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


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 GIT Revision: 1df1199c145652d4a172ffedffd9b9e59ce98d27


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

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

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/01
 job id: 49980676
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/02
 job id: 49980677
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/03
 job id: 49980678
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/04
 job id: 49980680
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/05
 job id: 49980681
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/06
 job id: 49980682
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/07
 job id: 49980683
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/08
 job id: 49980684
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/09
 job id: 49980685
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/10
 job id: 49980686
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/11
 job id: 49980687
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/12
 job id: 49980688
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/13
 job id: 49980689
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/14
 job id: 49980690
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/15
 job id: 49980691
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/16
 job id: 49980692
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/17
 job id: 49980693
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/18
 job id: 49980694
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/19
 job id: 49980695
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/20
 job id: 49980696
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/21
 job id: 49980697
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/22
 job id: 49980698
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/23
 job id: 49980700
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/24
 job id: 49980701
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/25
 job id: 49980702
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/26
 job id: 49980703
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/27
 job id: 49980704
 --- 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 177869.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.033  133.122  133.123
 farming_run                          1  2.0  132.559  132.561  133.093  133.096
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.492361E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.005    0.025  114.761  114.761
 qs_energies                          1  2.0    0.000    0.000  114.568  114.571
 mp2_main                             1  3.0    0.000    0.000  112.509  112.512
 mp2_gpw_main                         1  4.0    0.033    0.039  111.520  111.523
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.174   91.949   92.300
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   54.727   55.079
 mp2_eri_3c_integrate_gpw           272  7.0    0.151    0.165   41.140   46.211
 get_2c_integrals                     1  6.0    0.008    0.009   36.441   37.057
 integrate_v_rspace                 273  8.0    0.441    0.458   24.694   29.570
 pw_transfer                       6555 10.6    0.377    0.389   26.836   27.326
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.047   25.479   26.034
 grid_integrate_task_list           273  9.0   20.585   25.939   20.585   25.939
 fft_wrap_pw1pw2_100               2178 12.4    0.028    0.030   23.029   23.566
 rpa_ri_compute_en                    1  5.0    0.020    0.023   19.460   19.682
 compute_2c_integrals                 1  7.0    0.002    0.002   18.876   18.883
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.003   18.541   18.610
 mp2_eri_2c_integrate_gpw             1  9.0    2.389    2.425   18.539   18.609
 cp_fm_cholesky_decompose            12  8.2   17.479   18.135   17.479   18.135
 cholesky_decomp                      1  7.0    0.000    0.000   16.404   17.067
 fft3d_s                           5443 13.4   16.129   16.581   16.150   16.602
 ao_to_mo_and_store_B_mult_1        272  7.0   10.765   15.313   10.765   15.313
 calculate_wavefunction             272  8.0    5.414    5.573   12.342   13.021
 rpa_num_int                          1  6.0    0.000    0.004   10.584   10.584
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.575   10.580
 calc_mat_Q                           8  8.0    0.000    0.000    9.455    9.534
 contract_S_to_Q                      8  9.0    0.000    0.000    8.876    8.953
 calc_potential_gpw                 544  9.5    0.004    0.005    8.242    8.671
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.459    8.558
 parallel_gemm_fm_cosma              14 10.1    8.459    8.558    8.459    8.558
 create_integ_mat                     1  6.0    0.025    0.033    8.431    8.431
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.044    8.270
 potential_pw2rs                    545 10.0    0.106    0.108    7.470    8.216
 array2fm                             1  7.0    0.000    0.000    7.157    7.848
 collocate_single_gaussian          272 10.0    0.039    0.041    7.302    7.553
 pw_scatter_s                      2720 13.7    4.351    4.495    4.351    4.495
 array2fm_buffer_send                 1  8.0    3.017    3.913    3.017    3.913
 pw_gather_s                       2722 13.2    3.470    3.828    3.470    3.828
 array2fm_fill                        1  8.0    0.859    0.880    1.739    2.484
 pw_poisson_solve                   545 10.5    1.117    1.167    2.180    2.333
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.522890, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2798.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 205321.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.035  421.495  421.497
 farming_run                          1  2.0  420.637  420.644  421.455  421.458
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.248829E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              757                 478553.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.032  217.402  217.403
 qs_energies                          1  2.0    0.002    0.016  217.187  217.194
 scf_env_do_scf                       1  3.0    0.000    0.000  115.083  115.084
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  114.199  114.205
 rebuild_ks_matrix                    4  6.0    0.000    0.000  114.198  114.204
 qs_ks_build_kohn_sham_matrix         4  7.0    0.054    0.060  114.198  114.204
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.855  113.860
 integrate_four_center                4  9.0    0.154    0.473  113.854  113.859
 integrate_four_center_main           4 10.0    0.138    0.614  101.788  105.173
 integrate_four_center_bin          265 11.0  101.649  105.159  101.649  105.159
 mp2_main                             1  3.0    0.005    0.043  101.817  101.826
 mp2_gpw_main                         1  4.0    0.053    0.120  100.957  100.971
 init_scf_loop                        1  4.0    0.000    0.000   97.098   97.098
 mp2_ri_gpw_compute_in                1  5.0    0.066    0.081   73.984   74.963
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.003   53.757   54.750
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.160   41.429   46.234
 integrate_v_rspace                  95  8.0    0.398    0.565   27.904   32.563
 pw_transfer                       2240 10.6    0.143    0.170   29.498   29.847
 fft_wrap_pw1pw2                   1868 11.4    0.017    0.021   28.509   28.877
 mp2_ri_gpw_compute_en                1  5.0    0.055    0.064   26.751   28.305
 grid_integrate_task_list            95  9.0   23.325   28.234   23.325   28.234
 ao_to_mo_and_store_B_mult_1         91  7.0   10.656   27.006   10.656   27.006
 fft_wrap_pw1pw2_100                730 12.4    0.012    0.013   26.261   26.661
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.836    1.901   25.101   25.111
 get_2c_integrals                     1  6.0    0.012    0.097   20.051   20.164
 compute_2c_integrals                 1  7.0    0.003    0.005   19.009   19.015
 fft3d_s                           1823 13.4   18.478   18.925   18.492   18.939
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.645   18.892
 mp2_eri_2c_integrate_gpw             1  9.0    1.736    1.849   18.645   18.890
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   17.984   17.984
 calculate_wavefunction              91  8.0    2.013    2.042    9.616    9.813
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.558    0.581    8.809    9.520
 potential_pw2rs                    186 10.0    0.033    0.034    8.415    8.944
 local_gemm                         172  8.0    8.251    8.938    8.251    8.938
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.000    0.001    8.166    8.572
 mp2_ri_gpw_compute_en_comm          22  7.0    0.501    0.526    8.085    8.458
 calc_potential_gpw                 182  9.5    0.002    0.002    7.916    8.154
 collocate_single_gaussian           91 10.0    0.017    0.026    7.751    8.006
 mp_sync                             37 10.5    4.116    7.229    4.116    7.229
 integrate_four_center_load           4 10.0    0.000    0.000    6.766    6.770
 hfx_load_balance                     1 11.0    0.000    0.000    6.766    6.770
 mp_sendrecv_dm3                   2068  8.0    6.111    6.503    6.111    6.503
 mp2_ri_gpw_compute_en_ener         172  7.0    6.327    6.401    6.327    6.401
 pw_gather_s                        912 13.2    4.475    4.964    4.475    4.964
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.945774, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             452.866048E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62379.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083                 592243.
 MP_SendRecv         22610                   5520.
 MP_ISendRecv        22610                   5520.
 MP_Wait             37876
 MP_comm_split          50
 MP_ISend            20771                  42672.
 MP_IRecv            20771                  42672.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.025   53.655   53.656
 qs_mol_dyn_low                       1  2.0    0.003    0.003   53.450   53.458
 qs_forces                           11  3.9    0.002    0.003   53.390   53.391
 qs_energies                         11  4.9    0.001    0.002   51.895   51.920
 scf_env_do_scf                      11  5.9    0.001    0.004   46.051   46.051
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   43.971   43.971
 qs_scf_new_mos                     108  7.5    0.000    0.001   34.043   34.360
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   34.042   34.360
 dbcsr_multiply_generic            2286 12.5    0.094    0.099   33.582   33.995
 ot_scf_mini                        108  9.5    0.002    0.002   32.393   32.558
 multiply_cannon                   2286 13.5    0.189    0.200   26.157   27.687
 multiply_cannon_loop              2286 14.5    1.858    1.955   25.511   27.056
 velocity_verlet                     10  3.0    0.001    0.002   26.171   26.172
 ot_mini                            108 10.5    0.001    0.001   19.541   19.761
 qs_ot_get_derivative               108 11.5    0.001    0.001   16.460   16.657
 mp_waitall_1                    245248 16.5    8.395   14.484    8.395   14.484
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.077    6.023   12.536
 multiply_cannon_multrec          54864 15.5    3.625    5.690    7.624   11.001
 qs_ot_get_p                        119 10.4    0.001    0.001    8.239    8.520
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.784    7.911
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.784    7.911
 mp_sum_l                          7287 12.8    5.512    7.115    5.512    7.115
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.849    6.960
 multiply_cannon_sync_h2d         54864 15.5    5.113    6.290    5.113    6.290
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.607    6.057
 dbcsr_mm_accdrv_process          76910 16.1    1.871    2.920    3.913    5.586
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.386    5.493
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.246    5.287
 init_scf_run                        11  5.9    0.000    0.001    4.584    4.585
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.584    4.584
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.445    4.445
 sum_up_and_integrate               119 10.3    0.001    0.002    4.389    4.394
 integrate_v_rspace                 119 11.3    0.002    0.002    4.378    4.384
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.259    4.259
 cp_fm_redistribute_end              50 14.0    2.172    4.234    2.178    4.237
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.082    4.185
 calculate_rho_elec                 119  8.7    0.011    0.016    4.082    4.185
 cp_fm_diag_elpa_base                50 14.0    2.053    4.128    2.057    4.136
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.925    3.110
 apply_single                       119 13.6    0.000    0.000    2.925    3.110
 calculate_dm_sparse                119  9.5    0.000    0.000    2.871    3.104
 multiply_cannon_metrocomm1       54864 15.5    0.056    0.062    1.744    2.857
 ot_diis_step                       108 11.5    0.006    0.006    2.754    2.755
 acc_transpose_blocks             54864 15.5    0.226    0.247    2.236    2.742
 jit_kernel_multiply                 13 15.8    1.975    2.577    1.975    2.577
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.428    2.496
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.345    2.357
 density_rs2pw                      119  9.7    0.004    0.004    2.107    2.195
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.161    2.163
 wfi_extrapolate                     11  7.9    0.001    0.001    2.118    2.118
 grid_integrate_task_list           119 12.3    2.001    2.093    2.001    2.093
 mp_sum_d                          4135 12.0    1.465    2.072    1.465    2.072
 init_scf_loop                       11  6.9    0.000    0.000    2.062    2.063
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.873    1.940
 potential_pw2rs                    119 12.3    0.004    0.004    1.780    1.790
 pw_transfer                       1439 11.6    0.052    0.056    1.624    1.690
 make_m2s                          4572 13.5    0.053    0.056    1.596    1.649
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.549    1.619
 make_images                       4572 14.5    0.133    0.139    1.514    1.567
 mp_alltoall_d11v                  2130 13.8    1.287    1.485    1.287    1.485
 acc_transpose_blocks_sync       164592 16.5    1.239    1.470    1.239    1.470
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.389    1.427
 grid_collocate_task_list           119  9.7    1.348    1.425    1.348    1.425
 transfer_rs2pw                     487 10.6    0.005    0.006    1.329    1.412
 mp_waitany                       12084 13.8    1.247    1.404    1.247    1.404
 fft3d_ps                          1201 14.6    0.367    0.474    1.261    1.326
 transfer_pw2rs                     487 13.2    0.006    0.006    1.305    1.312
 fft_wrap_pw1pw2_140                487 13.2    0.107    0.113    1.201    1.271
 dbcsr_dot_sd                      1205 11.9    0.049    0.058    0.815    1.193
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.656000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.636364, yerr=0.642824
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             489.267200E+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                 987768.
 MP_SendRecv         16779                  37093.
 MP_ISendRecv        16779                  37093.
 MP_Wait             23539
 MP_comm_split          50
 MP_ISend             5720                 128509.
