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


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 GIT Revision: 5080151e8b1ac516ab82332683adfb2cbf2d479f


################# 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, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.2,
#              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: 21.06.2023
#
# \
   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_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.8.2
#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
HDF5_VER       := 1.12.0
# 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))
   HDF5_VER       := $(strip $(HDF5_VER))
   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib
   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__HDF5
   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
   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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/01
 job id: 48379777
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/02
 job id: 48379778
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/03
 job id: 48379779
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/04
 job id: 48379780
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/05
 job id: 48379781
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/06
 job id: 48379782
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/07
 job id: 48379783
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/08
 job id: 48379784
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/09
 job id: 48379785
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/10
 job id: 48379786
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/11
 job id: 48379787
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/12
 job id: 48379788
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/13
 job id: 48379789
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/14
 job id: 48379790
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/15
 job id: 48379791
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/16
 job id: 48379792
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/17
 job id: 48379793
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/18
 job id: 48379794
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/19
 job id: 48379795
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/20
 job id: 48379796
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/21
 job id: 48379797
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/22
 job id: 48379798
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/23
 job id: 48379799
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/24
 job id: 48379800
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/25
 job id: 48379801
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/26
 job id: 48379802
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/27
 job id: 48379803
 --- 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/5080151e8b1ac516ab82332683adfb2cbf2d479f_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    0.033    0.041  134.808  134.816
 farming_run                          1  2.0  133.601  133.618  134.735  134.781
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.496736E+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    0.007    0.026  114.995  114.995
 qs_energies                          1  2.0    0.000    0.000  114.739  114.740
 mp2_main                             1  3.0    0.000    0.000  112.672  112.673
 mp2_gpw_main                         1  4.0    0.027    0.033  111.681  111.683
 mp2_ri_gpw_compute_in                1  5.0    0.173    0.176   92.674   93.120
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   54.746   55.191
 mp2_eri_3c_integrate_gpw           272  7.0    0.153    0.165   41.130   46.261
 get_2c_integrals                     1  6.0    0.008    0.009   37.185   37.754
 integrate_v_rspace                 273  8.0    0.440    0.452   24.695   29.574
 pw_transfer                       6555 10.6    0.372    0.389   26.971   27.686
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.047   25.585   26.236
 grid_integrate_task_list           273  9.0   20.593   25.942   20.593   25.942
 fft_wrap_pw1pw2_100               2178 12.4    1.171    1.473   23.146   23.786
 compute_2c_integrals                 1  7.0    0.015    0.017   19.497   19.499
 compute_2c_integrals_loop_lm         1  8.0    0.003    0.004   18.727   19.220
 mp2_eri_2c_integrate_gpw             1  9.0    2.354    2.415   18.724   19.216
 rpa_ri_compute_en                    1  5.0    0.021    0.022   18.890   19.156
 cp_fm_cholesky_decompose            12  8.2   17.619   18.205   17.619   18.205
 cholesky_decomp                      1  7.0    0.000    0.000   16.535   17.126
 fft3d_s                           5443 13.4   16.193   16.485   16.215   16.507
 ao_to_mo_and_store_B_mult_1        272  7.0   10.775   15.301   10.775   15.301
 calculate_wavefunction             272  8.0    5.406    5.562   12.343   12.981
 rpa_num_int                          1  6.0    0.000    0.002   10.647   10.647
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.596   10.643
 calc_mat_Q                           8  8.0    0.000    0.000    9.462    9.578
 contract_S_to_Q                      8  9.0    0.000    0.000    8.883    8.999
 calc_potential_gpw                 544  9.5    0.005    0.006    8.285    8.764
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.481    8.564
 parallel_gemm_fm_cosma              14 10.1    8.481    8.564    8.481    8.564
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.161    8.487
 potential_pw2rs                    545 10.0    0.107    0.110    7.522    8.258
 create_integ_mat                     1  6.0    0.023    0.028    7.704    7.705
 collocate_single_gaussian          272 10.0    0.039    0.042    7.402    7.662
 array2fm                             1  7.0    0.000    0.000    6.625    7.118
 pw_scatter_s                      2720 13.7    4.369    4.476    4.369    4.476
 pw_gather_s                       2722 13.2    3.454    3.797    3.454    3.797
 array2fm_buffer_send                 1  8.0    2.889    3.108    2.889    3.108
 pw_poisson_solve                   545 10.5    1.116    1.192    2.212    2.478
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=111.680552, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2792.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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    0.030    0.041  423.879  423.880
 farming_run                          1  2.0  422.570  422.690  423.835  423.842
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.238766E+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               23183820.
 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    0.013    0.032  217.373  217.373
 qs_energies                          1  2.0    0.002    0.007  217.098  217.120
 scf_env_do_scf                       1  3.0    0.000    0.000  114.962  114.962
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  114.059  114.065
 rebuild_ks_matrix                    4  6.0    0.000    0.000  114.058  114.064
 qs_ks_build_kohn_sham_matrix         4  7.0    0.055    0.061  114.058  114.064
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.698  113.702
 integrate_four_center                4  9.0    0.154    0.466  113.697  113.702
 integrate_four_center_main           4 10.0    0.137    0.681  101.933  105.403
 integrate_four_center_bin          264 11.0  101.796  105.324  101.796  105.324
 mp2_main                             1  3.0    0.001    0.007  101.843  101.866
 mp2_gpw_main                         1  4.0    0.058    0.129  100.941  100.967
 init_scf_loop                        1  4.0    0.000    0.000   97.055   97.055
 mp2_ri_gpw_compute_in                1  5.0    0.082    0.186   73.957   75.014
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.020   53.839   54.909
 mp2_eri_3c_integrate_gpw            91  7.0    0.144    0.161   41.617   46.588
 integrate_v_rspace                  95  8.0    0.396    0.569   28.103   32.938
