073    2.479
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.292    2.368
 buffer_matrices_ensure_size        222  8.7    1.792    2.160    1.792    2.160
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.764    1.765
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.755    1.756
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.755    1.756
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.906000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               2.173202E+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    0.020    0.038   90.088   90.089
 qs_energies                          1  2.0    0.000    0.000   89.614   89.619
 ls_scf                               1  3.0    0.000    0.000   88.246   88.250
 dbcsr_multiply_generic             111  6.7    0.015    0.016   74.408   74.729
 multiply_cannon                    111  7.7    0.027    0.038   52.752   57.148
 ls_scf_main                          1  4.0    0.000    0.000   54.763   54.767
 multiply_cannon_loop               111  8.7    0.135    0.145   49.901   53.472
 density_matrix_trs4                  2  5.0    0.002    0.003   49.141   49.359
 mp_waitall_1                      9105 10.9   20.752   30.923   20.752   30.923
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.856   29.857
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.634   28.752
 multiply_cannon_multrec           1332  9.7   13.305   17.728   22.560   28.070
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.236   26.250
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.570   21.324
 make_m2s                           222  7.7    0.006    0.007   15.074   15.676
 make_images                        222  8.7    1.369    1.699   15.043   15.647
 dbcsr_mm_accdrv_process           4041 10.4    0.361    0.526    8.851   10.388
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.371    9.862    8.371    9.862
 make_images_data                   222  9.7    0.004    0.005    8.719    9.681
 hybrid_alltoall_any                227 10.6    0.541    2.551    8.066    9.487
 mp_sum_l                           887  5.1    5.095    8.302    5.095    8.302
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.183    8.126
 mp_irecv_dv                       3311 11.0    3.164    8.068    3.164    8.068
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.938    6.772
 calculate_norms                   2376  9.8    6.060    6.660    6.060    6.660
 multiply_cannon_sync_h2d          1332  9.7    4.930    6.121    4.930    6.121
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.893    5.107
 arnoldi_extremal                     4  6.8    0.000    0.000    4.586    4.598
 arnoldi_normal_ev                    4  7.8    0.002    0.006    4.586    4.598
 build_subspace                      16  8.4    0.014    0.021    4.343    4.346
 ls_scf_post                          1  4.0    0.000    0.000    3.628    3.632
 ls_scf_store_result                  1  5.0    0.000    0.000    3.377    3.451
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.126    3.360
 dbcsr_matrix_vector_mult_local     304 10.0    2.744    3.227    2.746    3.229
 mp_allgather_i34                   111  8.7    0.837    3.108    0.837    3.108
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.108    2.696
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.585    2.667
 dbcsr_data_new                    4174 10.1    2.116    2.416    2.116    2.416
 make_images_pack                   222  9.7    1.822    2.113    1.825    2.116
 dbcsr_sort_data                    436 11.2    1.841    2.063    1.841    2.063
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.843    1.845
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.830    1.832
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.830    1.832
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.089000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               2.884502E+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    0.027    0.047   93.575   93.578
 qs_energies                          1  2.0    0.000    0.003   92.968   92.974
 ls_scf                               1  3.0    0.000    0.003   90.668   90.673
 dbcsr_multiply_generic             111  6.7    0.016    0.019   75.456   75.735
 ls_scf_main                          1  4.0    0.000    0.003   56.470   56.474
 multiply_cannon                    111  7.7    0.037    0.110   52.094   56.303
 multiply_cannon_loop               111  8.7    0.116    0.133   49.333   53.317
 density_matrix_trs4                  2  5.0    0.002    0.004   50.609   50.759
 mp_waitall_1                      7281 11.0   23.611   33.291   23.611   33.291
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.501   30.508
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.317   29.378
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.976   26.984
 multiply_cannon_multrec            888  9.7   12.643   15.303   21.192   24.462
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   10.993   23.030
 make_m2s                           222  7.7    0.006    0.007   16.438   17.178