 MP_IRecv             5720                 128509.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.023   38.576   38.577
 qs_mol_dyn_low                       1  2.0    0.003    0.003   38.405   38.413
 qs_forces                           11  3.9    0.002    0.003   38.344   38.345
 qs_energies                         11  4.9    0.001    0.001   36.687   36.692
 scf_env_do_scf                      11  5.9    0.005    0.013   31.434   31.435
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   29.014   29.015
 dbcsr_multiply_generic            2286 12.5    0.101    0.106   22.092   22.428
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.497   20.727
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.497   20.727
 ot_scf_mini                        108  9.5    0.002    0.003   19.579   19.744
 multiply_cannon                   2286 13.5    0.208    0.217   17.005   18.410
 velocity_verlet                     10  3.0    0.001    0.001   18.139   18.140
 multiply_cannon_loop              2286 14.5    1.202    1.267   15.860   17.411
 ot_mini                            108 10.5    0.001    0.001   12.093   12.325
 mp_waitall_1                    200699 16.5    5.475   10.782    5.475   10.782
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.738    9.902
 multiply_cannon_metrocomm3       27432 15.5    0.071    0.074    4.010    9.563
 multiply_cannon_multrec          27432 15.5    1.812    4.232    6.290    9.044
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.702    6.853
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    6.702    6.853
 dbcsr_mm_accdrv_process          47894 16.0    3.660    6.020    4.398    6.529
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.895    6.031
 qs_ot_get_p                        119 10.4    0.001    0.003    4.587    4.804
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.655    4.564
 init_scf_run                        11  5.9    0.000    0.001    4.071    4.071
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.070    4.071
 mp_sum_l                          7287 12.8    2.070    4.068    2.070    4.068
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.060    4.040
 apply_single                       119 13.6    0.000    0.000    3.060    4.040
 sum_up_and_integrate               119 10.3    0.001    0.001    3.642    3.648
 integrate_v_rspace                 119 11.3    0.002    0.003    3.628    3.634
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.559    3.590
 calculate_rho_elec                 119  8.7    0.021    0.024    3.559    3.590
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    2.950    2.968
 make_m2s                          4572 13.5    0.052    0.053    2.562    2.896
 make_images                       4572 14.5    0.205    0.243    2.473    2.809
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.552    2.552
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.458    2.459
 init_scf_loop                       11  6.9    0.000    0.000    2.396    2.401
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.295    2.380
 ot_diis_step                       108 11.5    0.011    0.011    2.308    2.308
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.245    2.245
 multiply_cannon_sync_h2d         27432 15.5    1.681    2.234    1.681    2.234
 cp_fm_redistribute_end              50 14.0    1.138    2.222    1.141    2.224
 calculate_dm_sparse                119  9.5    0.000    0.001    2.142    2.220
 cp_fm_diag_elpa_base                50 14.0    1.051    2.137    1.079    2.175
 acc_transpose_blocks             27432 15.5    0.116    0.122    1.647    1.994
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.953    1.955
 grid_integrate_task_list           119 12.3    1.842    1.936    1.842    1.936
 density_rs2pw                      119  9.7    0.004    0.004    1.857    1.922
 jit_kernel_multiply                  9 16.4    0.679    1.855    0.679    1.855
 pw_transfer                       1439 11.6    0.064    0.068    1.805    1.838
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.753    1.791
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.714    1.750
 make_images_data                  4572 15.5    0.047    0.053    1.220    1.573
 prepare_preconditioner              11  7.9    0.000    0.000    1.502    1.528
 make_preconditioner                 11  8.9    0.000    0.000    1.502    1.528
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.403    1.460
 hybrid_alltoall_any               4725 16.4    0.053    0.115    1.083    1.438
 wfi_extrapolate                     11  7.9    0.001    0.001    1.432    1.432
 fft_wrap_pw1pw2_140                487 13.2    0.128    0.132    1.373    1.409
 potential_pw2rs                    119 12.3    0.006    0.006    1.394    1.399
 fft3d_ps                          1201 14.6    0.521    0.576    1.344    1.373
 grid_collocate_task_list           119  9.7    1.291    1.348    1.291    1.348
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.331    1.338
 mp_alltoall_d11v                  2130 13.8    1.182    1.308    1.182    1.308
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.193    1.240
 transfer_rs2pw                     487 10.6    0.005    0.005    1.045    1.123
 mp_sum_d                          4135 12.0    0.529    1.013    0.529    1.013
 mp_allgather_i34                  2286 14.5    0.569    0.966    0.569    0.966
 acc_transpose_blocks_sync        82296 16.5    0.829    0.953    0.829    0.953
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.926    0.927
 acc_transpose_blocks_kernels     27432 16.5    0.189    0.278    0.677    0.894
 transfer_pw2rs                     487 13.2    0.004    0.005    0.873    0.878
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.863    0.878
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.577000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.636364, yerr=1.553455
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             520.396800E+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    0.015    0.048   31.713   31.714
 qs_mol_dyn_low                       1  2.0    0.003    0.004   31.423   31.433
 qs_forces                           11  3.9    0.003    0.008   31.358   31.359
 qs_energies                         11  4.9    0.002    0.006   29.812   29.814
 scf_env_do_scf                      11  5.9    0.001    0.003   25.190   25.190
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   22.772   22.773
 dbcsr_multiply_generic            2286 12.5    0.096    0.099   16.757   16.858
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.224   15.238
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.224   15.237
 velocity_verlet                     10  3.0    0.002    0.002   14.911   14.913
 ot_scf_mini                        108  9.5    0.002    0.003   14.463   14.474
 multiply_cannon                   2286 13.5    0.194    0.198   13.617   14.309
 multiply_cannon_loop              2286 14.5    0.871    0.911   12.856   13.572
 ot_mini                            108 10.5    0.001    0.001    8.973    8.987
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.493    7.505
 multiply_cannon_multrec          18288 15.5    1.873    2.786    6.972    7.224
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.915    5.936
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.018    5.914    5.936
 dbcsr_mm_accdrv_process          38222 16.0    4.947    5.791    5.006    5.857
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.207    5.226
 sum_up_and_integrate               119 10.3    0.001    0.002    3.495    3.501
 integrate_v_rspace                 119 11.3    0.003    0.003    3.482    3.490
 init_scf_run                        11  5.9    0.000    0.001    3.431    3.431
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.431    3.431
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.829    3.410
 mp_waitall_1                    158411 16.6    2.513    3.321    2.513    3.321
 qs_ot_get_p                        119 10.4    0.001    0.002    3.278    3.303
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.220    3.228
 calculate_rho_elec                 119  8.7    0.031    0.031    3.219    3.228
 init_scf_loop                       11  6.9    0.004    0.025    2.400    2.401
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.977    2.341
 apply_single                       119 13.6    0.000    0.000    1.977    2.341
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.050    1.472    2.268
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.201    2.203
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.180    2.189
 grid_integrate_task_list           119 12.3    1.809    1.921    1.809    1.921
 cp_dbcsr_syevd                      50 12.0    0.003    0.006    1.885    1.885
 make_m2s                          4572 13.5    0.044    0.046    1.739    1.882
 density_rs2pw                      119  9.7    0.004    0.006    1.786    1.863
 calculate_dm_sparse                119  9.5    0.000    0.001    1.847    1.861
 pw_transfer                       1439 11.6    0.065    0.068    1.836    1.845
 make_images                       4572 14.5    0.191    0.205    1.653    1.795
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.743    1.754
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.696    1.703
 acc_transpose_blocks             18288 15.5    0.081    0.083    1.636    1.698
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.657    1.659
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.648    1.658
 cp_fm_diag_elpa_base                50 14.0    1.624    1.638    1.645    1.655
 prepare_preconditioner              11  7.9    0.000    0.000    1.605    1.609
 make_preconditioner                 11  8.9    0.000    0.002    1.605    1.609
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.468    1.551
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.499    1.505
 ot_diis_step                       108 11.5    0.011    0.011    1.463    1.463
 mp_sum_l                          7287 12.8    1.020    1.439    1.020    1.439
 fft_wrap_pw1pw2_140                487 13.2    0.180    0.186    1.420    1.430
 grid_collocate_task_list           119  9.7    1.234    1.340    1.234    1.340
 fft3d_ps                          1201 14.6    0.546    0.567    1.296    1.308
 potential_pw2rs                    119 12.3    0.007    0.008    1.297    1.301
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.181    1.184
 multiply_cannon_sync_h2d         18288 15.5    1.023    1.174    1.023    1.174
 wfi_extrapolate                     11  7.9    0.001    0.001    1.147    1.147
 transfer_rs2pw                     487 10.6    0.005    0.005    0.950    1.062
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    0.962    0.963
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.937    0.954
 make_images_data                  4572 15.5    0.047    0.051    0.745    0.910
 hybrid_alltoall_any               4725 16.4    0.058    0.117    0.648    0.832
 acc_transpose_blocks_sync        54864 16.5    0.749    0.811    0.749    0.811
 acc_transpose_blocks_kernels     18288 16.5    0.220    0.227    0.787    0.795
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.778    0.781
 transfer_pw2rs                     487 13.2    0.004    0.004    0.775    0.777
 mp_alltoall_d11v                  2130 13.8    0.636    0.759    0.636    0.759
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.678    0.745
 cp_fm_cholesky_invert               11 10.9    0.674    0.678    0.674    0.678
 mp_alltoall_z22v                  1201 16.6    0.602    0.675    0.602    0.675
 mp_waitany                        9880 13.7    0.527    0.650    0.527    0.650
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=31.714000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.000000, yerr=1.044466
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             557.449216E+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    0.015    0.032   36.014   36.015
 qs_mol_dyn_low                       1  2.0    0.003    0.003   35.832   35.841
 qs_forces                           11  3.9    0.002    0.002   35.773   35.774
 qs_energies                         11  4.9    0.001    0.002   34.071   34.077
 scf_env_do_scf                      11  5.9    0.001    0.002   29.086   29.088
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   25.755   25.755
 dbcsr_multiply_generic            2286 12.5    0.103    0.106   19.794   19.916
 velocity_verlet                     10  3.0    0.002    0.002   18.317   18.319
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.727   17.783
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.727   17.783
 ot_scf_mini                        108  9.5    0.002    0.003   16.687   16.742
 multiply_cannon                   2286 13.5    0.219    0.228   16.062   16.611
 multiply_cannon_loop              2286 14.5    1.566    1.631   15.120   15.533
 ot_mini                            108 10.5    0.001    0.001   10.279   10.344
 multiply_cannon_multrec          27432 15.5    2.447    3.136    9.006    9.311
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.409    8.463
 dbcsr_mm_accdrv_process          47916 15.9    5.802    7.401    6.456    7.814
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.295    6.349
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.016    6.295    6.349
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.571    5.620
 init_scf_run                        11  5.9    0.000    0.001    3.663    3.663
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.663    3.663
 qs_ot_get_p                        119 10.4    0.001    0.001    3.551    3.625
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.022    3.525
 sum_up_and_integrate               119 10.3    0.001    0.001    3.457    3.463
 integrate_v_rspace                 119 11.3    0.003    0.003    3.446    3.452
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.334    3.372
 calculate_rho_elec                 119  8.7    0.040    0.046    3.333    3.372
 init_scf_loop                       11  6.9    0.000    0.000    3.313    3.314
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.205    2.667
 apply_single                       119 13.6    0.000    0.000    2.205    2.667
 acc_transpose_blocks             27432 15.5    0.122    0.127    2.445    2.571
 prepare_preconditioner              11  7.9    0.000    0.000    2.490    2.500
 make_preconditioner                 11  8.9    0.000    0.000    2.490    2.500
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.096    2.424
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.327    2.355
 make_m2s                          4572 13.5    0.054    0.056    2.240    2.351
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.294    2.296
 make_images                       4572 14.5    0.273    0.336    2.132    2.243
 mp_waitall_1                    137007 16.6    1.621    2.211    1.621    2.211
 calculate_dm_sparse                119  9.5    0.000    0.000    2.135    2.189
 qs_ot_p2m_diag                      50 11.0    0.016    0.023    2.154    2.166
 pw_transfer                       1439 11.6    0.064    0.068    1.967    2.001
 grid_integrate_task_list           119 12.3    1.839    1.920    1.839    1.920
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.876    1.912
 density_rs2pw                      119  9.7    0.003    0.004    1.789    1.909
 ot_diis_step                       108 11.5    0.012    0.012    1.826    1.826
 jit_kernel_multiply                 10 15.5    0.587    1.819    0.587    1.819
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.813    1.814
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.750    1.750
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.638    1.654
 mp_sum_l                          7287 12.8    1.065    1.653    1.065    1.653
 fft_wrap_pw1pw2_140                487 13.2    0.228    0.234    1.562    1.599
 acc_transpose_blocks_sync        82296 16.5    1.471    1.594    1.471    1.594
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.517    1.525
 cp_fm_diag_elpa_base                50 14.0    1.483    1.499    1.515    1.523
 fft3d_ps                          1201 14.6    0.590    0.652    1.363    1.387
 grid_collocate_task_list           119  9.7    1.249    1.343    1.249    1.343
 wfi_extrapolate                     11  7.9    0.001    0.001    1.316    1.316
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.293    1.312
 potential_pw2rs                    119 12.3    0.008    0.009    1.264    1.266
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.222    1.233
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.040    0.692    1.228
 cp_fm_upper_to_full                 72 14.2    0.818    1.165    0.818    1.165
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.065    1.066
 dbcsr_complete_redistribute        329 12.2    0.124    0.158    0.756    1.025
 transfer_rs2pw                     487 10.6    0.004    0.005    0.875    1.005
 make_images_data                  4572 15.5    0.048    0.053    0.830    0.947
 hybrid_alltoall_any               4725 16.4    0.066    0.156    0.706    0.881
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.799    0.874
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.564    0.833
 acc_transpose_blocks_kernels     27432 16.5    0.272    0.278    0.823    0.831
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.812    0.818
 mp_alltoall_d11v                  2130 13.8    0.709    0.772    0.709    0.772
 mp_alltoall_i22                    627 13.8    0.428    0.724    0.428    0.724
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.015000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=529.272727, yerr=2.956992
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             615.325696E+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    0.029   28.110   28.111
 qs_mol_dyn_low                       1  2.0    0.003    0.003   27.881   27.915
 qs_forces                           11  3.9    0.002    0.003   27.818   27.819
 qs_energies                         11  4.9    0.001    0.002   26.124   26.126
 scf_env_do_scf                      11  5.9    0.001    0.001   21.498   21.498
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   19.094   19.094
 velocity_verlet                     10  3.0    0.002    0.002   14.499   14.502
 dbcsr_multiply_generic            2286 12.5    0.096    0.099   12.777   12.845
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.473   11.497
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.472   11.496
 ot_scf_mini                        108  9.5    0.002    0.002   10.765   10.785
 multiply_cannon                   2286 13.5    0.223    0.232   10.275   10.782
 multiply_cannon_loop              2286 14.5    0.647    0.679    9.371    9.508
 ot_mini                            108 10.5    0.001    0.001    6.134    6.160
 multiply_cannon_multrec           9144 15.5    1.647    1.858    5.909    6.097
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.743    5.768
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    5.742    5.767
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.109    5.132
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.856    4.875
 dbcsr_mm_accdrv_process          12550 15.8    3.503    4.179    4.151    4.233
 sum_up_and_integrate               119 10.3    0.001    0.001    3.394    3.402
 integrate_v_rspace                 119 11.3    0.003    0.003    3.384    3.392
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.339    3.344
 calculate_rho_elec                 119  8.7    0.060    0.061    3.339    3.344
 init_scf_run                        11  5.9    0.000    0.001    3.198    3.199
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.198    3.198
 qs_ot_get_p                        119 10.4    0.001    0.002    2.764    2.795
 init_scf_loop                       11  6.9    0.000    0.000    2.386    2.387
 pw_transfer                       1439 11.6    0.065    0.067    2.072    2.081
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.079    2.081
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.979    1.988
 grid_integrate_task_list           119 12.3    1.867    1.927    1.867    1.927
 make_m2s                          4572 13.5    0.033    0.035    1.749    1.904
 make_images                       4572 14.5    0.269    0.302    1.660    1.812
 density_rs2pw                      119  9.7    0.003    0.003    1.715    1.809
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.803    1.805
 calculate_dm_sparse                119  9.5    0.000    0.000    1.740    1.756
 mp_waitall_1                    115863 16.7    1.231    1.737    1.231    1.737
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.682    1.702
 prepare_preconditioner              11  7.9    0.000    0.000    1.669    1.675
 make_preconditioner                 11  8.9    0.000    0.000    1.669    1.675
 fft_wrap_pw1pw2_140                487 13.2    0.325    0.333    1.650    1.661
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.561    1.586
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.560    1.561
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.512    1.513
 acc_transpose_blocks              9144 15.5    0.043    0.045    1.427    1.477
 grid_collocate_task_list           119  9.7    1.296    1.387    1.296    1.387
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.354    1.363
 fft3d_ps                          1201 14.6    0.647    0.660    1.330    1.341
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.328    1.340
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.272    1.280
 cp_fm_diag_elpa_base                50 14.0    1.246    1.262    1.270    1.279
 ot_diis_step                       108 11.5    0.012    0.013    1.265    1.265
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.211    1.238
 apply_single                       119 13.6    0.000    0.000    1.211    1.238
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.220    1.221
 potential_pw2rs                    119 12.3    0.010    0.011    1.208    1.211
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.127    1.133
 wfi_extrapolate                     11  7.9    0.001    0.001    1.067    1.067
 jit_kernel_multiply                  6 15.7    0.608    1.020    0.608    1.020
 hybrid_alltoall_any               4725 16.4    0.065    0.176    0.757    0.967