 pw_transfer                       2240 10.6    0.144    0.164   29.510   29.903
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.020   28.516   28.903
 mp2_ri_gpw_compute_en                1  5.0    0.080    0.103   26.761   28.773
 grid_integrate_task_list            95  9.0   23.507   28.567   23.507   28.567
 ao_to_mo_and_store_B_mult_1         91  7.0   10.546   28.200   10.546   28.200
 fft_wrap_pw1pw2_100                730 12.4    1.283    1.477   26.279   26.680
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.832    1.876   25.036   25.047
 get_2c_integrals                     1  6.0    0.000    0.000   20.016   20.041
 compute_2c_integrals                 1  7.0    0.002    0.003   18.997   19.004
 fft3d_s                           1823 13.4   18.502   18.906   18.516   18.920
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.628   18.869
 mp2_eri_2c_integrate_gpw             1  9.0    1.736    1.870   18.627   18.868
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   17.906   17.906
 calculate_wavefunction              91  8.0    2.003    2.032    9.615    9.856
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.557    0.575    8.881    9.301
 potential_pw2rs                    186 10.0    0.034    0.035    8.451    9.068
 local_gemm                         172  8.0    8.324    8.738    8.324    8.738
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.151    8.515
 mp2_ri_gpw_compute_en_comm          22  7.0    0.502    0.516    7.952    8.279
 calc_potential_gpw                 182  9.5    0.002    0.002    7.887    8.090
 collocate_single_gaussian           91 10.0    0.019    0.067    7.756    7.977
 integrate_four_center_load           4 10.0    0.000    0.000    6.775    6.779
 hfx_load_balance                     1 11.0    0.000    0.000    6.774    6.779
 mp2_ri_gpw_compute_en_ener         172  7.0    6.326    6.387    6.326    6.387
 mp_sendrecv_dm3                   2068  8.0    5.975    6.318    5.975    6.318
 mp_sync                             37 10.5    3.718    6.116    3.718    6.116
 pw_gather_s                        912 13.2    4.490    4.989    4.490    4.989
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.949475, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             453.574656E+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    0.030    0.103   54.228   54.232
 qs_mol_dyn_low                       1  2.0    0.003    0.004   53.743   53.775
 qs_forces                           11  3.9    0.002    0.003   53.681   53.683
 qs_energies                         11  4.9    0.015    0.016   52.204   52.214
 scf_env_do_scf                      11  5.9    0.000    0.002   45.034   45.034
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   42.894   42.894
 dbcsr_multiply_generic            2286 12.5    0.093    0.099   32.926   33.237
 qs_scf_new_mos                     108  7.5    0.000    0.001   32.731   33.058
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   32.731   33.058
 ot_scf_mini                        108  9.5    0.002    0.002   31.156   31.342
 multiply_cannon                   2286 13.5    0.190    0.200   26.039   27.398
 multiply_cannon_loop              2286 14.5    1.824    1.940   25.344   26.725
 velocity_verlet                     10  3.0    0.002    0.002   25.616   25.617
 ot_mini                            108 10.5    0.001    0.001   18.864   19.113
 qs_ot_get_derivative               108 11.5    0.001    0.001   15.968   16.159
 mp_waitall_1                    245248 16.5    7.918   14.133    7.918   14.133
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.082    5.663   12.436
 multiply_cannon_multrec          54864 15.5    3.689    5.802    7.823   11.219
 qs_ot_get_p                        119 10.4    0.001    0.001    7.895    8.173
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.953    8.119
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    7.953    8.119
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.003    7.160
 mp_sum_l                          7287 12.8    4.888    6.362    4.888    6.362
 multiply_cannon_sync_h2d         54864 15.5    5.198    6.106    5.198    6.106
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.504    5.989
 dbcsr_mm_accdrv_process          76910 16.1    1.835    2.920    4.046    5.831
 init_scf_run                        11  5.9    0.000    0.001    5.662    5.662
 scf_env_initial_rho_setup           11  6.9    0.005    0.005    5.662    5.662
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.259    5.366
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.184    5.215
 sum_up_and_integrate               119 10.3    0.012    0.014    4.544    4.550
 integrate_v_rspace                 119 11.3    0.002    0.003    4.532    4.539
 cp_dbcsr_syevd                      50 12.0    0.002    0.003    4.425    4.425
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.237    4.339
 calculate_rho_elec                 119  8.7    0.011    0.017    4.236    4.339
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.216    4.217
 cp_fm_redistribute_end              50 14.0    2.152    4.191    2.157    4.194
 cp_fm_diag_elpa_base                50 14.0    2.031    4.090    2.035    4.098
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.425    3.433
 calculate_dm_sparse                119  9.5    0.000    0.000    2.959    3.117
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.902    3.090
 apply_single                       119 13.6    0.000    0.000    2.902    3.089
 acc_transpose_blocks             54864 15.5    0.237    0.265    2.378    2.934
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.840    2.842
 jit_kernel_multiply                 13 15.8    2.146    2.818    2.146    2.818
 ot_diis_step                       108 11.5    0.006    0.006    2.675    2.676
 multiply_cannon_metrocomm1       54864 15.5    0.057    0.063    1.538    2.604
 density_rs2pw                      119  9.7    0.004    0.004    2.251    2.349
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.215    2.257
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.149    2.190
 wfi_extrapolate                     11  7.9    0.001    0.001    2.158    2.158
 grid_integrate_task_list           119 12.3    2.017    2.125    2.017    2.125
 init_scf_loop                       11  6.9    0.000    0.000    2.122    2.123
 potential_pw2rs                    119 12.3    0.004    0.004    1.897    1.917
 mp_sum_d                          4135 12.0    1.254    1.871    1.254    1.871
 pw_transfer                       1439 11.6    0.052    0.057    1.729    1.804
 make_m2s                          4572 13.5    0.054    0.057    1.737    1.788
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.653    1.730
 make_images                       4572 14.5    0.133    0.138    1.654    1.704
 transfer_rs2pw                     487 10.6    0.005    0.006    1.505    1.682
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.547    1.566
 mp_alltoall_d11v                  2130 13.8    1.364    1.511    1.364    1.511
 mp_waitany                       12084 13.8    1.344    1.469    1.344    1.469
 acc_transpose_blocks_sync       164592 16.5    1.204    1.457    1.204    1.457
 fft3d_ps                          1201 14.6    0.370    0.475    1.369    1.441
 grid_collocate_task_list           119  9.7    1.348    1.409    1.348    1.409
 transfer_pw2rs                     487 13.2    0.006    0.007    1.388    1.403
 fft_wrap_pw1pw2_140                487 13.2    0.140    0.154    1.281    1.359
 acc_transpose_blocks_kernels     54864 16.5    0.249    0.385    0.891    1.258
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.166    1.178
 parallel_gemm_fm_cosma              81 10.0    1.165    1.177    1.165    1.177
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.232000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.000000, yerr=1.414214
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             487.538688E+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                1644636.