 make_images                        222  8.7    1.586    1.850   16.400   17.138
 make_images_data                   222  9.7    0.004    0.004    9.449   10.668
 hybrid_alltoall_any                227 10.6    0.642    2.956    8.891   10.325
 dbcsr_mm_accdrv_process           3754 10.4    0.303    0.486    8.070    9.286
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.637    8.800    7.637    8.800
 mp_sum_l                           887  5.1    5.233    8.657    5.233    8.657
 multiply_cannon_sync_h2d           888  9.7    6.039    7.230    6.039    7.230
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.817    7.046
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.081    6.978
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.491    6.915
 mp_irecv_dv                       2335 11.1    2.476    6.860    2.476    6.860
 arnoldi_extremal                     4  6.8    0.000    0.000    5.043    5.055
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.043    5.055
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.704    4.928
 build_subspace                      16  8.4    0.014    0.020    4.744    4.749
 calculate_norms                   1584  9.8    4.340    4.717    4.340    4.717
 mp_allgather_i34                   111  8.7    0.880    3.765    0.880    3.765
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.420    3.759
 ls_scf_post                          1  4.0    0.000    0.002    3.697    3.702
 dbcsr_matrix_vector_mult_local     304 10.0    3.024    3.604    3.026    3.606
 ls_scf_store_result                  1  5.0    0.000    0.000    3.433    3.520
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.831    2.929
 dbcsr_data_new                    4116  9.9    2.096    2.460    2.096    2.460
 make_images_sizes                  222  9.7    0.000    0.000    1.189    2.384
 mp_alltoall_i44                    222 10.7    1.189    2.384    1.189    2.384
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.292    2.292
 dbcsr_sort_data                    325 11.1    1.843    2.144    1.843    2.144
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.887    1.894
 make_images_pack                   222  9.7    1.625    1.883    1.628    1.886
 dbcsr_finalize                     304  7.8    0.026    0.032    1.604    1.885
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.868    1.876
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.012    1.868    1.876
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=93.578000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2243.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               3.370643E+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    0.026    0.045   97.045   97.046
 qs_energies                          1  2.0    0.000    0.000   96.473   96.479
 ls_scf                               1  3.0    0.000    0.000   94.734   94.739
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.496   78.799
 ls_scf_main                          1  4.0    0.000    0.000   58.852   58.853
 multiply_cannon                    111  7.7    0.049    0.114   51.653   55.633
 density_matrix_trs4                  2  5.0    0.002    0.003   52.734   52.847
 multiply_cannon_loop               111  8.7    0.154    0.167   46.687   49.921
 ls_scf_init_scf                      1  4.0    0.000    0.001   32.633   32.635
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.404   31.492
 mp_waitall_1                      6369 11.0   22.877   29.715   22.877   29.715
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   28.915   28.925
 multiply_cannon_multrec           1332  9.7   14.140   17.121   22.021   25.060
 make_m2s                           222  7.7    0.007    0.008   21.225   22.558
 make_images                        222  8.7    3.140    3.598   21.174   22.510
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.369   16.257
 make_images_data                   222  9.7    0.004    0.004   11.871   13.462
 hybrid_alltoall_any                227 10.6    0.797    3.761   11.285   12.956
 dbcsr_mm_accdrv_process           3641 10.4    0.293    0.497    7.525    9.045
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.085    8.558    7.085    8.558
 mp_sum_l                           887  5.1    4.022    7.161    4.022    7.161
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.087    6.150
 mp_irecv_dv                       3229 10.9    2.061    6.065    2.061    6.065
 multiply_cannon_sync_h2d          1332  9.7    5.463    6.049    5.463    6.049
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.111    5.606
 arnoldi_extremal                     4  6.8    0.000    0.000    5.200    5.226
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.200    5.225
 build_subspace                      16  8.4    0.014    0.021    4.859    4.868
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.471    4.820
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.507    4.683
 calculate_norms                   2376  9.8    4.172    4.506    4.172    4.506
 mp_allgather_i34                   111  8.7    2.079    4.141    2.079    4.141