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.873    0.925
 make_images_data                  4572 15.5    0.042    0.046    0.749    0.905
 mp_alltoall_d11v                  2130 13.8    0.790    0.893    0.790    0.893
 cp_fm_cholesky_invert               11 10.9    0.824    0.827    0.824    0.827
 transfer_rs2pw                     487 10.6    0.004    0.005    0.742    0.825
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.810    0.816
 acc_transpose_blocks_sync        27432 16.5    0.728    0.777    0.728    0.777
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.753    0.755
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.666    0.719
 acc_transpose_blocks_kernels      9144 16.5    0.119    0.121    0.639    0.648
 mp_allgather_i34                  2286 14.5    0.220    0.626    0.220    0.626
 transfer_pw2rs                     487 13.2    0.003    0.004    0.623    0.624
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    0.313    0.606
 mp_alltoall_z22v                  1201 16.6    0.557    0.591    0.557    0.591
 qs_create_task_list                 11  7.9    0.000    0.001    0.535    0.563
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.111000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=584.181818, yerr=4.018552
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             782.352384E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63723.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.011    0.031   42.398   42.398
 qs_mol_dyn_low                       1  2.0    0.003    0.003   42.192   42.199
 qs_forces                           11  3.9    0.002    0.002   42.124   42.125
 qs_energies                         11  4.9    0.002    0.003   40.133   40.136
 scf_env_do_scf                      11  5.9    0.001    0.001   34.371   34.371
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   26.677   26.680
 velocity_verlet                     10  3.0    0.002    0.008   23.902   23.908
 dbcsr_multiply_generic            2286 12.5    0.104    0.106   18.840   19.041
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.034   17.135
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.034   17.134
 ot_scf_mini                        108  9.5    0.002    0.002   15.878   15.984
 multiply_cannon                   2286 13.5    0.301    0.309   15.005   15.864
 multiply_cannon_loop              2286 14.5    0.859    0.883   13.761   14.664
 ot_mini                            108 10.5    0.001    0.001    9.669    9.790
 multiply_cannon_multrec           9144 15.5    3.378    4.772    8.791    8.869
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.623    7.729
 init_scf_loop                       11  6.9    0.000    0.000    7.668    7.675
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.236    7.379
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.235    7.378
 prepare_preconditioner              11  7.9    0.000    0.000    6.704    6.717
 make_preconditioner                 11  8.9    0.000    0.000    6.704    6.717
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.524    6.655
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.298    6.599
 dbcsr_mm_accdrv_process          12550 15.8    4.680    6.487    5.275    6.555
 cp_fm_upper_to_full                 72 14.2    3.169    4.523    3.169    4.523
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.172    4.175
 calculate_rho_elec                 119  8.7    0.117    0.120    4.171    4.175
 sum_up_and_integrate               119 10.3    0.001    0.001    3.822    3.829
 integrate_v_rspace                 119 11.3    0.003    0.004    3.812    3.818
 init_scf_run                        11  5.9    0.000    0.001    3.665    3.665
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.665    3.665
 qs_ot_get_p                        119 10.4    0.002    0.002    3.294    3.435
 mp_waitall_1                     94719 16.7    2.211    3.214    2.211    3.214
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.786    3.203
 pw_transfer                       1439 11.6    0.068    0.069    3.001    3.006
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.903    2.907
 dbcsr_complete_redistribute        329 12.2    0.281    0.287    1.925    2.735
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.209    2.511
 apply_single                       119 13.6    0.000    0.000    2.209    2.511
 fft_wrap_pw1pw2_140                487 13.2    0.655    0.657    2.488    2.494
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.633    2.445
 make_m2s                          4572 13.5    0.037    0.037    2.283    2.432
 make_images                       4572 14.5    0.354    0.388    2.161    2.311
 calculate_dm_sparse                119  9.5    0.000    0.000    2.247    2.264
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.021    1.337    2.240
 density_rs2pw                      119  9.7    0.003    0.003    2.216    2.234
 mp_alltoall_i22                    627 13.8    1.442    2.229    1.442    2.229
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.211    2.213
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.401    2.206
 grid_integrate_task_list           119 12.3    2.075    2.116    2.075    2.116
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.032    2.085
 ot_diis_step                       108 11.5    0.014    0.014    2.017    2.017
 qs_ot_p2m_diag                      50 11.0    0.044    0.044    1.929    1.931
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.913    1.914
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.799    1.843
 fft3d_ps                          1201 14.6    0.867    0.885    1.818    1.823
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.815    1.816
 mp_sum_l                          7287 12.8    1.001    1.768    1.001    1.768
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.605    1.627
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.575    1.575
 grid_collocate_task_list           119  9.7    1.518    1.567    1.518    1.567
 cp_fm_cholesky_invert               11 10.9    1.395    1.399    1.395    1.399
 wfi_extrapolate                     11  7.9    0.001    0.001    1.388    1.388
 potential_pw2rs                    119 12.3    0.014    0.014    1.333    1.334
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.299    1.319
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.301    1.301
 cp_fm_diag_elpa_base                50 14.0    1.156    1.207    1.299    1.299
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.258    1.263
 hybrid_alltoall_any               4725 16.4    0.091    0.151    1.025    1.210
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.144    1.165
 mp_alltoall_d11v                  2130 13.8    1.141    1.159    1.141    1.159
 make_images_data                  4572 15.5    0.046    0.049    0.954    1.141
 acc_transpose_blocks_sync        27432 16.5    1.092    1.135    1.092    1.135
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.992    1.033
 qs_create_task_list                 11  7.9    0.018    0.037    0.961    0.974
 generate_qs_task_list               11  8.9    0.367    0.387    0.943    0.971
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.918    0.931
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.398000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=731.272727, yerr=17.540037
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             502.669312E+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    0.014    0.052   80.856   80.857
 qs_mol_dyn_low                       1  2.0    0.003    0.003   80.558   80.567
 qs_forces                           11  3.9    0.003    0.003   80.460   80.461
 qs_energies                         11  4.9    0.002    0.007   77.624   77.636
 scf_env_do_scf                      11  5.9    0.000    0.001   68.886   68.889
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   63.467   63.470
 dbcsr_multiply_generic            2055 12.4    0.104    0.108   50.533   50.876
 qs_scf_new_mos                      99  7.5    0.000    0.001   46.698   46.810
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   46.697   46.810
 ot_scf_mini                         99  9.5    0.002    0.002   44.347   44.458
 multiply_cannon                   2055 13.4    0.184    0.190   42.345   43.084
 velocity_verlet                     10  3.0    0.005    0.011   42.905   42.905
 multiply_cannon_loop              2055 14.4    1.815    1.856   41.400   42.153
 ot_mini                             99 10.5    0.001    0.001   26.399   26.499
 qs_ot_get_derivative                99 11.5    0.001    0.001   19.520   19.629
 multiply_cannon_multrec          49320 15.4   11.347   12.092   17.414   18.043
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.353   14.472
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.011   14.352   14.471
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.580   12.692
 mp_waitall_1                    220248 16.4   10.470   11.448   10.470   11.448
 multiply_cannon_sync_h2d         49320 15.4    9.575   10.248    9.575   10.248
 qs_ot_get_p                        110 10.4    0.001    0.002    9.455    9.624
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.553    8.084
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.232    7.819
 apply_single                       110 13.6    0.000    0.000    7.231    7.819
 multiply_cannon_metrocomm3       49320 15.4    0.082    0.085    6.425    7.542
 sum_up_and_integrate               110 10.3    0.002    0.003    6.898    6.910
 integrate_v_rspace                 110 11.3    0.003    0.003    6.873    6.891
 init_scf_run                        11  5.9    0.000    0.001    6.696    6.697
 scf_env_initial_rho_setup           11  6.9    0.001    0.004    6.696    6.697
 ot_diis_step                        99 11.5    0.006    0.006    6.610    6.610
 qs_ot_p2m_diag                      48 11.0    0.013    0.019    6.298    6.320
 qs_rho_update_rho_low              110  7.6    0.000    0.001    6.157    6.309
 calculate_rho_elec                 110  8.6    0.020    0.024    6.157    6.308
 dbcsr_mm_accdrv_process          87628 16.1    3.121    3.212    5.936    6.217
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.518    5.518
 init_scf_loop                       11  6.9    0.001    0.006    5.394    5.414
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.201    5.271
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.968    4.990
 cp_fm_diag_elpa_base                48 14.0    4.956    4.977    4.967    4.989
 mp_sum_l                          6594 12.7    3.940    4.671    3.940    4.671
 wfi_extrapolate                     11  7.9    0.001    0.001    4.006    4.006
 make_m2s                          4110 13.4    0.061    0.067    3.792    3.916
 make_images                       4110 14.4    0.178    0.189    3.697    3.825
 calculate_dm_sparse                110  9.5    0.001    0.001    3.709    3.815
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.514    3.518
 grid_integrate_task_list           110 12.3    3.245    3.407    3.245    3.407
 density_rs2pw                      110  9.6    0.004    0.005    3.213    3.390
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.222    3.287
 prepare_preconditioner              11  7.9    0.000    0.000    3.224    3.241
 make_preconditioner                 11  8.9    0.002    0.013    3.224    3.241
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.172    3.213
 multiply_cannon_metrocomm1       49320 15.4    0.065    0.068    2.283    3.210
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.018    3.068
 pw_transfer                       1331 11.6    0.055    0.065    2.976    3.051
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    2.888    2.964
 acc_transpose_blocks             49320 15.4    0.215    0.230    2.588    2.645
 calculate_first_density_matrix       1  7.0    0.001    0.006    2.594    2.597
 fft_wrap_pw1pw2_140                451 13.1    0.309    0.330    2.484    2.572
 jit_kernel_multiply                 13 15.9    2.530    2.544    2.530    2.544
 potential_pw2rs                    110 12.3    0.005    0.006    2.514    2.529
 mp_alltoall_d11v                  2046 13.8    2.018    2.472    2.018    2.472
 grid_collocate_task_list           110  9.6    2.155    2.253    2.155    2.253
 fft3d_ps                          1111 14.6    0.796    0.885    2.180    2.242
 mp_waitany                       14300 13.8    1.812    2.061    1.812    2.061
 transfer_rs2pw                     451 10.6    0.005    0.006    1.814    1.973
 mp_sum_d                          3889 11.9    1.443    1.962    1.443    1.962
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.902    1.923
 make_images_data                  4110 15.4    0.043    0.048    1.720    1.842
 hybrid_alltoall_any               4261 16.3    0.084    0.483    1.514    1.799
 cp_fm_cholesky_invert               11 10.9    1.740    1.744    1.740    1.744
 transfer_pw2rs                     451 13.1    0.006    0.007    1.706    1.712
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.637    1.657
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=80.857000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.272727, yerr=3.077511
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             589.680640E+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                3058147.
 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    0.009    0.027   67.955   67.957
 qs_mol_dyn_low                       1  2.0    0.003    0.003   67.743   67.754
 qs_forces                           11  3.9    0.006    0.008   67.675   67.676
 qs_energies                         11  4.9    0.001    0.001   64.353   64.359
 scf_env_do_scf                      11  5.9    0.000    0.001   55.967   55.970
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.548   48.549
 dbcsr_multiply_generic            2055 12.4    0.115    0.119   37.717   37.878
 velocity_verlet                     10  3.0    0.001    0.002   35.641   35.642
 qs_scf_new_mos                      99  7.5    0.001    0.001   32.892   33.009
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   32.892   33.008
 multiply_cannon                   2055 13.4    0.224    0.242   31.216   32.381
 ot_scf_mini                         99  9.5    0.003    0.003   31.228   31.355
 multiply_cannon_loop              2055 14.4    1.171    1.202   29.967   30.828
 ot_mini                             99 10.5    0.001    0.001   18.269   18.403
 multiply_cannon_multrec          24660 15.4    6.929    8.721   14.026   15.600
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.413   13.546
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   13.413   13.546
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.511   12.641
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.784   11.898
 mp_waitall_1                    176588 16.5    7.421   10.256    7.421   10.256
 multiply_cannon_metrocomm3       24660 15.4    0.073    0.074    5.112    8.168
 multiply_cannon_sync_h2d         24660 15.4    6.316    7.480    6.316    7.480
 init_scf_loop                       11  6.9    0.000    0.000    7.385    7.386
 dbcsr_mm_accdrv_process          52282 16.1    5.592    6.424    6.927    7.257
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.438    7.190
 apply_single                       110 13.6    0.000    0.001    6.437    7.190
 qs_ot_get_p                        110 10.4    0.001    0.002    6.339    6.482
 sum_up_and_integrate               110 10.3    0.001    0.002    6.300    6.317
 integrate_v_rspace                 110 11.3    0.002    0.003    6.273    6.289
 init_scf_run                        11  5.9    0.000    0.001    6.025    6.026
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.025    6.026
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.788    5.798
 calculate_rho_elec                 110  8.6    0.039    0.047    5.787    5.797
 ot_diis_step                        99 11.5    0.010    0.010    5.711    5.712
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.705    5.433
 prepare_preconditioner              11  7.9    0.000    0.000    5.393    5.411
 make_preconditioner                 11  8.9    0.000    0.000    5.393    5.411
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.953    5.103
 make_m2s                          4110 13.4    0.056    0.059    4.144    4.584
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.457    4.477
 make_images                       4110 14.4    0.406    0.468    4.032    4.469
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.994    3.994
 pw_transfer                       1331 11.6    0.066    0.074    3.491    3.625
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.385    3.522
 wfi_extrapolate                     11  7.9    0.001    0.001    3.470    3.470
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.437    3.449
 cp_fm_diag_elpa_base                48 14.0    3.390    3.406    3.434    3.445
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.270    3.343
 grid_integrate_task_list           110 12.3    3.171    3.334    3.171    3.334
 density_rs2pw                      110  9.6    0.004    0.004    3.047    3.274
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.210    3.211
 fft_wrap_pw1pw2_140                451 13.1    0.358    0.377    2.913    3.052
 calculate_dm_sparse                110  9.5    0.001    0.001    2.965    2.995
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.879    2.920
 hybrid_alltoall_any               4261 16.3    0.104    0.452    1.968    2.733
 make_images_data                  4110 15.4    0.048    0.053    2.250    2.727
 fft3d_ps                          1111 14.6    1.116    1.344    2.476    2.624
 cp_fm_cholesky_invert               11 10.9    2.488    2.495    2.488    2.495
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.459    2.461
 mp_sum_l                          6594 12.7    1.725    2.316    1.725    2.316
 grid_collocate_task_list           110  9.6    2.170    2.312    2.170    2.312
 mp_alltoall_d11v                  2046 13.8    1.714    2.200    1.714    2.200
 potential_pw2rs                    110 12.3    0.008    0.009    2.177    2.183
 acc_transpose_blocks             24660 15.4    0.118    0.122    1.987    2.019
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.956    1.979
 jit_kernel_multiply                 10 16.4    0.969    1.897    0.969    1.897
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.859    1.863
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.783    1.798
 multiply_cannon_metrocomm4       22605 15.4    0.073    0.077    0.775    1.733
 transfer_rs2pw                     451 10.6    0.006    0.007    1.383    1.632
 mp_irecv_dv                      57340 16.2    0.649    1.615    0.649    1.615
 mp_allgather_i34                  2055 14.4    0.557    1.552    0.557    1.552
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.534    1.545
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.387    1.493
 mp_sum_d                          3889 11.9    0.893    1.426    0.893    1.426
 mp_waitany                       10164 13.8    1.152    1.417    1.152    1.417
 dbcsr_complete_redistribute        325 12.2    0.237    0.309    1.140    1.402
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=67.957000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.727273, yerr=4.769046
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             667.697152E+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    0.010    0.029   59.152   59.154
 qs_mol_dyn_low                       1  2.0    0.003    0.003   58.768   58.780
 qs_forces                           11  3.9    0.003    0.003   58.703   58.704
 qs_energies                         11  4.9    0.001    0.002   55.523   55.526
 scf_env_do_scf                      11  5.9    0.001    0.001   47.712   47.712
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   39.355   39.356
 velocity_verlet                     10  3.0    0.002    0.002   32.146   32.148
 dbcsr_multiply_generic            2055 12.4    0.111    0.114   28.543   28.794
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.876   24.973
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.876   24.972
 ot_scf_mini                         99  9.5    0.002    0.003   23.630   23.742
 multiply_cannon                   2055 13.4    0.213    0.223   22.429   23.690
 multiply_cannon_loop              2055 14.4    0.819    0.847   21.298   22.463
 ot_mini                             99 10.5    0.001    0.001   13.568   13.682
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.040   12.172
 qs_ks_build_kohn_sham_matrix       110  9.3    0.014    0.018   12.040   12.172
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.590   10.711
 multiply_cannon_multrec          16440 15.4    3.623    4.507    9.843   10.612
 mp_waitall_1                    139946 16.5    6.807    9.851    6.807    9.851
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.150    9.262
 init_scf_loop                       11  6.9    0.000    0.000    8.325    8.327
 multiply_cannon_metrocomm3       16440 15.4    0.045    0.047    4.334    7.219
 prepare_preconditioner              11  7.9    0.000    0.000    6.583    6.601
 make_preconditioner                 11  8.9    0.000    0.000    6.583    6.601
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.922    6.277
 dbcsr_mm_accdrv_process          34862 16.1    5.374    5.768    6.064    6.211
 sum_up_and_integrate               110 10.3    0.001    0.002    6.197    6.211
 integrate_v_rspace                 110 11.3    0.003    0.003    6.171    6.185
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.661    5.671
 calculate_rho_elec                 110  8.6    0.059    0.059    5.660    5.670
 init_scf_run                        11  5.9    0.000    0.001    5.423    5.423
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.423    5.423
 qs_ot_get_p                        110 10.4    0.001    0.002    5.238    5.388
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.909    5.359
 apply_single                       110 13.6    0.000    0.000    4.909    5.359
 make_m2s                          4110 13.4    0.049    0.051    4.103    4.465
 ot_diis_step                        99 11.5    0.011    0.011    4.387    4.388
 make_images                       4110 14.4    0.398    0.523    3.987    4.347
 multiply_cannon_sync_h2d         16440 15.4    3.247    3.894    3.247    3.894