 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    0.032    0.061   39.464   39.513
 qs_mol_dyn_low                       1  2.0    0.003    0.003   39.108   39.129
 qs_forces                           11  3.9    0.003    0.003   39.045   39.049
 qs_energies                         11  4.9    0.002    0.007   37.371   37.378
 scf_env_do_scf                      11  5.9    0.000    0.001   31.823   31.824
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   29.400   29.401
 dbcsr_multiply_generic            2286 12.5    0.099    0.102   22.236   22.573
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.771   21.000
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.770   20.999
 ot_scf_mini                        108  9.5    0.002    0.003   19.847   20.008
 multiply_cannon                   2286 13.5    0.210    0.218   17.038   18.480
 velocity_verlet                     10  3.0    0.001    0.002   18.391   18.392
 multiply_cannon_loop              2286 14.5    1.194    1.256   15.866   17.362
 ot_mini                            108 10.5    0.001    0.001   12.225   12.453
 mp_waitall_1                    200699 16.5    5.538   10.692    5.538   10.692
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.853   10.018
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.075    4.004    9.391
 multiply_cannon_multrec          27432 15.5    1.823    4.034    6.209    9.006
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.781    6.929
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.014    6.780    6.929
 dbcsr_mm_accdrv_process          47894 16.0    3.575    5.864    4.305    6.409
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.962    6.096
 qs_ot_get_p                        119 10.4    0.001    0.001    4.693    4.912
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.693    4.608
 init_scf_run                        11  5.9    0.000    0.001    4.254    4.254
 scf_env_initial_rho_setup           11  6.9    0.001    0.004    4.254    4.254
 mp_sum_l                          7287 12.8    2.125    4.145    2.125    4.145
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.077    4.057
 apply_single                       119 13.6    0.000    0.000    3.077    4.056
 sum_up_and_integrate               119 10.3    0.025    0.027    3.711    3.715
 integrate_v_rspace                 119 11.3    0.002    0.003    3.686    3.692
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.612    3.637
 calculate_rho_elec                 119  8.7    0.021    0.024    3.611    3.636
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    3.036    3.056
 make_m2s                          4572 13.5    0.052    0.054    2.633    2.960
 make_images                       4572 14.5    0.206    0.246    2.546    2.876
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.728    2.731
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.637    2.638
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.338    2.424
 init_scf_loop                       11  6.9    0.000    0.000    2.402    2.402
 ot_diis_step                       108 11.5    0.011    0.011    2.322    2.322
 calculate_dm_sparse                119  9.5    0.000    0.001    2.232    2.308
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.307    2.307
 cp_fm_redistribute_end              50 14.0    1.168    2.279    1.172    2.281
 multiply_cannon_sync_h2d         27432 15.5    1.702    2.265    1.702    2.265
 cp_fm_diag_elpa_base                50 14.0    1.077    2.188    1.105    2.223
 acc_transpose_blocks             27432 15.5    0.117    0.122    1.722    2.068
 density_rs2pw                      119  9.7    0.004    0.004    1.912    2.004
 grid_integrate_task_list           119 12.3    1.831    1.934    1.831    1.934
 pw_transfer                       1439 11.6    0.064    0.069    1.840    1.877
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.873    1.876
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.749    1.788
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.671    1.711
 jit_kernel_multiply                  8 16.5    0.671    1.612    0.671    1.612
 make_images_data                  4572 15.5    0.048    0.054    1.255    1.591
 prepare_preconditioner              11  7.9    0.000    0.000    1.523    1.548
 make_preconditioner                 11  8.9    0.000    0.000    1.523    1.548
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.421    1.477
 wfi_extrapolate                     11  7.9    0.001    0.001    1.468    1.468
 potential_pw2rs                    119 12.3    0.006    0.006    1.452    1.461
 hybrid_alltoall_any               4725 16.4    0.054    0.115    1.114    1.460
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.421    1.432
 fft_wrap_pw1pw2_140                487 13.2    0.159    0.168    1.383    1.421
 fft3d_ps                          1201 14.6    0.515    0.571    1.385    1.419
 grid_collocate_task_list           119  9.7    1.290    1.346    1.290    1.346
 mp_alltoall_d11v                  2130 13.8    1.205    1.308    1.205    1.308
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.212    1.257
 transfer_rs2pw                     487 10.6    0.005    0.005    1.123    1.240
 mp_sum_d                          4135 12.0    0.544    1.026    0.544    1.026
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.018    1.023
 mp_allgather_i34                  2286 14.5    0.594    1.009    0.594    1.009
 acc_transpose_blocks_kernels     27432 16.5    0.188    0.278    0.764    0.986
 acc_transpose_blocks_sync        82296 16.5    0.815    0.944    0.815    0.944
 transfer_pw2rs                     487 13.2    0.004    0.005    0.917    0.922
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.875    0.889
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.513000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.181818, yerr=1.748671
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             518.328320E+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    0.045    0.100   32.788   32.791
 qs_mol_dyn_low                       1  2.0    0.003    0.003   32.193   32.201
 qs_forces                           11  3.9    0.002    0.002   32.135   32.135
 qs_energies                         11  4.9    0.011    0.043   30.555   30.562
 scf_env_do_scf                      11  5.9    0.001    0.001   25.719   25.719
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   23.299   23.300
 dbcsr_multiply_generic            2286 12.5    0.094    0.098   17.009   17.098
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.599   15.623
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.598   15.622
 velocity_verlet                     10  3.0    0.001    0.002   15.251   15.252
 ot_scf_mini                        108  9.5    0.002    0.003   14.834   14.853
 multiply_cannon                   2286 13.5    0.195    0.200   13.653   14.390
 multiply_cannon_loop              2286 14.5    0.864    0.918   12.893   13.691
 ot_mini                            108 10.5    0.001    0.001    9.175    9.195
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.673    7.691
 multiply_cannon_multrec          18288 15.5    1.866    2.884    6.940    7.217
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.983    6.006
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.982    6.005
 dbcsr_mm_accdrv_process          38222 16.0    4.923    5.727    4.981    5.793
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.270    5.291
 mp_waitall_1                    158411 16.6    2.660    3.851    2.660    3.851
 sum_up_and_integrate               119 10.3    0.030    0.031    3.573    3.577
 integrate_v_rspace                 119 11.3    0.003    0.003    3.542    3.550
 init_scf_run                        11  5.9    0.000    0.001    3.500    3.500
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    3.499    3.500
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.885    3.479
 qs_ot_get_p                        119 10.4    0.001    0.001    3.400    3.435
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.286    3.299
 calculate_rho_elec                 119  8.7    0.031    0.031    3.286    3.298
 multiply_cannon_metrocomm3       18288 15.5    0.047    0.048    1.472    2.556
 init_scf_loop                       11  6.9    0.001    0.003    2.403    2.405
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.002    2.361
 apply_single                       119 13.6    0.000    0.000    2.001    2.361
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.280    2.286
 calculate_first_density_matrix       1  7.0    0.002    0.010    2.255    2.256
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.974    1.974
 make_m2s                          4572 13.5    0.045    0.047    1.822    1.951
 density_rs2pw                      119  9.7    0.004    0.004    1.838    1.923
 grid_integrate_task_list           119 12.3    1.804    1.912    1.804    1.912
 calculate_dm_sparse                119  9.5    0.000    0.000    1.859    1.875
 make_images                       4572 14.5    0.192    0.204    1.736    1.865
 pw_transfer                       1439 11.6    0.065    0.069    1.845    1.855
 acc_transpose_blocks             18288 15.5    0.082    0.085    1.652    1.777
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.759    1.768
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.753    1.765
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.720    1.729
 cp_fm_diag_elpa_base                50 14.0    1.697    1.707    1.718    1.728
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.681    1.683
 mp_sum_l                          7287 12.8    1.178    1.663    1.178    1.663
 prepare_preconditioner              11  7.9    0.000    0.000    1.648    1.651
 make_preconditioner                 11  8.9    0.000    0.001    1.648    1.650
 make_full_inverse_cholesky          11  9.9    0.000    0.001    1.510    1.591
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.517    1.525
 ot_diis_step                       108 11.5    0.011    0.012    1.481    1.481
 fft_wrap_pw1pw2_140                487 13.2    0.212    0.217    1.401    1.410