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.574    3.884
 dbcsr_matrix_vector_mult_local     304 10.0    3.190    3.706    3.192    3.708
 dbcsr_sort_data                    658 11.4    3.075    3.418    3.075    3.418
 ls_scf_post                          1  4.0    0.000    0.000    3.249    3.255
 dbcsr_special_finalize             555  9.7    0.006    0.008    2.819    3.199
 dbcsr_merge_single_wm              555 10.7    0.540    0.666    2.811    3.191
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.026    3.079
 ls_scf_store_result                  1  5.0    0.000    0.000    2.988    3.052
 dbcsr_data_release               10477 10.7    1.596    2.421    1.596    2.421
 dbcsr_finalize                     304  7.8    0.049    0.061    1.809    1.991
 buffer_matrices_ensure_size        222  8.7    1.594    1.966    1.594    1.966
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.046000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2710.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               4.754026E+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    0.034    0.054   92.509   92.510
 qs_energies                          1  2.0    0.000    0.000   90.896   90.902
 ls_scf                               1  3.0    0.000    0.000   88.895   88.901
 dbcsr_multiply_generic             111  6.7    0.017    0.019   70.453   70.666
 ls_scf_main                          1  4.0    0.000    0.000   56.230   56.230
 multiply_cannon                    111  7.7    0.093    0.163   52.191   55.837
 multiply_cannon_loop               111  8.7    0.087    0.094   49.649   51.102
 density_matrix_trs4                  2  5.0    0.002    0.003   49.215   49.279
 ls_scf_init_scf                      1  4.0    0.000    0.001   29.269   29.270
 mp_waitall_1                      5436 11.0   24.201   28.605   24.201   28.605
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.013   28.049
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.911   25.921
 multiply_cannon_multrec            444  9.7   13.660   16.264   20.712   22.893
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.756   15.129
 make_m2s                           222  7.7    0.005    0.005   13.587   14.520
 make_images                        222  8.7    2.038    2.477   13.520   14.450
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    5.959   13.882
 hybrid_alltoall_any                227 10.6    0.801    3.834    8.085    9.792
 make_images_data                   222  9.7    0.003    0.004    8.301    9.567
 multiply_cannon_sync_h2d           444  9.7    6.763    8.157    6.763    8.157
 dbcsr_mm_accdrv_process           3003 10.4    0.350    0.401    6.748    7.886
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.387    7.490    6.387    7.490
 arnoldi_extremal                     4  6.8    0.000    0.000    5.855    5.867
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.855    5.867
 build_subspace                      16  8.4    0.015    0.020    5.446    5.451
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.457    4.662
 mp_sum_l                           887  5.1    2.668    4.658    2.668    4.658
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.172    4.381
 dbcsr_matrix_vector_mult_local     304 10.0    3.700    4.175    3.702    4.177
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.511    3.925
 mp_irecv_dv                       1241 11.2    1.498    3.890    1.498    3.890
 calculate_norms                    792  9.8    3.614    3.762    3.614    3.762
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.866    3.698
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.537    3.612
 mp_allgather_i34                   111  8.7    1.118    3.597    1.118    3.597
 ls_scf_post                          1  4.0    0.000    0.000    3.396    3.402
 make_images_sizes                  222  9.7    0.000    0.000    0.902    3.354
 mp_alltoall_i44                    222 10.7    0.901    3.354    0.901    3.354
 ls_scf_store_result                  1  5.0    0.000    0.000    3.190    3.220
 dbcsr_data_new                    4608  9.7    1.787    2.333    1.787    2.333
 dbcsr_finalize                     304  7.8    0.062    0.077    2.197    2.279
 dbcsr_merge_all                    275  8.9    0.481    0.530    2.055    2.115
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.033    2.034
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.001    2.002
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.001    2.002
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    1.985    1.985
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.510000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3772.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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               8.937660E+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    0.069    0.087  105.674  105.676
 qs_energies                          1  2.0    0.000    0.000  104.364  104.369
 ls_scf                               1  3.0    0.000    0.000  101.354  101.358