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.143    3.751
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.649    3.653
 pw_transfer                       1331 11.6    0.065    0.070    3.560    3.568
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.453    3.465
 grid_integrate_task_list           110 12.3    3.207    3.351    3.207    3.351
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.283    3.283
 density_rs2pw                      110  9.6    0.004    0.004    2.917    3.098
 fft_wrap_pw1pw2_140                451 13.1    0.461    0.471    3.005    3.017
 wfi_extrapolate                     11  7.9    0.001    0.001    2.947    2.947
 hybrid_alltoall_any               4261 16.3    0.107    0.377    2.087    2.786
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.782    2.784
 make_images_data                  4110 15.4    0.046    0.051    2.315    2.776
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.765    2.776
 cp_fm_diag_elpa_base                48 14.0    2.701    2.734    2.764    2.774
 cp_fm_cholesky_invert               11 10.9    2.554    2.561    2.554    2.561
 calculate_dm_sparse                110  9.5    0.001    0.001    2.517    2.549
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.449    2.508
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.401    2.461
 multiply_cannon_metrocomm4       14385 15.4    0.047    0.051    0.890    2.399
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.385    2.387
 fft3d_ps                          1111 14.6    1.119    1.131    2.369    2.385
 grid_collocate_task_list           110  9.6    2.218    2.345    2.218    2.345
 mp_irecv_dv                      48980 15.7    0.815    2.268    0.815    2.268
 potential_pw2rs                    110 12.3    0.011    0.011    2.058    2.063
 mp_sum_l                          6594 12.7    1.382    2.040    1.382    2.040
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.964    1.965
 mp_alltoall_d11v                  2046 13.8    1.731    1.962    1.731    1.962
 dbcsr_complete_redistribute        325 12.2    0.330    0.373    1.388    1.833
 cp_fm_upper_to_full                 70 14.2    1.390    1.753    1.390    1.753
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.640    1.660
 acc_transpose_blocks             16440 15.4    0.080    0.082    1.590    1.642
 cp_fm_cholesky_decompose            22 10.9    1.523    1.546    1.523    1.546
 mp_allgather_i34                  2055 14.4    0.440    1.501    0.440    1.501
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.375    1.487
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.454    1.466
 transfer_rs2pw                     451 10.6    0.005    0.005    1.232    1.427
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.966    1.410
 mp_waitany                       17072 13.8    1.122    1.337    1.122    1.337
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.261    1.269
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=59.154000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=632.090909, yerr=8.532873
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/12/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    601.317074E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               4916280       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     200.2
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             744.771584E+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    0.015    0.033   65.325   65.326
 qs_mol_dyn_low                       1  2.0    0.003    0.004   65.064   65.073
 qs_forces                           11  3.9    0.003    0.006   64.894   64.894
 qs_energies                         11  4.9    0.002    0.008   61.518   61.522
 scf_env_do_scf                      11  5.9    0.001    0.001   53.185   53.187
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.714   41.714
 velocity_verlet                     10  3.0    0.002    0.008   37.076   37.083
 dbcsr_multiply_generic            2055 12.4    0.119    0.123   30.584   30.762
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.184   27.294
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.184   27.294
 ot_scf_mini                         99  9.5    0.003    0.003   25.500   25.629
 multiply_cannon                   2055 13.4    0.237    0.252   23.478   24.563
 multiply_cannon_loop              2055 14.4    1.439    1.496   22.150   22.682
 ot_mini                             99 10.5    0.001    0.001   14.721   14.849
 multiply_cannon_multrec          24660 15.4    4.066    6.677   13.011   14.247
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.929   12.053
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.019   11.929   12.052
 init_scf_loop                       11  6.9    0.001    0.004   11.433   11.434
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.562   10.683
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.542   10.653
 dbcsr_mm_accdrv_process          52304 16.0    7.758    9.193    8.786    9.710
 prepare_preconditioner              11  7.9    0.000    0.000    9.688    9.706
 make_preconditioner                 11  8.9    0.000    0.002    9.688    9.706
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.948    9.408
 sum_up_and_integrate               110 10.3    0.002    0.003    6.174    6.187
 integrate_v_rspace                 110 11.3    0.003    0.004    6.147    6.161
 mp_waitall_1                    121746 16.5    4.159    5.972    4.159    5.972
 qs_ot_get_p                        110 10.4    0.001    0.001    5.647    5.803
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.792    5.799
 calculate_rho_elec                 110  8.6    0.077    0.081    5.791    5.798
 make_m2s                          4110 13.4    0.059    0.061    5.475    5.770
 make_images                       4110 14.4    0.577    0.702    5.334    5.624
 init_scf_run                        11  5.9    0.000    0.001    5.546    5.547
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.546    5.547
 cp_fm_upper_to_full                 70 14.2    3.348    4.853    3.348    4.853
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.036    4.164
 apply_single                       110 13.6    0.000    0.000    4.035    4.164
 ot_diis_step                        99 11.5    0.011    0.011    4.120    4.120
 qs_ot_p2m_diag                      48 11.0    0.055    0.066    3.809    3.825
 pw_transfer                       1331 11.6    0.065    0.072    3.715    3.748
 dbcsr_complete_redistribute        325 12.2    0.415    0.467    2.586    3.738
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.609    3.644
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.507    3.564
 grid_integrate_task_list           110 12.3    3.284    3.482    3.284    3.482
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.343    3.411
 cp_dbcsr_syevd                      48 12.0    0.003    0.004    3.245    3.245
 copy_fm_to_dbcsr                   174 11.2    0.001    0.002    2.099    3.239
 fft_wrap_pw1pw2_140                451 13.1    0.530    0.545    3.120    3.159
 density_rs2pw                      110  9.6    0.004    0.004    2.910    3.077
 hybrid_alltoall_any               4261 16.3    0.122    0.457    2.331    3.053
 make_images_data                  4110 15.4    0.048    0.052    2.748    3.052
 calculate_dm_sparse                110  9.5    0.001    0.001    2.977    3.015
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.038    1.368    2.998
 wfi_extrapolate                     11  7.9    0.001    0.001    2.968    2.968
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.731    2.855
 mp_alltoall_i22                    605 13.7    1.668    2.842    1.668    2.842
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.828    2.831
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.728    2.739
 cp_fm_diag_elpa_base                48 14.0    2.583    2.640    2.725    2.737
 cp_fm_cholesky_invert               11 10.9    2.562    2.570    2.562    2.570
 acc_transpose_blocks             24660 15.4    0.114    0.116    2.456    2.565
 multiply_cannon_sync_h2d         24660 15.4    2.408    2.531    2.408    2.531
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.455    2.498
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.481    2.485
 fft3d_ps                          1111 14.6    1.150    1.189    2.435    2.453
 grid_collocate_task_list           110  9.6    2.268    2.417    2.268    2.417
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.291    2.292
 mp_alltoall_d11v                  2046 13.8    1.740    2.074    1.740    2.074
 potential_pw2rs                    110 12.3    0.012    0.013    1.990    1.993
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.795    1.829
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.613    1.706
 cp_fm_cholesky_decompose            22 10.9    1.614    1.668    1.614    1.668
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.629    1.640
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.534    1.549
 acc_transpose_blocks_sync        73980 16.4    1.443    1.543    1.443    1.543
 multiply_cannon_metrocomm4       20550 15.4    0.059    0.062    0.831    1.522
 mp_sum_l                          6594 12.7    0.939    1.477    0.939    1.477
 jit_kernel_multiply                  8 15.6    0.681    1.442    0.681    1.442
 mp_irecv_dv                      62702 16.1    0.729    1.440    0.729    1.440
 mp_allgather_i34                  2055 14.4    0.409    1.347    0.409    1.347
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.229    1.339
 transfer_rs2pw                     451 10.6    0.005    0.006    1.182    1.317
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.326000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=702.545455, yerr=12.921889
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             866.463744E+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    0.013    0.036   54.649   54.653
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.407   54.418
 qs_forces                           11  3.9    0.003    0.003   54.341   54.342
 qs_energies                         11  4.9    0.001    0.002   50.706   50.710
 scf_env_do_scf                      11  5.9    0.001    0.001   42.519   42.519
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   34.881   34.882
 velocity_verlet                     10  3.0    0.005    0.005   30.923   30.926
 dbcsr_multiply_generic            2055 12.4    0.109    0.110   23.087   23.239
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.371   20.420
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.370   20.420
 ot_scf_mini                         99  9.5    0.002    0.002   19.121   19.156
 multiply_cannon                   2055 13.4    0.238    0.252   17.586   19.034
 multiply_cannon_loop              2055 14.4    0.606    0.630   16.318   16.689
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.612   11.648
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.612   11.647
 ot_mini                             99 10.5    0.001    0.001   10.608   10.636
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.326   10.360
 multiply_cannon_multrec           8220 15.4    3.195    4.414    7.608    8.578
 init_scf_loop                       11  6.9    0.000    0.000    7.593    7.594
 mp_waitall_1                    103326 16.6    5.757    7.323    5.757    7.323
 qs_ot_get_derivative                99 11.5    0.001    0.001    6.935    6.968
 sum_up_and_integrate               110 10.3    0.001    0.002    6.176    6.188
 integrate_v_rspace                 110 11.3    0.003    0.003    6.149    6.162
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.955    5.966
 calculate_rho_elec                 110  8.6    0.113    0.113    5.955    5.965
 prepare_preconditioner              11  7.9    0.000    0.000    5.955    5.961
 make_preconditioner                 11  8.9    0.000    0.000    5.955    5.960
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.547    5.622
 dbcsr_mm_accdrv_process          17442 15.9    3.161    4.106    4.273    5.197
 init_scf_run                        11  5.9    0.000    0.001    5.080    5.080
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.079    5.080
 qs_ot_get_p                        110 10.4    0.002    0.002    4.568    4.590
 make_m2s                          4110 13.4    0.037    0.039    4.189    4.477
 make_images                       4110 14.4    0.647    0.707    4.058    4.348
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    2.924    4.304
 pw_transfer                       1331 11.6    0.066    0.070    4.046    4.056
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.938    3.952
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.707    3.769
 apply_single                       110 13.6    0.000    0.000    3.707    3.769
 ot_diis_step                        99 11.5    0.012    0.012    3.651    3.651
 grid_integrate_task_list           110 12.3    3.380    3.475    3.380    3.475
 fft_wrap_pw1pw2_140                451 13.1    0.718    0.732    3.428    3.443
 qs_ot_p2m_diag                      48 11.0    0.081    0.085    3.224    3.228
 density_rs2pw                      110  9.6    0.004    0.004    2.984    3.151
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    2.889    2.889
 cp_fm_cholesky_invert               11 10.9    2.821    2.825    2.821    2.825
 wfi_extrapolate                     11  7.9    0.001    0.001    2.699    2.699
 hybrid_alltoall_any               4261 16.3    0.199    0.850    2.232    2.688
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.659    2.659
 make_images_data                  4110 15.4    0.041    0.047    2.253    2.630
 grid_collocate_task_list           110  9.6    2.365    2.551    2.365    2.551
 calculate_dm_sparse                110  9.5    0.001    0.001    2.477    2.516
 fft3d_ps                          1111 14.6    1.289    1.297    2.483    2.501
 multiply_cannon_sync_h2d          8220 15.4    2.367    2.499    2.367    2.499
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.492    2.493
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.391    2.399
 cp_fm_diag_elpa_base                48 14.0    2.337    2.359    2.390    2.397
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.283    2.286
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.123    2.143
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.000    2.036
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.783    1.989
 potential_pw2rs                    110 12.3    0.015    0.015    1.980    1.985
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.899    1.920
 mp_alltoall_d11v                  2046 13.8    1.614    1.763    1.614    1.763
 cp_fm_cholesky_decompose            22 10.9    1.677    1.701    1.677    1.701
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.612    1.616
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.491    1.602
 mp_allgather_i34                  2055 14.4    0.439    1.528    0.439    1.528
 dbcsr_complete_redistribute        325 12.2    0.565    0.586    1.410    1.505
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.429    1.439
 acc_transpose_blocks              8220 15.4    0.041    0.043    1.360    1.397
 qs_create_task_list                 11  7.9    0.001    0.001    1.205    1.304
 generate_qs_task_list               11  8.9    0.374    0.442    1.204    1.303
 transfer_rs2pw                     451 10.6    0.005    0.005    1.087    1.277
 mp_waitany                        9240 13.8    1.031    1.233    1.031    1.233
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.158    1.183
 multiply_cannon_metrocomm4        6165 15.4    0.019    0.020    0.469    1.183
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    0.769    1.154
 mp_irecv_dv                      24056 15.7    0.443    1.137    0.443    1.137
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.653000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=813.363636, yerr=14.710990
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               1.340420E+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    0.018    0.039   86.646   86.647
 qs_mol_dyn_low                       1  2.0    0.003    0.003   86.307   86.320
 qs_forces                           11  3.9    0.003    0.003   86.235   86.235
 qs_energies                         11  4.9    0.001    0.001   82.081   82.083
 scf_env_do_scf                      11  5.9    0.001    0.001   72.129   72.129
 velocity_verlet                     10  3.0    0.002    0.002   55.395   55.402
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   44.232   44.233
 dbcsr_multiply_generic            2055 12.4    0.123    0.125   29.224   29.314
 init_scf_loop                       11  6.9    0.000    0.000   27.828   27.828
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.416   26.449
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.415   26.448
 prepare_preconditioner              11  7.9    0.000    0.000   25.810   25.818
 make_preconditioner                 11  8.9    0.000    0.000   25.810   25.818
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.056   25.295
 ot_scf_mini                         99  9.5    0.002    0.002   24.634   24.662
 multiply_cannon                   2055 13.4    0.336    0.369   22.301   23.040
 multiply_cannon_loop              2055 14.4    0.833    0.846   20.534   20.835
 cp_fm_upper_to_full                 70 14.2   12.637   18.122   12.637   18.122
 ot_mini                             99 10.5    0.001    0.001   13.943   13.971
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.904   13.937
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   13.903   13.937
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.605   12.636
 dbcsr_complete_redistribute        325 12.2    1.003    1.021    7.282   10.513
 multiply_cannon_multrec           8220 15.4    4.035    4.183    9.747    9.873
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.287    9.514
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.387    9.416
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.739    8.943
 mp_alltoall_i22                    605 13.7    5.361    8.570    5.361    8.570
 mp_waitall_1                     84994 16.7    7.311    8.167    7.311    8.167
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.427    7.462
 calculate_rho_elec                 110  8.6    0.222    0.223    7.426    7.462
 sum_up_and_integrate               110 10.3    0.002    0.002    6.877    6.891
 integrate_v_rspace                 110 11.3    0.004    0.004    6.849    6.864
 dbcsr_mm_accdrv_process          11614 15.7    3.883    4.173    5.563    5.781
 pw_transfer                       1331 11.6    0.074    0.075    5.765    5.770
 make_m2s                          4110 13.4    0.043    0.043    5.239    5.729
 init_scf_run                        11  5.9    0.000    0.001    5.670    5.670
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.669    5.669
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.648    5.653
 make_images                       4110 14.4    0.885    0.938    5.050    5.539
 qs_ot_get_p                        110 10.4    0.001    0.002    5.419    5.445
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.708    5.178
 apply_single                       110 13.6    0.000    0.000    4.708    5.177
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.755    5.049
 cp_fm_cholesky_invert               11 10.9    4.982    4.986    4.982    4.986
 fft_wrap_pw1pw2_140                451 13.1    1.368    1.372    4.972    4.978
 ot_diis_step                        99 11.5    0.015    0.015    4.540    4.540
 density_rs2pw                      110  9.6    0.004    0.004    3.899    3.912
 qs_ot_p2m_diag                      48 11.0    0.151    0.157    3.888    3.896
 grid_integrate_task_list           110 12.3    3.679    3.753    3.679    3.753
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.678    3.678
 hybrid_alltoall_any               4261 16.3    0.264    0.566    2.767    3.492
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.992    3.449
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.369    3.370
 fft3d_ps                          1111 14.6    1.879    1.888    3.352    3.359
 make_images_data                  4110 15.4    0.045    0.048    2.732    3.332
 wfi_extrapolate                     11  7.9    0.001    0.001    3.313    3.313
 calculate_dm_sparse                110  9.5    0.001    0.001    3.143    3.166
 multiply_cannon_sync_h2d          8220 15.4    3.116    3.136    3.116    3.136
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.849    2.851
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.797    2.798
 cp_fm_diag_elpa_base                48 14.0    2.263    2.458    2.795    2.795
 grid_collocate_task_list           110  9.6    2.669    2.684    2.669    2.684
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.613    2.628
 potential_pw2rs                    110 12.3    0.021    0.021    2.418    2.420
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.361    2.373
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.197    2.251
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.239    2.240
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.103    2.188
 mp_alltoall_d11v                  2046 13.8    1.986    2.059    1.986    2.059
 cp_fm_cholesky_decompose            22 10.9    1.922    1.945    1.922    1.945
 qs_create_task_list                 11  7.9    0.001    0.001    1.877    1.924
 generate_qs_task_list               11  8.9    0.732    0.786    1.877    1.923
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.896    1.899
 acc_transpose_blocks              8220 15.4    0.042    0.043    1.725    1.753
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.717    1.748
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.647000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1223.181818, yerr=46.504776
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/15/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                      1.094965E+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              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             631.066624E+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            3175954870160
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  57905.