 potential_pw2rs                    119 12.3    0.007    0.008    1.353    1.360
 fft3d_ps                          1201 14.6    0.526    0.545    1.320    1.334
 grid_collocate_task_list           119  9.7    1.235    1.307    1.235    1.307
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.190    1.202
 wfi_extrapolate                     11  7.9    0.001    0.001    1.192    1.192
 transfer_rs2pw                     487 10.6    0.005    0.005    1.053    1.157
 multiply_cannon_sync_h2d         18288 15.5    1.010    1.129    1.010    1.129
 qs_energies_init_hamiltonians       11  5.9    0.007    0.015    1.041    1.042
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.966    0.983
 make_images_data                  4572 15.5    0.048    0.052    0.781    0.920
 acc_transpose_blocks_sync        54864 16.5    0.761    0.882    0.761    0.882
 mp_alltoall_d11v                  2130 13.8    0.689    0.860    0.689    0.860
 hybrid_alltoall_any               4725 16.4    0.058    0.115    0.668    0.841
 transfer_pw2rs                     487 13.2    0.004    0.004    0.821    0.825
 acc_transpose_blocks_kernels     18288 16.5    0.219    0.226    0.789    0.799
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.783    0.786
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.003    0.678    0.746
 mp_alltoall_z22v                  1201 16.6    0.643    0.711    0.643    0.711
 cp_fm_cholesky_invert               11 10.9    0.697    0.701    0.697    0.701
 transfer_rs2pw_140                 130 11.5    0.118    0.121    0.583    0.686
 mp_waitany                        9880 13.7    0.591    0.686    0.591    0.686
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=32.791000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=494.363636, yerr=1.067940
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/06/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    114.044384E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3805952       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      38.6
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             558.264320E+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    0.076    0.149   38.226   38.237
 qs_mol_dyn_low                       1  2.0    0.003    0.006   37.497   37.660
 qs_forces                           11  3.9    0.003    0.005   37.433   37.434
 qs_energies                         11  4.9    0.004    0.009   35.703   35.707
 scf_env_do_scf                      11  5.9    0.001    0.002   30.201   30.202
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.008   26.637   26.638
 dbcsr_multiply_generic            2286 12.5    0.099    0.104   20.163   20.260
 velocity_verlet                     10  3.0    0.002    0.002   18.956   18.958
 qs_scf_new_mos                     108  7.5    0.001    0.001   18.343   18.396
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   18.343   18.395
 ot_scf_mini                        108  9.5    0.002    0.003   17.292   17.340
 multiply_cannon                   2286 13.5    0.227    0.245   16.301   16.569
 multiply_cannon_loop              2286 14.5    1.536    1.618   15.295   15.696
 ot_mini                            108 10.5    0.001    0.001   10.506   10.567
 multiply_cannon_multrec          27432 15.5    2.450    3.124    9.073    9.367
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.619    8.667
 dbcsr_mm_accdrv_process          47916 15.9    6.052    7.787    6.519    7.849
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.473    6.518
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.472    6.518
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.737    5.775
 init_scf_run                        11  5.9    0.000    0.001    4.097    4.097
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.097    4.097
 qs_ot_get_p                        119 10.4    0.001    0.001    3.903    3.969
 sum_up_and_integrate               119 10.3    0.035    0.037    3.638    3.646
 integrate_v_rspace                 119 11.3    0.003    0.003    3.603    3.612
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.210    3.609
 init_scf_loop                       11  6.9    0.001    0.004    3.540    3.541
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.473    3.516
 calculate_rho_elec                 119  8.7    0.040    0.046    3.473    3.516
 prepare_preconditioner              11  7.9    0.000    0.000    2.687    2.696
 make_preconditioner                 11  8.9    0.002    0.009    2.687    2.696
 calculate_first_density_matrix       1  7.0    0.002    0.009    2.632    2.634
 make_full_inverse_cholesky          11  9.9    0.001    0.003    2.290    2.622
 mp_waitall_1                    137007 16.6    1.978    2.604    1.978    2.604
 make_m2s                          4572 13.5    0.055    0.057    2.410    2.547
 acc_transpose_blocks             27432 15.5    0.124    0.129    2.417    2.498
 make_images                       4572 14.5    0.274    0.336    2.302    2.436
 qs_ot_p2m_diag                      50 11.0    0.016    0.024    2.421    2.430
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.397    2.419
 calculate_dm_sparse                119  9.5    0.000    0.000    2.201    2.260
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.127    2.250
 apply_single                       119 13.6    0.000    0.000    2.127    2.249
 density_rs2pw                      119  9.7    0.004    0.004    1.909    2.040
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.007    2.008
 pw_transfer                       1439 11.6    0.065    0.069    1.970    2.008
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.933    1.934
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.878    1.919
 grid_integrate_task_list           119 12.3    1.834    1.909    1.834    1.909
 ot_diis_step                       108 11.5    0.012    0.013    1.846    1.847
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.725    1.738
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.725    1.735
 cp_fm_diag_elpa_base                50 14.0    1.690    1.708    1.723    1.732
 fft_wrap_pw1pw2_140                487 13.2    0.245    0.260    1.530    1.574
 acc_transpose_blocks_sync        82296 16.5    1.440    1.521    1.440    1.521
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.041    0.778    1.440
 fft3d_ps                          1201 14.6    0.553    0.606    1.397    1.423
 potential_pw2rs                    119 12.3    0.009    0.010    1.406    1.409
 wfi_extrapolate                     11  7.9    0.001    0.001    1.406    1.406
 grid_collocate_task_list           119  9.7    1.249    1.339    1.249    1.339
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.319    1.332
 mp_sum_l                          7287 12.8    1.046    1.329    1.046    1.329
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.282    1.292
 transfer_rs2pw                     487 10.6    0.004    0.005    1.028    1.182
 cp_fm_upper_to_full                 72 14.2    0.811    1.157    0.811    1.157
 dbcsr_complete_redistribute        329 12.2    0.125    0.162    0.854    1.130
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.129    1.129
 jit_kernel_multiply                  6 16.3    0.400    1.096    0.400    1.096
 make_images_data                  4572 15.5    0.048    0.053    0.901    1.040
 mp_alltoall_d11v                  2130 13.8    0.831    0.980    0.831    0.980
 hybrid_alltoall_any               4725 16.4    0.065    0.154    0.786    0.960
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.801    0.876
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.602    0.871
 transfer_pw2rs                     487 13.2    0.004    0.004    0.833    0.836
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.829    0.834
 acc_transpose_blocks_kernels     27432 16.5    0.273    0.280    0.824    0.830
 cp_fm_cholesky_invert               11 10.9    0.812    0.815    0.812    0.815
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=38.237000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=530.363636, yerr=3.364865
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             622.366720E+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    0.019    0.083   28.848   28.849
 qs_mol_dyn_low                       1  2.0    0.003    0.008   28.402   28.422
 qs_forces                           11  3.9    0.003    0.003   28.300   28.301
 qs_energies                         11  4.9    0.001    0.001   26.587   26.590
 scf_env_do_scf                      11  5.9    0.001    0.001   21.734   21.734
 scf_env_do_scf_inner_loop          108  6.5    0.007    0.018   19.277   19.278
 velocity_verlet                     10  3.0    0.002    0.002   14.703   14.708
 dbcsr_multiply_generic            2286 12.5    0.091    0.096   12.905   12.972
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.688   11.710
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.687   11.709
 ot_scf_mini                        108  9.5    0.002    0.002   10.979   11.009
 multiply_cannon                   2286 13.5    0.225    0.234   10.338   10.787
 multiply_cannon_loop              2286 14.5    0.640    0.664    9.446    9.603
 ot_mini                            108 10.5    0.001    0.001    6.257    6.292
 multiply_cannon_multrec           9144 15.5    1.664    1.856    5.941    6.169
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.743    5.762
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.742    5.762
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.107    5.125
 qs_ot_get_derivative               108 11.5    0.001    0.001    4.963    4.991
 dbcsr_mm_accdrv_process          12550 15.8    3.686    4.206    4.165    4.249
 sum_up_and_integrate               119 10.3    0.037    0.041    3.428    3.431
 integrate_v_rspace                 119 11.3    0.003    0.003    3.390    3.395
 init_scf_run                        11  5.9    0.000    0.001    3.384    3.384
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.384    3.384
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.312    3.317
 calculate_rho_elec                 119  8.7    0.060    0.061    3.312    3.317
 qs_ot_get_p                        119 10.4    0.001    0.001    2.846    2.880