 dbcsr_multiply_generic             111  6.7    0.024    0.027   74.981   75.118
 ls_scf_main                          1  4.0    0.000    0.000   63.987   63.988
 density_matrix_trs4                  2  5.0    0.002    0.003   54.939   55.008
 multiply_cannon                    111  7.7    0.187    0.367   48.623   50.795
 multiply_cannon_loop               111  8.7    0.097    0.100   45.623   46.076
 ls_scf_init_scf                      1  4.0    0.000    0.001   33.585   33.586
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.040   32.048
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.310   29.317
 mp_waitall_1                      4527 11.1   22.072   25.960   22.072   25.960
 make_m2s                           222  7.7    0.005    0.005   22.704   23.779
 make_images                        222  8.7    3.564    3.864   22.596   23.671
 multiply_cannon_multrec            444  9.7   17.874   18.432   22.514   23.094
 hybrid_alltoall_any                227 10.6    1.651    3.615   12.767   15.761
 make_images_data                   222  9.7    0.003    0.004   13.086   15.246
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.401   10.912
 multiply_cannon_sync_h2d           444  9.7    8.790    8.847    8.790    8.847
 arnoldi_extremal                     4  6.8    0.000    0.000    7.388    7.398
 arnoldi_normal_ev                    4  7.8    0.003    0.008    7.388    7.398
 build_subspace                      16  8.4    0.026    0.036    6.836    6.852
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.493    5.641
 dbcsr_matrix_vector_mult_local     304 10.0    5.047    5.356    5.049    5.358
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.175    5.268
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.878    5.134
 dbcsr_mm_accdrv_process           1814 10.4    0.294    0.374    4.454    4.582
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.112    4.250    4.112    4.250
 ls_scf_post                          1  4.0    0.000    0.000    3.781    3.786
 make_images_sizes                  222  9.7    0.000    0.000    1.490    3.785
 mp_alltoall_i44                    222 10.7    1.489    3.785    1.489    3.785
 mp_allgather_i34                   111  8.7    1.117    3.596    1.117    3.596
 ls_scf_store_result                  1  5.0    0.000    0.000    3.499    3.535
 calculate_norms                    792  9.8    3.230    3.278    3.230    3.278
 dbcsr_finalize                     304  7.8    0.082    0.089    3.062    3.095
 qs_energies_init_hamiltonians        1  3.0    0.002    0.005    2.980    2.980
 dbcsr_merge_all                    275  8.9    0.886    0.912    2.847    2.883
 dbcsr_complete_redistribute          5  7.6    1.439    1.473    2.737    2.859
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.391    2.516
 dbcsr_sort_data                    325 11.1    2.433    2.478    2.433    2.478
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.459    2.460
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.393    2.394
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    2.393    2.394
 dbcsr_data_new                    6591  9.6    1.813    2.364    1.813    2.364
 dbcsr_new_transposed                 4  7.5    0.242    0.255    2.292    2.310
 dbcsr_frobenius_norm                74  6.6    2.054    2.136    2.189    2.220
 dbcsr_add_d                        103  6.2    0.000    0.000    2.127    2.204
 dbcsr_add_anytype                  103  7.2    0.858    0.893    2.127    2.204
 dbcsr_data_release               12724 10.6    1.978    2.200    1.978    2.200
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.676000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7038.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/75a566c04f83ccf946c3d618f248ad2bb7ee4910_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             589.484032E+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             1320539570.
 MP_SendRecv        168740                  11136.
 MP_ISendRecv        92040                  11136.
 MP_Wait            102830
 MP_comm_split          40
 MP_ISend            26090                  85106.
 MP_IRecv            37890                  59644.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.131  223.187  223.188
 qs_mol_dyn_low                       1  2.0    0.003    0.006  222.165  222.187
 qs_forces                            5  3.8    0.004    0.006  222.098  222.103
 qs_energies                          5  4.8    0.002    0.012  219.218  219.253
 scf_env_do_scf                       5  5.8    0.000    0.001  205.748  205.750
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.008  179.406  179.407
 qs_scf_new_mos                     105  7.6    0.000    0.001  140.407  140.635
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  140.406  140.635
 dbcsr_multiply_generic            1445 12.2    0.129    0.139  131.567  132.070
 ot_scf_mini                        105  9.6    0.003    0.004  130.518  130.736
 multiply_cannon                   1445 13.2    0.275    0.286  113.056  114.760