 MP_Allreduce        11059                    797.
 MP_Sync                87
 MP_Alltoall          2226                3243333.
 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    0.010    0.031  207.781  207.783
 qs_mol_dyn_low                       1  2.0    0.003    0.003  207.355  207.370
 qs_forces                           11  3.9    0.005    0.005  207.266  207.267
 qs_energies                         11  4.9    0.001    0.002  201.662  201.678
 scf_env_do_scf                      11  5.9    0.001    0.003  185.221  185.226
 scf_env_do_scf_inner_loop          117  6.6    0.002    0.009  164.720  164.722
 dbcsr_multiply_generic            2507 12.6    0.178    0.181  126.053  126.632
 qs_scf_new_mos                     117  7.6    0.001    0.001  125.257  125.575
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  125.256  125.574
 velocity_verlet                     10  3.0    0.001    0.002  124.076  124.078
 ot_scf_mini                        117  9.6    0.003    0.003  118.519  118.828
 multiply_cannon                   2507 13.6    0.236    0.245  101.685  103.233
 multiply_cannon_loop              2507 14.6    2.432    2.485   99.516  100.947
 ot_mini                            117 10.6    0.001    0.001   66.449   66.747
 multiply_cannon_multrec          60168 15.6   31.642   33.609   41.513   43.429
 qs_ot_get_derivative               117 11.6    0.001    0.001   41.748   42.026
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.567   33.908
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.566   33.907
 mp_waitall_1                    267128 16.5   29.198   32.825   29.198   32.825
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.148   30.467
 qs_ot_get_p                        128 10.4    0.001    0.001   29.773   30.132
 multiply_cannon_sync_h2d         60168 15.6   26.091   27.780   26.091   27.780
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.271   25.080
 apply_single                       128 13.6    0.001    0.001   24.271   25.080
 ot_diis_step                       117 11.6    0.008    0.008   24.449   24.450
 qs_ot_p2m_diag                      83 11.4    0.079    0.092   23.073   23.142
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   20.204   20.441
 init_scf_loop                       11  6.9    0.000    0.000   20.427   20.428
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   20.238   20.239
 multiply_cannon_metrocomm3       60168 15.6    0.116    0.122   16.269   18.324
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   17.252   17.289
 cp_fm_diag_elpa_base                83 14.4   17.185   17.224   17.248   17.286
 prepare_preconditioner              11  7.9    0.000    0.000   15.805   15.857
 make_preconditioner                 11  8.9    0.000    0.000   15.805   15.857
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.036   15.213
 make_m2s                          5014 13.6    0.104    0.113   13.771   14.200
 sum_up_and_integrate               128 10.3    0.002    0.004   14.026   14.046
 make_images                       5014 14.6    0.400    0.417   13.586   14.021
 integrate_v_rspace                 128 11.3    0.003    0.004   13.967   13.988
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.182   13.319
 calculate_rho_elec                 128  8.7    0.045    0.064   13.182   13.319
 init_scf_run                        11  5.9    0.000    0.001   12.324   12.324
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.323   12.324
 mp_sum_l                          7950 12.9    9.342   10.500    9.342   10.500
 dbcsr_mm_accdrv_process         124484 16.2    4.826    5.000    9.452   10.006
 cp_fm_cholesky_invert               11 10.9    9.083    9.090    9.083    9.090
 wfi_extrapolate                     11  7.9    0.001    0.001    9.030    9.030
 calculate_dm_sparse                128  9.5    0.001    0.001    8.559    8.681
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.242    8.350
 multiply_cannon_metrocomm1       60168 15.6    0.094    0.096    6.458    8.288
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.159    8.272
 pw_transfer                       1547 11.6    0.073    0.090    7.603    7.789
 make_images_data                  5014 15.6    0.066    0.072    6.718    7.695
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    7.401    7.587
 grid_integrate_task_list           128 12.3    7.057    7.439    7.057    7.439
 density_rs2pw                      128  9.7    0.006    0.007    6.764    7.370
 hybrid_alltoall_any               5200 16.5    0.293    2.273    5.892    7.223
 fft_wrap_pw1pw2_140                523 13.2    0.860    0.906    6.492    6.688
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.671    6.683
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.784    5.912
 fft3d_ps                          1291 14.7    2.195    2.857    5.405    5.737
 mp_alltoall_d11v                  2415 14.1    4.369    5.528    4.369    5.528
 grid_collocate_task_list           128  9.7    4.846    5.287    4.846    5.287
 potential_pw2rs                    128 12.3    0.009    0.010    4.531    4.557
 cp_fm_cholesky_decompose            22 10.9    4.544    4.556    4.544    4.556
 mp_sum_d                          4465 12.1    3.437    4.349    3.437    4.349
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=207.783000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.090909, yerr=6.052115
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444702699520       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.166472E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks               5925696       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1131.6
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             848.769024E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2385600
 MPI messages size (bytes):
  total size                         4.069300E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.705776E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70188               2295595008
     32768 < size <=   131072              716032              54973693952
    131072 < size <=  4194304             1363760            1386318135296
   4194304 < size <= 16777216              153648            1453842923456
  16777216 < size                           67056            1171888537600
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4007                  58142.
 MP_Allreduce        11096                    960.
 MP_Sync                86
 MP_Alltoall          1955                5721178.
 MP_SendRecv         11938                  47072.
 MP_ISendRecv        11938                  47072.
 MP_Wait             25718
 MP_ISend            11660                 212488.
 MP_IRecv            11660                 212488.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.031  187.215  187.217
 qs_mol_dyn_low                       1  2.0    0.003    0.006  186.827  186.844
 qs_forces                           11  3.9    0.004    0.005  186.738  186.741
 qs_energies                         11  4.9    0.001    0.002  179.986  179.997
 scf_env_do_scf                      11  5.9    0.005    0.039  163.717  163.727
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  131.065  131.068
 velocity_verlet                     10  3.0    0.001    0.002  117.379  117.381
 dbcsr_multiply_generic            2485 12.5    0.186    0.192   96.685   97.944
 qs_scf_new_mos                     116  7.6    0.001    0.001   93.031   93.517
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   93.030   93.516
 ot_scf_mini                        116  9.6    0.004    0.004   88.257   88.882
 multiply_cannon                   2485 13.5    0.499    0.568   76.622   81.620
 multiply_cannon_loop              2485 14.5    1.564    1.633   73.231   75.873
 ot_mini                            116 10.6    0.001    0.001   49.777   50.314
 mp_waitall_1                    212858 16.6   23.821   38.112   23.821   38.112
 multiply_cannon_multrec          29820 15.5   20.705   24.802   31.288   35.680
 rebuild_ks_matrix                  127  8.3    0.001    0.001   32.108   32.787
 qs_ks_build_kohn_sham_matrix       127  9.3    0.031    0.136   32.107   32.786
 init_scf_loop                       11  6.9    0.000    0.000   32.557   32.563
 qs_ks_update_qs_env                127  7.6    0.001    0.001   28.852   29.469
 qs_ot_get_derivative               116 11.6    0.001    0.002   28.069   28.681
 prepare_preconditioner              11  7.9    0.000    0.000   28.060   28.135
 make_preconditioner                 11  8.9    0.000    0.000   28.060   28.135
 multiply_cannon_metrocomm3       29820 15.5    0.097    0.102   15.554   27.994
 make_full_inverse_cholesky          11  9.9    0.000    0.000   26.763   27.296
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   21.858   22.939
 apply_single                       127 13.6    0.001    0.001   21.857   22.938
 ot_diis_step                       116 11.6    0.014    0.015   21.525   21.527
 qs_ot_get_p                        127 10.4    0.001    0.002   20.687   21.330
 multiply_cannon_sync_h2d         29820 15.5   17.752   20.506   17.752   20.506
 cp_fm_cholesky_invert               11 10.9   16.403   16.415   16.403   16.415
 qs_ot_p2m_diag                      82 11.4    0.186    0.214   15.767   15.804
 make_m2s                          4970 13.5    0.085    0.090   14.087   15.793
 make_images                       4970 14.5    1.154    1.366   13.872   15.575
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   14.578   14.579
 sum_up_and_integrate               127 10.3    0.006    0.031   13.850   13.880
 integrate_v_rspace                 127 11.3    0.003    0.004   13.787   13.821
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.174   13.211
 calculate_rho_elec                 127  8.7    0.086    0.103   13.173   13.210
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   11.101   11.530
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   11.480   11.518
 cp_fm_diag_elpa_base                82 14.4   11.230   11.327   11.474   11.507
 init_scf_run                        11  5.9    0.000    0.001   11.471   11.472
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.470   11.472
 multiply_cannon_metrocomm4       27335 15.5    0.098    0.111    3.857   10.925
 dbcsr_mm_accdrv_process          61726 16.2    5.596    6.418   10.040   10.577
 mp_irecv_dv                      68888 16.3    3.657   10.526    3.657   10.526
 make_images_data                  4970 15.5    0.066    0.077    8.288   10.272
 hybrid_alltoall_any               5155 16.4    0.344    1.514    7.081    9.713
 pw_transfer                       1535 11.6    0.084    0.094    8.499    8.556
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.278    8.338
 wfi_extrapolate                     11  7.9    0.001    0.001    8.303    8.303
 grid_integrate_task_list           127 12.3    7.133    7.408    7.133    7.408
 fft_wrap_pw1pw2_140                519 13.2    0.927    0.942    7.325    7.399
 density_rs2pw                      127  9.7    0.006    0.006    6.950    7.360
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.280    7.056
 cp_fm_cholesky_decompose            22 10.9    6.833    6.918    6.833    6.918
 calculate_dm_sparse                127  9.5    0.001    0.001    6.455    6.640
 mp_sum_l                          7884 12.9    4.201    6.166    4.201    6.166
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.101    6.109
 fft3d_ps                          1281 14.7    2.805    2.975    5.852    5.901
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.224    5.400
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    5.311    5.393
 grid_collocate_task_list           127  9.7    4.960    5.270    4.960    5.270
 mp_allgather_i34                  2485 14.5    1.920    4.995    1.920    4.995
 mp_alltoall_d11v                  2401 14.1    4.056    4.588    4.056    4.588
 potential_pw2rs                    127 12.3    0.015    0.017    4.406    4.417
 mp_sum_d                          4454 12.1    2.685    4.102    2.685    4.102
 dbcsr_complete_redistribute        393 12.7    0.762    0.847    3.065    3.892
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=187.217000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=806.363636, yerr=5.580367
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/17/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                      2.906045E+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               3951168       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1697.1
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             947.740672E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1033760
 MPI messages size (bytes):
  total size                         2.695213E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.607194E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              279168              36591108096
    131072 < size <=  4194304              654272             987691483136
   4194304 < size <= 16777216               65184             925172558800
  16777216 < size                           28448             745747251200
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3995                  58307.
 MP_Allreduce        11065                   1000.