 init_scf_loop                       11  6.9    0.000    0.000    2.436    2.436
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.239    2.240
 pw_transfer                       1439 11.6    0.065    0.068    1.964    1.975
 grid_integrate_task_list           119 12.3    1.865    1.932    1.865    1.932
 make_m2s                          4572 13.5    0.034    0.035    1.773    1.905
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.871    1.882
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.848    1.850
 mp_waitall_1                    115863 16.7    1.324    1.823    1.324    1.823
 make_images                       4572 14.5    0.269    0.299    1.685    1.816
 density_rs2pw                      119  9.7    0.004    0.004    1.712    1.797
 calculate_dm_sparse                119  9.5    0.000    0.000    1.746    1.763
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.736    1.760
 prepare_preconditioner              11  7.9    0.000    0.000    1.710    1.715
 make_preconditioner                 11  8.9    0.000    0.000    1.710    1.715
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.601    1.626
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.602    1.603
 fft_wrap_pw1pw2_140                487 13.2    0.323    0.330    1.547    1.560
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.520    1.521
 acc_transpose_blocks              9144 15.5    0.042    0.044    1.418    1.455
 grid_collocate_task_list           119  9.7    1.296    1.384    1.296    1.384
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.356    1.365
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.346    1.361
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.332    1.339
 cp_fm_diag_elpa_base                50 14.0    1.305    1.320    1.330    1.338
 fft3d_ps                          1201 14.6    0.558    0.571    1.285    1.297
 ot_diis_step                       108 11.5    0.013    0.013    1.279    1.280
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.227    1.269
 apply_single                       119 13.6    0.000    0.000    1.227    1.268
 qs_energies_init_hamiltonians       11  5.9    0.031    0.037    1.254    1.255
 potential_pw2rs                    119 12.3    0.010    0.011    1.210    1.212
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.134    1.138
 wfi_extrapolate                     11  7.9    0.001    0.001    1.094    1.094
 jit_kernel_multiply                  6 15.3    0.440    1.027    0.440    1.027
 hybrid_alltoall_any               4725 16.4    0.065    0.176    0.757    0.943
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.881    0.931
 make_images_data                  4572 15.5    0.042    0.046    0.762    0.916
 cp_fm_cholesky_invert               11 10.9    0.874    0.877    0.874    0.877
 transfer_rs2pw                     487 10.6    0.004    0.004    0.792    0.876
 mp_alltoall_d11v                  2130 13.8    0.757    0.872    0.757    0.872
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.819    0.827
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.759    0.761
 acc_transpose_blocks_sync        27432 16.5    0.715    0.748    0.715    0.748
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    0.665    0.714
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.021    0.332    0.692
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.119    0.645    0.649
 transfer_pw2rs                     487 13.2    0.003    0.004    0.647    0.649
 mp_alltoall_z22v                  1201 16.6    0.600    0.630    0.600    0.630
 mp_allgather_i34                  2286 14.5    0.209    0.618    0.209    0.618
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.849000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.363636, yerr=3.574473
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             786.628608E+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    0.030    0.043   44.571   44.572
 qs_mol_dyn_low                       1  2.0    0.003    0.004   44.120   44.128
 qs_forces                           11  3.9    0.002    0.003   44.059   44.062
 qs_energies                         11  4.9    0.002    0.002   42.025   42.031
 scf_env_do_scf                      11  5.9    0.001    0.001   35.795   35.795
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   27.701   27.704
 velocity_verlet                     10  3.0    0.002    0.002   24.733   24.738
 dbcsr_multiply_generic            2286 12.5    0.100    0.103   19.726   19.916
 qs_scf_new_mos                     108  7.5    0.001    0.001   18.050   18.146
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   18.049   18.145
 ot_scf_mini                        108  9.5    0.002    0.002   16.862   16.964
 multiply_cannon                   2286 13.5    0.335    0.365   15.454   16.428
 multiply_cannon_loop              2286 14.5    0.866    0.885   14.090   15.098
 ot_mini                            108 10.5    0.001    0.001   10.121   10.240
 multiply_cannon_multrec           9144 15.5    3.418    4.818    8.915    8.953
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.998    8.097
 init_scf_loop                       11  6.9    0.000    0.000    8.059    8.065
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.303    7.450
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.303    7.449
 prepare_preconditioner              11  7.9    0.000    0.000    7.063    7.077
 make_preconditioner                 11  8.9    0.000    0.000    7.063    7.077
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.622    6.954
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.573    6.705
 dbcsr_mm_accdrv_process          12550 15.8    4.550    6.082    5.355    6.638
 cp_fm_upper_to_full                 72 14.2    3.207    4.592    3.207    4.592
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.132    4.138
 calculate_rho_elec                 119  8.7    0.118    0.121    4.131    4.138
 init_scf_run                        11  5.9    0.000    0.001    4.100    4.101
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.100    4.100
 sum_up_and_integrate               119 10.3    0.065    0.066    3.937    3.945
 integrate_v_rspace                 119 11.3    0.004    0.004    3.872    3.880
 qs_ot_get_p                        119 10.4    0.001    0.001    3.733    3.869
 mp_waitall_1                     94719 16.7    2.480    3.543    2.480    3.543
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.896    3.324
 dbcsr_complete_redistribute        329 12.2    0.286    0.290    2.048    2.924
 make_m2s                          4572 13.5    0.038    0.038    2.585    2.772
 pw_transfer                       1439 11.6    0.068    0.069    2.704    2.708
 make_images                       4572 14.5    0.353    0.389    2.465    2.650
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    2.606    2.611
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.287    2.595
 apply_single                       119 13.6    0.000    0.000    2.286    2.595
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.703    2.571
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.569    2.570
 calculate_dm_sparse                119  9.5    0.000    0.001    2.426    2.443
 mp_alltoall_i22                    627 13.8    1.486    2.378    1.486    2.378
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.022    1.383    2.334
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.436    2.299
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.246    2.248
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.169    2.220
 density_rs2pw                      119  9.7    0.004    0.004    2.149    2.175
 fft_wrap_pw1pw2_140                487 13.2    0.575    0.578    2.166    2.172
 grid_integrate_task_list           119 12.3    2.085    2.107    2.085    2.107
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.089    2.090
 ot_diis_step                       108 11.5    0.014    0.014    2.089    2.090
 acc_transpose_blocks              9144 15.5    0.045    0.045    1.954    1.985
 mp_sum_l                          7287 12.8    1.140    1.916    1.140    1.916
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.866    1.867
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    1.803    1.805
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.742    1.767
 fft3d_ps                          1201 14.6    0.593    0.607    1.702    1.705
 cp_fm_cholesky_invert               11 10.9    1.599    1.603    1.599    1.603
 grid_collocate_task_list           119  9.7    1.525    1.556    1.525    1.556
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.538    1.539
 cp_fm_diag_elpa_base                50 14.0    1.389    1.445    1.536    1.537
 wfi_extrapolate                     11  7.9    0.001    0.001    1.468    1.468
 hybrid_alltoall_any               4725 16.4    0.090    0.150    1.158    1.434
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.412    1.421
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.359    1.384
 potential_pw2rs                    119 12.3    0.014    0.014    1.372    1.375
 make_images_data                  4572 15.5    0.047    0.049    1.114    1.370
 mp_alltoall_d11v                  2130 13.8    1.244    1.286    1.244    1.286
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.132    1.153
 acc_transpose_blocks_sync        27432 16.5    1.105    1.126    1.105    1.126
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    0.995    1.042
 mp_alltoall_z22v                  1201 16.6    0.972    0.995    0.972    0.995
 jit_kernel_multiply                  5 15.4    0.775    0.985    0.775    0.985
 qs_create_task_list                 11  7.9    0.019    0.019    0.955    0.963
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.944    0.959
 generate_qs_task_list               11  8.9    0.367    0.386    0.936    0.945
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.572000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=739.363636, yerr=13.452088
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             500.813824E+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                1419942.