 multiply_cannon_loop              1445 14.2    2.774    2.972  111.434  112.690
 velocity_verlet                      4  3.0    0.001    0.002  105.549  105.549
 ot_mini                            105 10.6    0.001    0.001   59.880   60.001
 multiply_cannon_multrec          69360 15.2   29.864   35.233   39.544   44.717
 qs_ot_get_p                        112 10.4    0.001    0.002   40.921   41.178
 mp_waitall_1                    488190 16.1   34.185   40.776   34.185   40.776
 qs_ot_get_derivative                55 11.6    0.001    0.001   38.145   38.325
 multiply_cannon_sync_h2d         69360 15.2   29.436   33.522   29.436   33.522
 multiply_cannon_metrocomm3       69360 15.2    0.201    0.217   25.505   33.013
 qs_ot_p2m_diag                      40 11.0    0.020    0.031   29.899   30.028
 rebuild_ks_matrix                  110  8.4    0.000    0.000   28.365   28.514
 qs_ks_build_kohn_sham_matrix       110  9.4    0.011    0.018   28.365   28.514
 cp_dbcsr_syevd                      40 12.0    0.002    0.005   26.765   26.766
 init_scf_loop                        7  6.6    0.000    0.011   26.313   26.314
 qs_ks_update_qs_env                112  7.6    0.001    0.001   26.069   26.200
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   22.981   23.200
 apply_single                        62 13.6    0.000    0.000   22.981   23.199
 cp_fm_syevd                         40 13.0    0.000    0.005   21.485   21.617
 prepare_preconditioner               7  7.6    0.000    0.000   21.502   21.526
 make_preconditioner                  7  8.6    0.000    0.004   21.502   21.526
 ot_new_cg_direction                 55 11.6    0.001    0.001   20.970   20.970
 cp_fm_redistribute_end              40 14.0    8.397   16.753    8.402   16.754
 qs_rho_update_rho_low              110  7.6    0.001    0.001   16.270   16.719
 calculate_rho_elec                 110  8.6    0.030    0.032   16.269   16.719
 cp_fm_syevd_base                    40 14.0    8.345   16.703    8.345   16.703
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.580   14.805
 make_full_inverse_cholesky           7  9.6    0.000    0.006   14.487   14.561
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   13.867   13.975
 mp_sum_l                          4764 12.2   11.916   12.641   11.916   12.641
 calculate_dm_sparse                110  9.5    0.000    0.001   11.493   11.645
 pw_transfer                       1645 12.4    0.079    0.095   11.285   11.454
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.014   11.146   11.315
 density_rs2pw                      110  9.6    0.005    0.006   10.530   10.974
 init_scf_run                         5  5.8    0.000    0.001   10.851   10.852
 scf_env_initial_rho_setup            5  6.8    0.002    0.003   10.851   10.852
 dbcsr_mm_accdrv_process         154766 15.8    6.021    6.344    9.547   10.504
 qs_vxc_create                      110 10.4    0.002    0.004   10.210   10.243
 cp_fm_cholesky_invert                7 10.6   10.226   10.233   10.226   10.233
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.133   10.233
 fft_wrap_pw1pw2_240                915 15.0    0.839    0.917    9.820   10.012
 check_diag                          80 13.5    8.686    8.935    9.571    9.701
 sum_up_and_integrate                60 10.3    0.001    0.004    8.187    8.197
 integrate_v_rspace                  60 11.3    0.001    0.002    8.170    8.180
 fft3d_pb                           915 16.0    2.396    2.587    7.997    8.170
 transfer_rs2pw                     445 10.6    0.007    0.008    7.374    7.825
 xc_rho_set_and_dset_create         110 12.4    0.075    0.099    7.198    7.455
 multiply_cannon_metrocomm1       69360 15.2    0.098    0.110    4.524    7.316
 acc_transpose_blocks             69360 15.2    0.351    0.377    6.526    7.052
 xc_vxc_pw_create                    60 11.3    0.039    0.050    6.811    6.844
 make_full_single_inverse             7  9.6    0.001    0.005    6.739    6.764
 make_m2s                          2890 13.2    0.079    0.089    6.124    6.682
 make_images                       2890 14.2    0.238    0.264    6.016    6.573
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.001    6.434    6.450
 xc_pw_derive                       510 13.4    0.005    0.007    6.011    6.093
 calculate_first_density_matrix       1  7.0    0.000    0.003    6.058    6.072
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    6.014    6.070
 mp_alltoall_z22v                  2340 17.7    4.978    5.271    4.978    5.271
 mp_waitany                        7680 13.5    4.329    4.833    4.329    4.833
 wfi_extrapolate                      5  7.8    0.000    0.001    4.488    4.488
 multiply_cannon_metrocomm4       67915 15.2    0.185    0.209    2.016    4.479
 potential_pw2rs                     60 12.3    0.002    0.003    4.455    4.475
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=223.188000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.600000, yerr=1.959592
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 75a566c04f83ccf946c3d618f248ad2bb7ee4910
Summary: empty
Status: OK