 MP_Sync                86
 MP_Alltoall          1700                9383497.
 MP_SendRecv          7874                  75008.
 MP_ISendRecv         7874                  75008.
 MP_Wait             21654
 MP_ISend            11660                 275234.
 MP_IRecv            11660                 275234.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.035  172.408  172.409
 qs_mol_dyn_low                       1  2.0    0.003    0.003  172.005  172.020
 qs_forces                           11  3.9    0.004    0.004  171.912  171.914
 qs_energies                         11  4.9    0.002    0.008  165.403  165.415
 scf_env_do_scf                      11  5.9    0.001    0.002  149.978  149.980
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  115.425  115.426
 velocity_verlet                     10  3.0    0.002    0.002  110.354  110.356
 dbcsr_multiply_generic            2485 12.5    0.186    0.192   81.306   82.555
 qs_scf_new_mos                     116  7.6    0.001    0.001   78.820   79.160
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   78.819   79.159
 ot_scf_mini                        116  9.6    0.004    0.004   74.620   75.043
 multiply_cannon                   2485 13.5    0.504    0.532   61.891   67.296
 multiply_cannon_loop              2485 14.5    1.124    1.189   58.842   61.693
 ot_mini                            116 10.6    0.001    0.002   42.177   42.586
 init_scf_loop                       11  6.9    0.001    0.003   34.457   34.458
 mp_waitall_1                    169034 16.6   24.261   34.442   24.261   34.442
 prepare_preconditioner              11  7.9    0.000    0.000   30.460   30.503
 make_preconditioner                 11  8.9    0.000    0.002   30.459   30.503
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.892   30.365
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.021   29.891   30.364
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.107   29.499
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.916   27.351
 multiply_cannon_multrec          19880 15.5   13.009   15.634   22.311   25.023
 multiply_cannon_metrocomm3       19880 15.5    0.062    0.066   15.150   24.639
 qs_ot_get_derivative               116 11.6    0.001    0.002   22.871   23.293
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   19.416   20.451
 apply_single                       127 13.6    0.001    0.001   19.415   20.450
 ot_diis_step                       116 11.6    0.018    0.020   19.196   19.197
 qs_ot_get_p                        127 10.4    0.002    0.003   17.929   18.428
 make_m2s                          4970 13.5    0.077    0.084   14.337   15.716
 make_images                       4970 14.5    1.133    1.229   14.102   15.477
 multiply_cannon_sync_h2d         19880 15.5   13.556   15.342   13.556   15.342
 cp_fm_cholesky_invert               11 10.9   14.062   14.071   14.062   14.071
 sum_up_and_integrate               127 10.3    0.002    0.003   13.753   13.779
 integrate_v_rspace                 127 11.3    0.003    0.005   13.694   13.721
 qs_ot_p2m_diag                      82 11.4    0.263    0.274   13.634   13.645
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.377   13.400
 calculate_rho_elec                 127  8.7    0.128    0.142   13.376   13.400
 cp_dbcsr_syevd                      82 12.4    0.005    0.007   12.600   12.602
 init_scf_run                        11  5.9    0.000    0.001   10.410   10.411
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.410   10.410
 make_images_data                  4970 15.5    0.063    0.074    8.583   10.355
 hybrid_alltoall_any               5155 16.4    0.442    2.008    7.401   10.012
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.521    9.544
 cp_fm_diag_elpa_base                82 14.4    9.119    9.257    9.517    9.540
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    8.981    9.284
 multiply_cannon_metrocomm4       17395 15.5    0.065    0.073    3.451    9.104
 dbcsr_mm_accdrv_process          41158 16.2    5.681    5.983    8.763    8.893
 mp_irecv_dv                      49801 16.2    3.324    8.849    3.324    8.849
 pw_transfer                       1535 11.6    0.084    0.102    8.635    8.736
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.413    8.519
 grid_integrate_task_list           127 12.3    7.299    7.707    7.299    7.707
 fft_wrap_pw1pw2_140                519 13.2    1.055    1.089    7.498    7.615
 wfi_extrapolate                     11  7.9    0.001    0.001    7.394    7.394
 cp_fm_upper_to_full                104 14.8    5.818    7.333    5.818    7.333
 cp_fm_cholesky_decompose            22 10.9    7.158    7.213    7.158    7.213
 density_rs2pw                      127  9.7    0.005    0.006    6.758    7.177
 dbcsr_complete_redistribute        393 12.7    1.167    1.197    4.537    6.304
 calculate_dm_sparse                127  9.5    0.001    0.001    5.792    5.887
 fft3d_ps                          1281 14.7    2.800    3.027    5.745    5.842
 grid_collocate_task_list           127  9.7    5.118    5.567    5.118    5.567
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.445    5.450
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.634    5.327
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    3.404    5.166
 mp_sum_l                          7884 12.9    3.259    4.699    3.259    4.699
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.551    4.682
 mp_alltoall_d11v                  2401 14.1    4.245    4.662    4.245    4.662
 mp_allgather_i34                  2485 14.5    1.553    4.610    1.553    4.610
 potential_pw2rs                    127 12.3    0.019    0.021    4.230    4.238
 transfer_fm_to_dbcsr                11  9.9    0.018    0.026    2.334    4.057
 mp_alltoall_i22                    712 14.1    1.984    3.914    1.984    3.914
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.855    3.887
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    3.720    3.720
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.469    3.515
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=172.409000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=897.454545, yerr=7.190444
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430456039424       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1962800054272       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986255912960       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992003932160       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753958699008       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613072052224       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239176077312       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239176077312       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911132921856       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.233020E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.387242E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806383904       0.0%      0.0%    100.0%
 number of processed stacks               6026880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1129.3
 marketing flops                   145.651870E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.177084E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1153224
 MPI messages size (bytes):
  total size                         2.039489E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.768511E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              322096              36390305792
    131072 < size <=  4194304              721976             792118951936
   4194304 < size <= 16777216               70800             669922227920
  16777216 < size                           30960             541065216000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  57626.
 MP_Allreduce        11184                   1079.
 MP_Sync                88
 MP_Alltoall          1724               12509604.
 MP_SendRecv          5934                  75008.
 MP_ISendRecv         5934                  75008.
 MP_Wait             22612
 MP_ISend            15064                 244788.
 MP_IRecv            15064                 244788.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.034  187.729  187.730
 qs_mol_dyn_low                       1  2.0    0.003    0.004  187.326  187.339
 qs_forces                           11  3.9    0.004    0.006  187.217  187.226
 qs_energies                         11  4.9    0.003    0.013  180.068  180.079
 scf_env_do_scf                      11  5.9    0.001    0.003  163.422  163.430
 velocity_verlet                     10  3.0    0.002    0.002  125.113  125.115
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  117.080  117.083
 dbcsr_multiply_generic            2529 12.6    0.197    0.204   80.628   81.137
 qs_scf_new_mos                     118  7.6    0.001    0.001   80.529   80.853
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   80.529   80.853
 ot_scf_mini                        118  9.6    0.003    0.004   75.917   76.228
 multiply_cannon                   2529 13.6    0.561    0.600   56.187   58.830
 multiply_cannon_loop              2529 14.6    1.866    1.927   52.438   53.766
 init_scf_loop                       11  6.9    0.001    0.004   46.219   46.222
 ot_mini                            118 10.6    0.001    0.001   42.931   43.240
 prepare_preconditioner              11  7.9    0.000    0.000   42.121   42.152
 make_preconditioner                 11  8.9    0.000    0.003   42.121   42.152
 make_full_inverse_cholesky          11  9.9    0.011    0.022   35.626   40.815
 multiply_cannon_multrec          30348 15.6   13.790   18.714   26.832   31.468
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.486   29.750
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.022   29.485   29.749
 mp_waitall_1                    149172 16.7   17.013   27.430   17.013   27.430
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.590   26.832
 qs_ot_get_derivative               118 11.6    0.001    0.002   23.245   23.557
 make_m2s                          5058 13.6    0.092    0.097   20.150   21.337
 make_images                       5058 14.6    1.957    2.266   19.841   21.032
 ot_diis_step                       118 11.6    0.018    0.019   19.559   19.561
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   19.144   19.554
 apply_single                       129 13.6    0.001    0.001   19.143   19.554
 qs_ot_get_p                        129 10.4    0.002    0.002   19.057   19.394
 cp_fm_upper_to_full                106 14.8   11.718   17.304   11.718   17.304
 cp_fm_cholesky_invert               11 10.9   15.785   15.793   15.785   15.793
 qs_ot_p2m_diag                      84 11.4    0.347    0.395   14.920   14.974
 multiply_cannon_metrocomm3       30348 15.6    0.049    0.052    6.427   14.801
 sum_up_and_integrate               129 10.3    0.002    0.004   14.067   14.096
 integrate_v_rspace                 129 11.3    0.003    0.004   14.007   14.038
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.879   13.911
 calculate_rho_elec                 129  8.7    0.173    0.189   13.879   13.911
 cp_dbcsr_syevd                      84 12.4    0.005    0.007   13.497   13.499
 dbcsr_mm_accdrv_process          62780 16.2    8.533    9.367   12.601   13.060
 dbcsr_complete_redistribute        397 12.7    1.483    1.598    9.184   13.060
 make_images_data                  5058 15.6    0.066    0.073   10.766   12.605
 hybrid_alltoall_any               5245 16.5    0.534    2.229    9.681   11.834
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002    7.816   11.696
 multiply_cannon_sync_h2d         30348 15.6   10.432   11.139   10.432   11.139
 init_scf_run                        11  5.9    0.000    0.001   10.737   10.739
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.737   10.738
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   10.302   10.319
 cp_fm_diag_elpa_base                84 14.4    9.319    9.660   10.295   10.313
 transfer_fm_to_dbcsr                11  9.9    0.001    0.005    6.472   10.247
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.800   10.034
 mp_alltoall_i22                    720 14.1    5.726    9.677    5.726    9.677
 pw_transfer                       1559 11.6    0.086    0.104    9.254    9.324
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.012    9.027    9.103
 fft_wrap_pw1pw2_140                527 13.2    1.259    1.315    8.054    8.136
 grid_integrate_task_list           129 12.3    7.552    7.958    7.552    7.958
 wfi_extrapolate                     11  7.9    0.001    0.001    7.650    7.650
 cp_fm_cholesky_decompose            22 10.9    7.426    7.511    7.426    7.511
 multiply_cannon_metrocomm4       25290 15.6    0.080    0.090    2.780    7.374
 density_rs2pw                      129  9.7    0.005    0.006    6.852    7.223
 mp_irecv_dv                      76751 16.2    2.628    7.102    2.628    7.102
 calculate_dm_sparse                129  9.5    0.001    0.001    6.291    6.381
 fft3d_ps                          1301 14.7    3.015    3.094    6.053    6.127
 grid_collocate_task_list           129  9.7    5.326    5.655    5.326    5.655
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.456    5.503
 mp_alltoall_d11v                  2429 14.1    4.960    5.397    4.960    5.397
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.430    4.517
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.372    4.459
 qs_energies_init_hamiltonians       11  5.9    0.001    0.006    4.426    4.427
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.266    4.329
 potential_pw2rs                    129 12.3    0.023    0.024    4.278    4.288
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.730000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1102.909091, yerr=25.432458
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420243808256       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528908111872       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514772E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.865089E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755942624       0.0%      0.0%    100.0%
 number of processed stacks               1960712       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3445.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.544360E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  240672
 MPI messages size (bytes):
  total size                         1.331455E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.532238E+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              113904              59718500352
   4194304 < size <= 16777216              104976             550376570880
  16777216 < size                           20208             721350290592
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8931                     51.
 MP_Alltoall          9654                 799394.
 MP_ISend            40068                2102573.
 MP_IRecv            40068                2101676.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  57947.
 MP_Allreduce        11127                   1165.
 MP_Sync                87
 MP_Alltoall          1712               18838222.
 MP_SendRecv          3840                 122880.
 MP_ISendRecv         3840                 122880.
 MP_Wait             16122
 MP_ISend            10680                 423556.
 MP_IRecv            10680                 423556.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.029  169.521  169.521
 qs_mol_dyn_low                       1  2.0    0.003    0.003  169.128  169.141
 qs_forces                           11  3.9    0.004    0.004  168.825  168.829
 qs_energies                         11  4.9    0.001    0.002  161.418  161.425
 scf_env_do_scf                      11  5.9    0.001    0.001  144.368  144.375
 velocity_verlet                     10  3.0    0.002    0.002  111.633  111.649
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  108.725  108.726
 dbcsr_multiply_generic            2507 12.6    0.189    0.194   72.152   72.561
 qs_scf_new_mos                     117  7.6    0.001    0.001   71.695   71.808
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   71.694   71.807
 ot_scf_mini                        117  9.6    0.004    0.004   67.267   67.381
 multiply_cannon                   2507 13.6    0.562    0.577   53.579   56.582
 multiply_cannon_loop              2507 14.6    0.808    0.840   50.465   51.481
 ot_mini                            117 10.6    0.001    0.001   37.790   37.894
 init_scf_loop                       11  6.9    0.000    0.000   35.493   35.494
 prepare_preconditioner              11  7.9    0.000    0.000   31.653   31.682
 make_preconditioner                 11  8.9    0.000    0.000   31.653   31.682
 mp_waitall_1                    125778 16.7   24.849   31.442   24.849   31.442
 make_full_inverse_cholesky          11  9.9    0.013    0.028   29.518   29.782
 rebuild_ks_matrix                  128  8.3    0.001    0.001   29.137   29.281
 qs_ks_build_kohn_sham_matrix       128  9.3    0.018    0.022   29.137   29.281
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.589   26.722
 multiply_cannon_multrec          10028 15.6   10.300   16.057   17.901   22.679
 qs_ot_get_derivative               117 11.6    0.002    0.002   20.495   20.600
 multiply_cannon_metrocomm3       10028 15.6    0.024    0.025   12.969   20.457
 cp_fm_cholesky_invert               11 10.9   18.124   18.130   18.124   18.130
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   17.333   17.508
 apply_single                       128 13.6    0.001    0.001   17.333   17.508
 ot_diis_step                       117 11.6    0.020    0.020   17.214   17.214
 qs_ot_get_p                        128 10.4    0.002    0.002   16.761   16.916
 make_m2s                          5014 13.6    0.064    0.069   14.625   15.562
 make_images                       5014 14.6    2.162    2.593   14.316   15.245
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.208   14.258
 calculate_rho_elec                 128  8.7    0.254    0.265   14.207   14.257
 sum_up_and_integrate               128 10.3    0.002    0.003   14.174   14.224
 integrate_v_rspace                 128 11.3    0.004    0.004   14.114   14.165
 qs_ot_p2m_diag                      83 11.4    0.496    0.501   12.984   13.001
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   11.821   11.822
 multiply_cannon_sync_h2d         10028 15.6   10.693   11.322   10.693   11.322
 init_scf_run                        11  5.9    0.000    0.001   10.266   10.266
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.266   10.266
 pw_transfer                       1547 11.6    0.085    0.095    9.864    9.900
 make_images_data                  5014 15.6    0.055    0.066    8.385    9.794
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.010    9.642    9.684
 hybrid_alltoall_any               5200 16.5    0.838    3.767    8.203    9.355
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    8.972    8.985
 cp_fm_diag_elpa_base                83 14.4    8.738    8.815    8.969    8.981
 fft_wrap_pw1pw2_140                523 13.2    1.669    1.700    8.539    8.580
 grid_integrate_task_list           128 12.3    7.788    8.135    7.788    8.135
 dbcsr_mm_accdrv_process          20762 16.1    3.415    4.476    7.255    8.110
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.021    8.095
 cp_fm_cholesky_decompose            22 10.9    7.848    7.965    7.848    7.965
 multiply_cannon_metrocomm1       10028 15.6    0.030    0.031    4.256    7.484
 wfi_extrapolate                     11  7.9    0.001    0.001    7.294    7.295
 density_rs2pw                      128  9.7    0.005    0.005    6.936    7.243
 calculate_dm_sparse                128  9.5    0.001    0.001    6.072    6.154
 fft3d_ps                          1291 14.7    3.141    3.250    6.094    6.129
 multiply_cannon_metrocomm4        7521 15.6    0.026    0.030    1.870    5.862
 grid_collocate_task_list           128  9.7    5.563    5.839    5.563    5.839
 mp_irecv_dv                      28860 15.9    1.828    5.766    1.828    5.766
 dbcsr_complete_redistribute        395 12.7    2.066    2.116    5.224    5.578
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    5.219    5.220
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.053    5.068
 mp_alltoall_d11v                  2415 14.1    4.595    4.954    4.595    4.954
 mp_allgather_i34                  2507 14.6    1.302    4.603    1.302    4.603
 potential_pw2rs                    128 12.3    0.026    0.026    4.350    4.356
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.000    4.048
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.579    3.915
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.620    3.714
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.651    3.700
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.382    3.692
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.420    3.517
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.450    3.464
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=169.521000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1447.636364, yerr=22.740723
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.785520E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks               1979552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3438.3
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank               3.179831E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101080
 MPI messages size (bytes):
  total size                         1.144901E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.326685E+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               45568              35366371328
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726591885696
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  58825.