 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    0.043    0.110   83.037   83.043
 qs_mol_dyn_low                       1  2.0    0.003    0.007   82.221   82.231
 qs_forces                           11  3.9    0.003    0.005   82.146   82.150
 qs_energies                         11  4.9    0.004    0.017   79.254   79.268
 scf_env_do_scf                      11  5.9    0.001    0.001   70.264   70.267
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.807   64.808
 dbcsr_multiply_generic            2055 12.4    0.106    0.109   51.414   51.797
 qs_scf_new_mos                      99  7.5    0.000    0.001   47.747   47.916
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   47.747   47.916
 ot_scf_mini                         99  9.5    0.002    0.003   45.284   45.389
 multiply_cannon                   2055 13.4    0.184    0.191   42.834   43.801
 velocity_verlet                     10  3.0    0.001    0.002   43.618   43.619
 multiply_cannon_loop              2055 14.4    1.785    1.833   41.886   42.893
 ot_mini                             99 10.5    0.001    0.001   26.625   26.757
 qs_ot_get_derivative                99 11.5    0.001    0.002   19.769   19.883
 multiply_cannon_multrec          49320 15.4   11.371   11.971   17.342   18.084
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.577   14.758
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.017   14.577   14.757
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.752   12.919
 mp_waitall_1                    220248 16.4   11.148   11.877   11.148   11.877
 multiply_cannon_sync_h2d         49320 15.4    9.605   10.193    9.605   10.193
 qs_ot_get_p                        110 10.4    0.001    0.002    9.987   10.172
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.664    8.194
 multiply_cannon_metrocomm3       49320 15.4    0.083    0.086    6.761    7.923
 apply_preconditioner_dbcsr         110 12.6    0.000    0.001    7.249    7.804
 apply_single                       110 13.6    0.000    0.001    7.249    7.803
 sum_up_and_integrate               110 10.3    0.036    0.043    7.046    7.062
 integrate_v_rspace                 110 11.3    0.003    0.004    7.009    7.034
 init_scf_run                        11  5.9    0.000    0.001    6.798    6.798
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    6.797    6.798
 qs_ot_p2m_diag                      48 11.0    0.013    0.018    6.596    6.637
 ot_diis_step                        99 11.5    0.006    0.007    6.627    6.628
 qs_rho_update_rho_low              110  7.6    0.001    0.002    6.309    6.442
 calculate_rho_elec                 110  8.6    0.021    0.025    6.308    6.441
 dbcsr_mm_accdrv_process          87628 16.1    3.024    3.123    5.841    6.136
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.676    5.676
 init_scf_loop                       11  6.9    0.001    0.003    5.431    5.432
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.287    5.361
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.109    5.132
 cp_fm_diag_elpa_base                48 14.0    5.095    5.120    5.107    5.130
 mp_sum_l                          6594 12.7    4.268    4.995    4.268    4.995
 wfi_extrapolate                     11  7.9    0.002    0.012    4.043    4.043
 make_m2s                          4110 13.4    0.061    0.066    3.920    4.027
 calculate_dm_sparse                110  9.5    0.001    0.001    3.827    3.939
 make_images                       4110 14.4    0.176    0.189    3.824    3.935
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.532    3.536
 density_rs2pw                      110  9.6    0.004    0.005    3.339    3.484
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.396    3.482
 multiply_cannon_metrocomm1       49320 15.4    0.065    0.068    2.522    3.471
 grid_integrate_task_list           110 12.3    3.256    3.393    3.256    3.393
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.188    3.268
 prepare_preconditioner              11  7.9    0.000    0.000    3.219    3.243
 make_preconditioner                 11  8.9    0.000    0.002    3.219    3.243
 pw_transfer                       1331 11.6    0.055    0.071    3.099    3.187
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.010    3.096
 make_full_inverse_cholesky          11  9.9    0.000    0.001    2.983    3.040
 mp_alltoall_d11v                  2046 13.8    2.085    2.676    2.085    2.676
 fft_wrap_pw1pw2_140                451 13.1    0.389    0.430    2.577    2.666
 calculate_first_density_matrix       1  7.0    0.004    0.015    2.653    2.660
 potential_pw2rs                    110 12.3    0.006    0.006    2.623    2.645
 acc_transpose_blocks             49320 15.4    0.219    0.230    2.555    2.621
 jit_kernel_multiply                 13 15.9    2.534    2.548    2.534    2.548
 fft3d_ps                          1111 14.6    0.790    0.884    2.307    2.374
 grid_collocate_task_list           110  9.6    2.154    2.294    2.154    2.294
 mp_waitany                       14300 13.8    1.896    2.136    1.896    2.136
 transfer_rs2pw                     451 10.6    0.005    0.006    1.962    2.127
 mp_sum_d                          3889 11.9    1.447    2.100    1.447    2.100
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.957    1.971
 make_images_data                  4110 15.4    0.044    0.047    1.791    1.916
 hybrid_alltoall_any               4261 16.3    0.084    0.481    1.543    1.803
 transfer_pw2rs                     451 13.1    0.006    0.007    1.756    1.767
 cp_fm_cholesky_invert               11 10.9    1.749    1.753    1.749    1.753
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=83.043000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=475.363636, yerr=2.568081
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             594.030592E+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                3592521.