 MP_Allreduce        11137                   1501.
 MP_Sync                87
 MP_Alltoall          1724               36993750.
 MP_SendRecv          1806                 218624.
 MP_ISendRecv         1806                 218624.
 MP_Wait              9876
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.043  293.725  293.727
 qs_mol_dyn_low                       1  2.0    0.003    0.003  293.180  293.196
 qs_forces                           11  3.9    0.005    0.005  293.078  293.080
 qs_energies                         11  4.9    0.002    0.002  284.196  284.200
 scf_env_do_scf                      11  5.9    0.001    0.001  261.706  261.715
 velocity_verlet                     10  3.0    0.002    0.002  212.898  212.906
 scf_env_do_scf_inner_loop          118  6.6    0.004    0.008  137.040  137.042
 init_scf_loop                       11  6.9    0.000    0.000  124.388  124.390
 prepare_preconditioner              11  7.9    0.000    0.000  119.537  119.560
 make_preconditioner                 11  8.9    0.000    0.000  119.537  119.560
 make_full_inverse_cholesky          11  9.9    0.036    0.039   95.421  116.656
 qs_scf_new_mos                     118  7.6    0.001    0.001   91.650   91.758
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   91.649   91.758
 ot_scf_mini                        118  9.6    0.004    0.004   86.748   86.804
 dbcsr_multiply_generic            2527 12.6    0.221    0.229   83.177   83.720
 cp_fm_upper_to_full                105 14.8   52.597   75.693   52.597   75.693
 multiply_cannon                   2527 13.6    0.689    0.724   59.541   60.890
 multiply_cannon_loop              2527 14.6    1.059    1.080   55.445   56.985
 ot_mini                            118 10.6    0.001    0.001   45.447   45.531
 dbcsr_complete_redistribute        395 12.7    3.966    4.027   30.127   43.217
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   26.583   39.659
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   24.072   36.999
 rebuild_ks_matrix                  129  8.3    0.001    0.001   35.111   35.169
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.017   35.111   35.168
 mp_alltoall_i22                    718 14.1   21.846   35.014   21.846   35.014
 cp_fm_cholesky_invert               11 10.9   33.520   33.526   33.520   33.526
 mp_waitall_1                    104500 16.8   28.659   32.722   28.659   32.722
 qs_ks_update_qs_env                129  7.6    0.001    0.001   32.585   32.640
 qs_ot_get_p                        129 10.4    0.002    0.002   26.232   26.363
 qs_ot_get_derivative               118 11.6    0.002    0.002   25.132   25.185
 qs_ot_p2m_diag                      83 11.4    0.880    0.884   22.018   22.050
 multiply_cannon_metrocomm3       10108 15.6    0.025    0.025   19.229   20.680
 make_m2s                          5054 13.6    0.074    0.076   18.895   20.393
 ot_diis_step                       118 11.6    0.022    0.022   20.269   20.269
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   20.202   20.204
 make_images                       5054 14.6    3.083    3.279   18.407   19.903
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.541   19.706
 apply_single                       129 13.6    0.001    0.001   19.541   19.705
 multiply_cannon_multrec          10108 15.6   10.331   12.185   18.168   18.267
 qs_rho_update_rho_low              129  7.7    0.001    0.001   17.525   17.535
 calculate_rho_elec                 129  8.7    0.482    0.483   17.524   17.534
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.993   16.994
 cp_fm_diag_elpa_base                83 14.4   12.593   14.212   16.989   16.990
 sum_up_and_integrate               129 10.3    0.002    0.002   16.614   16.702
 integrate_v_rspace                 129 11.3    0.004    0.005   16.551   16.639
 multiply_cannon_sync_h2d         10108 15.6   14.416   14.462   14.416   14.462
 pw_transfer                       1559 11.6    0.096    0.097   13.360   13.372
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.012   13.121   13.131
 hybrid_alltoall_any               5240 16.5    1.327    3.092   10.901   13.082
 make_images_data                  5054 15.6    0.064    0.069   10.718   12.939
 init_scf_run                        11  5.9    0.000    0.001   12.146   12.147
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.146   12.147
 fft_wrap_pw1pw2_140                527 13.2    3.246    3.302   11.659   11.672
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.872    9.912
 dbcsr_mm_accdrv_process          20926 16.1    4.284    6.115    7.585    9.442
 cp_fm_cholesky_decompose            22 10.9    9.126    9.207    9.126    9.207
 wfi_extrapolate                     11  7.9    0.001    0.001    9.037    9.037
 grid_integrate_task_list           129 12.3    8.617    8.813    8.617    8.813
 density_rs2pw                      129  9.7    0.005    0.005    8.491    8.540
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    8.154    8.155
 fft3d_ps                          1301 14.7    4.002    4.009    7.538    7.586
 mp_alltoall_d11v                  2423 14.1    6.962    7.113    6.962    7.113
 calculate_dm_sparse                129  9.5    0.001    0.001    6.772    6.809
 grid_collocate_task_list           129  9.7    6.465    6.549    6.465    6.549
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.312    6.348
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.206    6.276
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=293.727000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2866.636364, yerr=147.234058
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               1.260843E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255646.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.032   84.932   84.934
 qs_energies                          1  2.0    0.000    0.000   84.472   84.486
 ls_scf                               1  3.0    0.000    0.000   83.576   83.590
 dbcsr_multiply_generic             111  6.7    0.014    0.016   72.578   72.753
 multiply_cannon                    111  7.7    0.017    0.020   55.883   57.098
 multiply_cannon_loop               111  8.7    0.229    0.247   52.492   53.876
 ls_scf_main                          1  4.0    0.000    0.000   52.255   52.266
 density_matrix_trs4                  2  5.0    0.002    0.003   46.717   46.790
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.281   28.282
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.158   27.210
 mp_waitall_1                     11031 10.9   22.481   25.314   22.481   25.314
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   24.998   25.013
 multiply_cannon_multrec           2664  9.7    8.155    8.840   15.550   17.306
 multiply_cannon_sync_h2d          2664  9.7   13.496   15.756   13.496   15.756
 make_m2s                           222  7.7    0.009    0.012   12.997   13.454
 make_images                        222  8.7    0.098    0.108   12.974   13.432
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.831   12.935
 make_images_data                   222  9.7    0.004    0.005    7.592    8.120
 dbcsr_mm_accdrv_process           4760 10.4    0.592    0.722    7.012    8.044
 hybrid_alltoall_any                227 10.6    0.215    1.838    6.571    7.830
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.393    7.347
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.217    7.136    6.217    7.136
 calculate_norms                   4752  9.8    5.504    6.218    5.504    6.218
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.048    5.180
 mp_sum_l                           887  5.1    3.160    4.902    3.160    4.902
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.016    2.060    3.842
 mp_irecv_dv                       6231 10.9    2.044    3.808    2.044    3.808
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.390    3.719
 make_images_sizes                  222  9.7    0.000    0.000    0.651    3.665
 mp_alltoall_i44                    222 10.7    0.651    3.664    0.651    3.664
 arnoldi_extremal                     4  6.8    0.000    0.000    3.203    3.224
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.203    3.224
 build_subspace                      16  8.4    0.009    0.012    3.108    3.110
 ls_scf_post                          1  4.0    0.000    0.000    3.040    3.054
 ls_scf_store_result                  1  5.0    0.000    0.000    2.868    2.902
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.400    2.727
 dbcsr_merge_single_wm              555 10.7    0.466    0.621    2.392    2.718
 make_images_pack                   222  9.7    2.207    2.621    2.209    2.623
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.311    2.558
 dbcsr_sort_data                    658 11.4    2.184    2.479    2.184    2.479
 dbcsr_matrix_vector_mult_local     304 10.0    2.062    2.456    2.064    2.458
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.302    2.376
 buffer_matrices_ensure_size        222  8.7    1.756    2.164    1.756    2.164
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.766    1.767
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.757    1.758
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.757    1.758
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=84.934000, 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/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               2.173813E+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    0.035    0.061   90.162   90.164
 qs_energies                          1  2.0    0.000    0.001   89.635   89.639
 ls_scf                               1  3.0    0.001    0.004   88.303   88.307
 dbcsr_multiply_generic             111  6.7    0.015    0.016   74.507   74.766
 multiply_cannon                    111  7.7    0.027    0.035   52.508   57.558
 ls_scf_main                          1  4.0    0.000    0.002   54.475   54.483
 multiply_cannon_loop               111  8.7    0.136    0.147   49.713   53.308
 density_matrix_trs4                  2  5.0    0.003    0.007   48.838   49.032
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.081   30.085
 mp_waitall_1                      9105 10.9   20.574   29.862   20.574   29.862
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.883   28.974
 multiply_cannon_multrec           1332  9.7   13.345   16.504   22.639   26.765
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.535   26.548
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.300   20.597
 make_m2s                           222  7.7    0.006    0.007   15.159   15.689
 make_images                        222  8.7    1.369    1.701   15.129   15.660
 dbcsr_mm_accdrv_process           4041 10.4    0.369    0.557    8.893   10.562
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.408   10.005    8.408   10.005
 make_images_data                   222  9.7    0.004    0.005    8.793    9.688
 hybrid_alltoall_any                227 10.6    0.541    2.555    8.147    9.470
 mp_sum_l                           887  5.1    5.384    8.597    5.384    8.597
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.215    7.754
 mp_irecv_dv                       3311 11.0    3.196    7.697    3.196    7.697
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.114    6.910
 calculate_norms                   2376  9.8    6.072    6.636    6.072    6.636
 multiply_cannon_sync_h2d          1332  9.7    4.866    6.340    4.866    6.340
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.893    5.114
 arnoldi_extremal                     4  6.8    0.000    0.000    4.600    4.615
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.600    4.615
 build_subspace                      16  8.4    0.014    0.021    4.351    4.355
 ls_scf_post                          1  4.0    0.000    0.002    3.746    3.750
 ls_scf_store_result                  1  5.0    0.000    0.000    3.436    3.570
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.149    3.360
 dbcsr_matrix_vector_mult_local     304 10.0    2.735    3.212    2.737    3.214
 mp_allgather_i34                   111  8.7    0.783    3.018    0.783    3.018
 ls_scf_dm_to_ks                      2  5.0    0.000    0.001    2.590    2.698
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.128    2.519
 dbcsr_data_new                    4174 10.1    2.114    2.387    2.114    2.387
 make_images_pack                   222  9.7    1.819    2.132    1.821    2.134
 dbcsr_sort_data                    436 11.2    1.835    2.121    1.835    2.121
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.850    1.854
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.838    1.841
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.010    1.838    1.841
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.164000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1780.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               2.924732E+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    0.054    0.076   92.922   92.926
 qs_energies                          1  2.0    0.000    0.001   92.157   92.160
 ls_scf                               1  3.0    0.000    0.002   90.733   90.737
 dbcsr_multiply_generic             111  6.7    0.016    0.020   75.435   75.718
 ls_scf_main                          1  4.0    0.000    0.002   56.557   56.562
 multiply_cannon                    111  7.7    0.032    0.063   52.232   56.400
 multiply_cannon_loop               111  8.7    0.117    0.133   49.466   53.604
 density_matrix_trs4                  2  5.0    0.002    0.004   50.686   50.924
 mp_waitall_1                      7281 11.0   23.713   33.197   23.713   33.197
 ls_scf_init_scf                      1  4.0    0.000    0.001   30.505   30.510
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.257   29.374
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.887   26.897
 multiply_cannon_multrec            888  9.7   12.694   15.374   21.270   24.552
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.001   23.026
 make_m2s                           222  7.7    0.006    0.007   16.432   17.194
 make_images                        222  8.7    1.587    1.862   16.394   17.154
 make_images_data                   222  9.7    0.004    0.004    9.533   10.730
 hybrid_alltoall_any                227 10.6    0.639    2.956    9.107   10.339
 dbcsr_mm_accdrv_process           3754 10.4    0.317    0.492    8.094    9.353
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.660    8.861    7.660    8.861
 mp_sum_l                           887  5.1    5.095    8.757    5.095    8.757
 multiply_cannon_sync_h2d           888  9.7    6.056    7.148    6.056    7.148
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.823    7.088
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.942    7.041
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.484    6.991
 mp_irecv_dv                       2335 11.1    2.468    6.927    2.468    6.927
 arnoldi_extremal                     4  6.8    0.000    0.000    5.057    5.071
 arnoldi_normal_ev                    4  7.8    0.002    0.010    5.057    5.071
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.733    4.985
 calculate_norms                   1584  9.8    4.370    4.861    4.370    4.861
 build_subspace                      16  8.4    0.014    0.020    4.756    4.765
 mp_allgather_i34                   111  8.7    0.883    3.788    0.883    3.788
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.416    3.743
 ls_scf_post                          1  4.0    0.000    0.002    3.670    3.674
 dbcsr_matrix_vector_mult_local     304 10.0    3.016    3.581    3.018    3.583
 ls_scf_store_result                  1  5.0    0.000    0.000    3.423    3.491
 ls_scf_dm_to_ks                      2  5.0    0.000    0.001    2.852    2.957
 dbcsr_data_new                    4116  9.9    2.114    2.460    2.114    2.460
 make_images_sizes                  222  9.7    0.000    0.000    1.071    2.334
 mp_alltoall_i44                    222 10.7    1.071    2.334    1.071    2.334
 dbcsr_sort_data                    325 11.1    1.879    2.087    1.879    2.087
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.906    1.912
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.888    1.894
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.014    1.888    1.894
 make_images_pack                   222  9.7    1.624    1.886    1.627    1.889
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.926000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2286.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               3.386008E+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    0.028    0.045   96.686   96.686
 qs_energies                          1  2.0    0.000    0.000   96.103   96.108
 ls_scf                               1  3.0    0.000    0.000   94.414   94.419
 dbcsr_multiply_generic             111  6.7    0.016    0.018   78.317   78.569
 ls_scf_main                          1  4.0    0.000    0.000   58.682   58.683
 multiply_cannon                    111  7.7    0.040    0.081   51.681   55.433
 density_matrix_trs4                  2  5.0    0.002    0.003   52.567   52.682
 multiply_cannon_loop               111  8.7    0.153    0.165   46.744   49.575
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.532   32.534
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.330   31.402
 mp_waitall_1                      6369 11.0   22.793   29.984   22.793   29.984
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   28.863   28.873
 multiply_cannon_multrec           1332  9.7   14.115   17.190   22.048   25.788
 make_m2s                           222  7.7    0.007    0.008   21.230   22.563
 make_images                        222  8.7    3.138    3.603   21.180   22.515
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.268   16.728
 make_images_data                   222  9.7    0.004    0.004   11.841   13.391
 hybrid_alltoall_any                227 10.6    0.797    3.741   11.265   12.793
 dbcsr_mm_accdrv_process           3641 10.4    0.284    0.517    7.574    9.068
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.124    8.572    7.124    8.572
 mp_sum_l                           887  5.1    3.810    7.078    3.810    7.078
 multiply_cannon_sync_h2d          1332  9.7    5.503    6.153    5.503    6.153
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.102    6.006
 mp_irecv_dv                       3229 10.9    2.077    5.926    2.077    5.926
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.946    5.673
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.514    5.288
 arnoldi_extremal                     4  6.8    0.000    0.000    5.177    5.191
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.177    5.191
 build_subspace                      16  8.4    0.014    0.021    4.845    4.853
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.524    4.682
 calculate_norms                   2376  9.8    4.179    4.563    4.179    4.563
 mp_allgather_i34                   111  8.7    2.060    4.132    2.060    4.132
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    3.565    3.869
 dbcsr_matrix_vector_mult_local     304 10.0    3.187    3.687    3.189    3.689
 dbcsr_sort_data                    658 11.4    3.103    3.428    3.103    3.428
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.847    3.222
 dbcsr_merge_single_wm              555 10.7    0.540    0.669    2.838    3.213
 ls_scf_post                          1  4.0    0.000    0.000    3.201    3.207
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.019    3.060
 ls_scf_store_result                  1  5.0    0.000    0.000    2.958    3.011
 dbcsr_data_release               10477 10.7    1.585    2.416    1.585    2.416
 dbcsr_finalize                     304  7.8    0.049    0.061    1.806    1.964
 buffer_matrices_ensure_size        222  8.7    1.595    1.964    1.595    1.964
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.686000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2688.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               4.777320E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265536.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.035    0.050   91.758   91.759
 qs_energies                          1  2.0    0.000    0.000   91.032   91.037
 ls_scf                               1  3.0    0.000    0.000   89.027   89.031
 dbcsr_multiply_generic             111  6.7    0.017    0.018   70.694   70.940
 ls_scf_main                          1  4.0    0.000    0.000   56.461   56.461
 multiply_cannon                    111  7.7    0.070    0.137   52.823   55.829
 multiply_cannon_loop               111  8.7    0.088    0.097   50.229   51.738
 density_matrix_trs4                  2  5.0    0.002    0.003   49.555   49.603
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.150   29.153
 mp_waitall_1                      5436 11.0   24.535   28.538   24.535   28.538
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.893   27.928
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.804   25.820
 multiply_cannon_multrec            444  9.7   13.629   16.624   20.735   22.346
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.964   15.798
 make_m2s                           222  7.7    0.005    0.005   13.391   14.330
 make_images                        222  8.7    2.039    2.477   13.324   14.262
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.220   13.400
 make_images_data                   222  9.7    0.003    0.004    8.169    9.679
 hybrid_alltoall_any                227 10.6    0.802    3.810    8.080    9.586
 dbcsr_mm_accdrv_process           3003 10.4    0.366    0.415    6.791    7.994
 multiply_cannon_sync_h2d           444  9.7    6.793    7.992    6.793    7.992
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.424    7.579    6.424    7.579
 arnoldi_extremal                     4  6.8    0.000    0.000    5.767    5.784
 arnoldi_normal_ev                    4  7.8    0.002    0.005    5.767    5.784
 build_subspace                      16  8.4    0.015    0.020    5.377    5.390
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.384    4.608
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.022    4.154    4.358
 dbcsr_matrix_vector_mult_local     304 10.0    3.698    4.169    3.700    4.171
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.542    4.068
 mp_irecv_dv                       1241 11.2    1.530    4.036    1.530    4.036
 mp_sum_l                           887  5.1    2.473    4.033    2.473    4.033
 mp_allgather_i34                   111  8.7    1.159    3.709    1.159    3.709
 calculate_norms                    792  9.8    3.610    3.703    3.610    3.703
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.515    3.591
 ls_scf_post                          1  4.0    0.000    0.000    3.417    3.422
 ls_scf_store_result                  1  5.0    0.000    0.000    3.203    3.244
 make_images_sizes                  222  9.7    0.000    0.000    0.848    3.103
 mp_alltoall_i44                    222 10.7    0.847    3.102    0.847    3.102
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.702    3.010
 dbcsr_data_new                    4608  9.7    1.813    2.318    1.813    2.318
 dbcsr_finalize                     304  7.8    0.062    0.077    2.194    2.290
 dbcsr_merge_all                    275  8.9    0.479    0.532    2.053    2.135
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.035    2.036
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.003    2.004
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.003    2.004
 qs_energies_init_hamiltonians        1  3.0    0.003    0.022    1.989    1.989
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=91.759000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3752.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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               8.894636E+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    0.098    0.127  107.311  107.312
 qs_energies                          1  2.0    0.000    0.000  105.894  105.903
 ls_scf                               1  3.0    0.000    0.000  102.924  102.933
 dbcsr_multiply_generic             111  6.7    0.023    0.027   76.520   76.672
 ls_scf_main                          1  4.0    0.000    0.000   63.738   63.739
 density_matrix_trs4                  2  5.0    0.002    0.003   54.703   54.762
 multiply_cannon                    111  7.7    0.162    0.349   50.276   52.672
 multiply_cannon_loop               111  8.7    0.100    0.103   47.165   47.764
 ls_scf_init_scf                      1  4.0    0.000    0.000   35.419   35.420
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   33.860   33.887
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   31.140   31.147
 mp_waitall_1                      4527 11.1   21.966   25.656   21.966   25.656
 make_m2s                           222  7.7    0.005    0.005   22.583   23.794
 make_images                        222  8.7    3.570    3.884   22.475   23.686
 multiply_cannon_multrec            444  9.7   17.855   18.622   22.492   23.280
 hybrid_alltoall_any                227 10.6    1.657    3.631   12.803   15.706
 make_images_data                   222  9.7    0.004    0.004   13.012   15.257
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.383   12.117
 multiply_cannon_sync_h2d           444  9.7    8.789    8.845    8.789    8.845
 arnoldi_extremal                     4  6.8    0.000    0.000    7.391    7.402
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.391    7.402
 build_subspace                      16  8.4    0.026    0.036    6.841    6.854
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.456    5.635
 dbcsr_matrix_vector_mult_local     304 10.0    5.046    5.378    5.048    5.381
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.168    5.265
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.871    5.131
 dbcsr_mm_accdrv_process           1814 10.4    0.314    0.357    4.462    4.594
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.124    4.259    4.124    4.259
 mp_allgather_i34                   111  8.7    1.230    3.946    1.230    3.946
 ls_scf_post                          1  4.0    0.000    0.000    3.767    3.777
 make_images_sizes                  222  9.7    0.000    0.000    1.448    3.574
 mp_alltoall_i44                    222 10.7    1.447    3.573    1.447    3.573
 ls_scf_store_result                  1  5.0    0.000    0.000    3.490    3.524
 calculate_norms                    792  9.8    3.232    3.268    3.232    3.268
 dbcsr_finalize                     304  7.8    0.082    0.089    3.086    3.194
 dbcsr_merge_all                    275  8.9    0.883    0.915    2.864    2.970
 qs_energies_init_hamiltonians        1  3.0    0.000    0.001    2.939    2.939
 dbcsr_complete_redistribute          5  7.6    1.432    1.471    2.743    2.857
 dbcsr_sort_data                    325 11.1    2.437    2.520    2.437    2.520
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.398    2.513
 compute_matrix_preconditioner        1  6.0    0.002    0.002    2.498    2.506
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.455    2.456
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.389    2.391
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.389    2.391
 dbcsr_new_transposed                 4  7.5    0.243    0.255    2.283    2.302
 dbcsr_data_new                    6591  9.6    1.830    2.285    1.830    2.285
 dbcsr_frobenius_norm                74  6.6    2.057    2.136    2.215    2.253
 dbcsr_add_d                        103  6.2    0.000    0.000    2.131    2.208
 dbcsr_add_anytype                  103  7.2    0.859    0.892    2.131    2.207
 dbcsr_data_release               12724 10.6    1.985    2.171    1.985    2.171
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.312000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7029.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/1df1199c145652d4a172ffedffd9b9e59ce98d27_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             591.679488E+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              993462357.
 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    0.022    0.054  220.246  220.248
 qs_mol_dyn_low                       1  2.0    0.003    0.008  219.234  219.256
 qs_forces                            5  3.8    0.005    0.035  219.146  219.148
 qs_energies                          5  4.8    0.002    0.009  216.217  216.243
 scf_env_do_scf                       5  5.8    0.000    0.006  203.225  203.227
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.007  177.020  177.022
 qs_scf_new_mos                     105  7.6    0.000    0.001  138.374  138.506
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  138.373  138.506
 dbcsr_multiply_generic            1445 12.2    0.129    0.140  130.577  130.985
 ot_scf_mini                        105  9.6    0.003    0.004  128.569  128.719
 multiply_cannon                   1445 13.2    0.275    0.285  112.179  113.697
 multiply_cannon_loop              1445 14.2    2.873    3.031  110.579  111.793
 velocity_verlet                      4  3.0    0.001    0.002  104.760  104.761
 ot_mini                            105 10.6    0.001    0.003   59.514   59.640
 multiply_cannon_multrec          69360 15.2   29.598   34.454   39.533   44.514
 mp_waitall_1                    488190 16.1   33.582   40.056   33.582   40.056
 qs_ot_get_p                        112 10.4    0.001    0.002   39.283   39.614
 qs_ot_get_derivative                55 11.6    0.001    0.002   37.864   37.964
 multiply_cannon_sync_h2d         69360 15.2   29.121   32.775   29.121   32.775
 multiply_cannon_metrocomm3       69360 15.2    0.199    0.214   25.184   31.205
 qs_ot_p2m_diag                      40 11.0    0.020    0.034   28.667   28.783
 rebuild_ks_matrix                  110  8.4    0.000    0.000   28.236   28.417
 qs_ks_build_kohn_sham_matrix       110  9.4    0.012    0.023   28.235   28.416
 init_scf_loop                        7  6.6    0.001    0.016   26.176   26.178
 qs_ks_update_qs_env                112  7.6    0.001    0.001   25.902   26.064
 cp_dbcsr_syevd                      40 12.0    0.002    0.003   25.494   25.495
 apply_preconditioner_dbcsr          62 12.6    0.000    0.001   22.911   23.144
 apply_single                        62 13.6    0.000    0.000   22.911   23.144
 prepare_preconditioner               7  7.6    0.000    0.000   21.396   21.433
 make_preconditioner                  7  8.6    0.000    0.004   21.396   21.433
 ot_new_cg_direction                 55 11.6    0.001    0.002   20.946   20.946
 cp_fm_syevd                         40 13.0    0.000    0.001   20.492   20.643
 qs_rho_update_rho_low              110  7.6    0.000    0.004   16.092   16.455
 calculate_rho_elec                 110  8.6    0.030    0.036   16.092   16.454
 cp_fm_redistribute_end              40 14.0    7.938   15.838    7.942   15.839
 cp_fm_syevd_base                    40 14.0    7.890   15.792    7.890   15.792
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.619   14.790
 make_full_inverse_cholesky           7  9.6    0.000    0.000   14.413   14.485
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   13.789   13.873
 mp_sum_l                          4764 12.2   11.835   12.664   11.835   12.664
 calculate_dm_sparse                110  9.5    0.000    0.001   11.335   11.529
 pw_transfer                       1645 12.4    0.079    0.102   11.226   11.399
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.015   11.088   11.265
 density_rs2pw                      110  9.6    0.005    0.006   10.417   10.862
 dbcsr_mm_accdrv_process         154766 15.8    6.332    6.512    9.803   10.629
 init_scf_run                         5  5.8    0.000    0.001   10.362   10.363
 scf_env_initial_rho_setup            5  6.8    0.001    0.006   10.362   10.363
 cp_fm_cholesky_invert                7 10.6   10.182   10.189   10.182   10.189
 qs_vxc_create                      110 10.4    0.003    0.027   10.145   10.183
 qs_ot_get_derivative_diag           18 12.0    0.000    0.000   10.004   10.086
 fft_wrap_pw1pw2_240                915 15.0    0.841    0.914    9.721    9.911
 check_diag                          80 13.5    8.594    8.886    9.331    9.482
 sum_up_and_integrate                60 10.3    0.001    0.004    8.149    8.159
 integrate_v_rspace                  60 11.3    0.001    0.002    8.132    8.143
 fft3d_pb                           915 16.0    2.398    2.575    7.891    8.069
 transfer_rs2pw                     445 10.6    0.007    0.009    7.288    7.673
 xc_rho_set_and_dset_create         110 12.4    0.076    0.095    7.192    7.430
 multiply_cannon_metrocomm1       69360 15.2    0.097    0.103    4.339    6.828
 xc_vxc_pw_create                    60 11.3    0.039    0.052    6.772    6.810
 make_full_single_inverse             7  9.6    0.001    0.007    6.726    6.764
 acc_transpose_blocks             69360 15.2    0.361    0.377    6.434    6.705
 make_m2s                          2890 13.2    0.079    0.091    6.066    6.627
 make_images                       2890 14.2    0.238    0.259    5.957    6.518
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.003    6.036    6.054
 xc_pw_derive                       510 13.4    0.006    0.007    5.965    6.026
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    5.620    5.667
 calculate_first_density_matrix       1  7.0    0.001    0.007    5.563    5.587
 mp_alltoall_z22v                  2340 17.7    4.874    5.153    4.874    5.153
 multiply_cannon_metrocomm4       67915 15.2    0.185    0.201    2.019    5.079
 mp_waitany                        7680 13.5    4.333    4.845    4.333    4.845
 mp_irecv_dv                     143422 16.1    1.710    4.503    1.710    4.503
 wfi_extrapolate                      5  7.8    0.000    0.002    4.480    4.480
 potential_pw2rs                     60 12.3    0.002    0.003    4.415    4.442
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=220.248000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=562.200000, yerr=2.785678
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 1df1199c145652d4a172ffedffd9b9e59ce98d27
Summary: empty
Status: OK