 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    0.063    0.198   70.069   70.071
 qs_mol_dyn_low                       1  2.0    0.003    0.003   69.454   69.480
 qs_forces                           11  3.9    0.003    0.003   69.102   69.103
 qs_energies                         11  4.9    0.008    0.022   65.767   65.771
 scf_env_do_scf                      11  5.9    0.001    0.002   56.957   56.960
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.008   49.333   49.334
 dbcsr_multiply_generic            2055 12.4    0.114    0.121   37.946   38.091
 velocity_verlet                     10  3.0    0.001    0.002   36.452   36.459
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.406   33.528
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.405   33.528
 multiply_cannon                   2055 13.4    0.227    0.257   31.289   32.341
 ot_scf_mini                         99  9.5    0.003    0.004   31.737   31.851
 multiply_cannon_loop              2055 14.4    1.163    1.190   30.042   30.967
 ot_mini                             99 10.5    0.001    0.001   18.426   18.545
 multiply_cannon_multrec          24660 15.4    6.975    8.713   14.019   15.649
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.582   13.699
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.016   13.581   13.698
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.646   12.761
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.948   12.054
 mp_waitall_1                    176588 16.5    7.533    9.908    7.533    9.908
 multiply_cannon_metrocomm3       24660 15.4    0.072    0.075    5.100    7.857
 init_scf_loop                       11  6.9    0.001    0.003    7.587    7.587
 multiply_cannon_sync_h2d         24660 15.4    6.394    7.402    6.394    7.402
 dbcsr_mm_accdrv_process          52282 16.1    5.535    6.278    6.873    7.210
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.469    7.178
 apply_single                       110 13.6    0.000    0.001    6.469    7.178
 qs_ot_get_p                        110 10.4    0.001    0.001    6.667    6.822
 sum_up_and_integrate               110 10.3    0.053    0.058    6.422    6.433
 integrate_v_rspace                 110 11.3    0.003    0.003    6.369    6.383
 init_scf_run                        11  5.9    0.000    0.001    6.209    6.210
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.209    6.210
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.952    5.963
 calculate_rho_elec                 110  8.6    0.039    0.047    5.952    5.963
 ot_diis_step                        99 11.5    0.010    0.011    5.732    5.733
 prepare_preconditioner              11  7.9    0.000    0.001    5.546    5.564
 make_preconditioner                 11  8.9    0.000    0.002    5.546    5.564
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.746    5.464
 make_full_inverse_cholesky          11  9.9    0.000    0.001    5.117    5.270
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.754    4.776
 make_m2s                          4110 13.4    0.057    0.060    4.254    4.665
 make_images                       4110 14.4    0.409    0.468    4.146    4.553
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.284    4.285
 pw_transfer                       1331 11.6    0.066    0.076    3.591    3.734
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.701    3.714
 cp_fm_diag_elpa_base                48 14.0    3.651    3.664    3.698    3.710
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.484    3.628
 wfi_extrapolate                     11  7.9    0.001    0.001    3.514    3.514
 density_rs2pw                      110  9.6    0.004    0.005    3.192    3.374
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.305    3.372
 grid_integrate_task_list           110 12.3    3.165    3.302    3.165    3.302
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.295    3.296
 fft_wrap_pw1pw2_140                451 13.1    0.459    0.472    2.959    3.102
 calculate_dm_sparse                110  9.5    0.001    0.001    2.974    3.000
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.944    2.975
 hybrid_alltoall_any               4261 16.3    0.108    0.464    1.979    2.770
 fft3d_ps                          1111 14.6    1.110    1.346    2.582    2.750
 make_images_data                  4110 15.4    0.049    0.055    2.300    2.744
 cp_fm_cholesky_invert               11 10.9    2.597    2.604    2.597    2.604
 calculate_first_density_matrix       1  7.0    0.001    0.005    2.591    2.594
 mp_sum_l                          6594 12.7    1.798    2.462    1.798    2.462
 grid_collocate_task_list           110  9.6    2.167    2.349    2.167    2.349
 potential_pw2rs                    110 12.3    0.008    0.009    2.271    2.281
 jit_kernel_multiply                 11 16.2    0.972    2.133    0.972    2.133
 qs_energies_init_hamiltonians       11  5.9    0.016    0.049    2.052    2.053
 acc_transpose_blocks             24660 15.4    0.118    0.121    1.976    2.003
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.966    1.988
 mp_alltoall_d11v                  2046 13.8    1.754    1.941    1.754    1.941
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.794    1.811
 transfer_rs2pw                     451 10.6    0.006    0.007    1.520    1.765
 multiply_cannon_metrocomm4       22605 15.4    0.078    0.082    0.772    1.563
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.544    1.556
 mp_allgather_i34                  2055 14.4    0.554    1.543    0.554    1.543
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.389    1.493
 mp_irecv_dv                      57340 16.2    0.644    1.443    0.644    1.443
 mp_waitany                       10164 13.8    1.256    1.438    1.256    1.438
 dbcsr_complete_redistribute        325 12.2    0.239    0.302    1.134    1.409
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.071000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=561.181818, yerr=8.031961
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             668.270592E+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    0.029    0.037   60.199   60.200
 qs_mol_dyn_low                       1  2.0    0.003    0.004   59.583   59.593
 qs_forces                           11  3.9    0.003    0.004   59.503   59.508
 qs_energies                         11  4.9    0.001    0.002   56.302   56.310
 scf_env_do_scf                      11  5.9    0.000    0.001   48.132   48.132
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   39.638   39.639
 velocity_verlet                     10  3.0    0.002    0.002   32.403   32.405
 dbcsr_multiply_generic            2055 12.4    0.105    0.110   28.652   28.895
 qs_scf_new_mos                      99  7.5    0.001    0.001   25.074   25.174
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   25.073   25.174
 ot_scf_mini                         99  9.5    0.002    0.002   23.826   23.936
 multiply_cannon                   2055 13.4    0.214    0.222   22.423   23.600
 multiply_cannon_loop              2055 14.4    0.810    0.865   21.309   22.351
 ot_mini                             99 10.5    0.001    0.001   13.625   13.735
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.100   12.238
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   12.099   12.238
 multiply_cannon_multrec          16440 15.4    3.716    4.731    9.939   10.876
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.649   10.780
 mp_waitall_1                    139946 16.5    6.802    9.789    6.802    9.789
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.216    9.325
 init_scf_loop                       11  6.9    0.000    0.000    8.461    8.462
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.047    4.219    7.047
 prepare_preconditioner              11  7.9    0.000    0.000    6.726    6.744
 make_preconditioner                 11  8.9    0.000    0.000    6.726    6.744
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.074    6.409
 sum_up_and_integrate               110 10.3    0.061    0.063    6.291    6.306
 dbcsr_mm_accdrv_process          34862 16.1    5.441    5.688    6.068    6.246
 integrate_v_rspace                 110 11.3    0.003    0.003    6.230    6.245
 init_scf_run                        11  5.9    0.000    0.001    5.734    5.734
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.734    5.734
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.693    5.705
 calculate_rho_elec                 110  8.6    0.059    0.059    5.692    5.705
 qs_ot_get_p                        110 10.4    0.001    0.001    5.390    5.529
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.920    5.325
 apply_single                       110 13.6    0.000    0.000    4.920    5.325
 make_m2s                          4110 13.4    0.050    0.051    4.164    4.495
 ot_diis_step                        99 11.5    0.011    0.011    4.380    4.380
 make_images                       4110 14.4    0.397    0.515    4.050    4.379
 multiply_cannon_sync_h2d         16440 15.4    3.258    3.982    3.258    3.982
 qs_ot_p2m_diag                      48 11.0    0.041    0.044    3.760    3.765
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.131    3.761
 pw_transfer                       1331 11.6    0.065    0.073    3.558    3.564
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.451    3.459
 grid_integrate_task_list           110 12.3    3.191    3.417    3.191    3.417
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.394    3.394
 density_rs2pw                      110  9.6    0.004    0.005    2.937    3.163
 fft_wrap_pw1pw2_140                451 13.1    0.579    0.586    2.978    2.988
 wfi_extrapolate                     11  7.9    0.001    0.001    2.951    2.951
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.872    2.874
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.860    2.869
 cp_fm_diag_elpa_base                48 14.0    2.796    2.823    2.858    2.867
 make_images_data                  4110 15.4    0.046    0.050    2.344    2.768
 hybrid_alltoall_any               4261 16.3    0.109    0.380    2.106    2.720
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.692    2.694
 cp_fm_cholesky_invert               11 10.9    2.639    2.644    2.639    2.644
 calculate_dm_sparse                110  9.5    0.001    0.001    2.533    2.568
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.520    2.566
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.441    2.510
 multiply_cannon_metrocomm4       14385 15.4    0.048    0.051    0.869    2.429
 fft3d_ps                          1111 14.6    1.090    1.097    2.392    2.405
 grid_collocate_task_list           110  9.6    2.220    2.378    2.220    2.378
 mp_irecv_dv                      48980 15.7    0.795    2.301    0.795    2.301
 mp_alltoall_d11v                  2046 13.8    1.792    2.145    1.792    2.145
 potential_pw2rs                    110 12.3    0.011    0.012    2.115    2.120
 mp_sum_l                          6594 12.7    1.451    2.033    1.451    2.033
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.998    2.004
 dbcsr_complete_redistribute        325 12.2    0.325    0.361    1.435    1.894
 cp_fm_upper_to_full                 70 14.2    1.359    1.713    1.359    1.713
 acc_transpose_blocks             16440 15.4    0.080    0.082    1.578    1.661
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.644    1.659
 cp_fm_cholesky_decompose            22 10.9    1.568    1.588    1.568    1.588
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.366    1.507
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.472    1.487
 mp_allgather_i34                  2055 14.4    0.426    1.478    0.426    1.478
 transfer_rs2pw                     451 10.6    0.005    0.006    1.255    1.462
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.972    1.409
 mp_waitany                       17072 13.8    1.132    1.322    1.132    1.322
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.275    1.287
 rs_gather_matrices                 110 12.3    0.138    0.152    0.874    1.204
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.200000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=634.272727, yerr=7.688136
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             728.076288E+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    0.049    0.183   69.088   69.090
 qs_mol_dyn_low                       1  2.0    0.003    0.003   68.173   68.537
 qs_forces                           11  3.9    0.005    0.008   67.558   67.559
 qs_energies                         11  4.9    0.002    0.009   64.123   64.128
 scf_env_do_scf                      11  5.9    0.001    0.002   55.351   55.354
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.006   43.197   43.198
 velocity_verlet                     10  3.0    0.002    0.002   39.008   39.032
 dbcsr_multiply_generic            2055 12.4    0.112    0.119   31.030   31.260
 qs_scf_new_mos                      99  7.5    0.001    0.001   28.238   28.345
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   28.238   28.344
 ot_scf_mini                         99  9.5    0.003    0.003   26.531   26.638
 multiply_cannon                   2055 13.4    0.237    0.254   23.548   24.353
 multiply_cannon_loop              2055 14.4    1.414    1.509   22.074   22.773
 ot_mini                             99 10.5    0.001    0.001   15.093   15.211
 multiply_cannon_multrec          24660 15.4    4.090    6.716   12.997   14.164
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.200   12.300
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.200   12.300
 init_scf_loop                       11  6.9    0.001    0.002   12.107   12.108
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.883   10.980
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.782   10.874
 prepare_preconditioner              11  7.9    0.000    0.000   10.292   10.309
 make_preconditioner                 11  8.9    0.000    0.001   10.291   10.309
 make_full_inverse_cholesky          11  9.9    0.000    0.000    8.487    9.951
 dbcsr_mm_accdrv_process          52304 16.0    7.764    8.927    8.750    9.724
 sum_up_and_integrate               110 10.3    0.068    0.071    6.432    6.445
 qs_ot_get_p                        110 10.4    0.001    0.001    6.243    6.406
 integrate_v_rspace                 110 11.3    0.003    0.003    6.364    6.378
 mp_waitall_1                    121746 16.5    4.429    6.234    4.429    6.234
 make_m2s                          4110 13.4    0.060    0.062    5.750    6.115
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.059    6.074
 calculate_rho_elec                 110  8.6    0.078    0.081    6.059    6.073
 make_images                       4110 14.4    0.577    0.700    5.608    5.969
 init_scf_run                        11  5.9    0.000    0.001    5.865    5.865
 scf_env_initial_rho_setup           11  6.9    0.012    0.013    5.864    5.865
 cp_fm_upper_to_full                 70 14.2    3.338    4.846    3.338    4.846
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    4.259    4.275
 ot_diis_step                        99 11.5    0.011    0.012    4.165    4.167
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.069    4.152
 apply_single                       110 13.6    0.000    0.000    4.069    4.152
 dbcsr_complete_redistribute        325 12.2    0.415    0.457    2.784    3.937
 pw_transfer                       1331 11.6    0.065    0.074    3.814    3.846
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.707    3.743
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.689    3.689
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.636    3.687
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.434    3.488
 grid_integrate_task_list           110 12.3    3.276    3.425    3.276    3.425
 copy_fm_to_dbcsr                   174 11.2    0.001    0.003    2.201    3.351
 hybrid_alltoall_any               4261 16.3    0.123    0.465    2.484    3.321
 density_rs2pw                      110  9.6    0.004    0.004    3.133    3.303
 make_images_data                  4110 15.4    0.049    0.053    2.893    3.285
 fft_wrap_pw1pw2_140                451 13.1    0.608    0.630    3.138    3.173
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.126    3.136
 cp_fm_diag_elpa_base                48 14.0    2.972    3.034    3.123    3.134
 wfi_extrapolate                     11  7.9    0.001    0.001    3.126    3.126
 calculate_dm_sparse                110  9.5    0.001    0.001    3.008    3.050
 multiply_cannon_metrocomm3       24660 15.4    0.038    0.039    1.304    2.986
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.796    2.923
 cp_fm_cholesky_invert               11 10.9    2.890    2.900    2.890    2.900
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.866    2.868
 mp_alltoall_i22                    605 13.7    1.675    2.851    1.675    2.851
 calculate_first_density_matrix       1  7.0    0.000    0.002    2.628    2.640
 fft3d_ps                          1111 14.6    1.085    1.118    2.591    2.606
 acc_transpose_blocks             24660 15.4    0.117    0.121    2.429    2.568
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.463    2.501
 multiply_cannon_sync_h2d         24660 15.4    2.349    2.445    2.349    2.445
 grid_collocate_task_list           110  9.6    2.264    2.394    2.264    2.394
 qs_energies_init_hamiltonians       11  5.9    0.062    0.083    2.338    2.341
 potential_pw2rs                    110 12.3    0.013    0.013    2.171    2.180
 mp_alltoall_d11v                  2046 13.8    1.979    2.146    1.979    2.146
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.820    1.855
 cp_fm_cholesky_decompose            22 10.9    1.806    1.852    1.806    1.852
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.614    1.708
 mp_sum_l                          6594 12.7    1.107    1.703    1.107    1.703
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.663    1.674
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.548    1.563
 acc_transpose_blocks_sync        73980 16.4    1.410    1.539    1.410    1.539
 transfer_rs2pw                     451 10.6    0.005    0.005    1.307    1.500
 multiply_cannon_metrocomm4       20550 15.4    0.062    0.065    0.860    1.476
 mp_irecv_dv                      62702 16.1    0.755    1.387    0.755    1.387
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=69.090000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=690.818182, yerr=7.221410
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/13/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    807.299199E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               1438408       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     684.2
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             858.124288E+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    0.037    0.039   56.448   56.450
 qs_mol_dyn_low                       1  2.0    0.003    0.003   55.828   55.838
 qs_forces                           11  3.9    0.003    0.004   55.762   55.763
 qs_energies                         11  4.9    0.001    0.001   52.089   52.093
 scf_env_do_scf                      11  5.9    0.000    0.001   43.502   43.503
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   35.641   35.642
 velocity_verlet                     10  3.0    0.002    0.002   31.593   31.596
 dbcsr_multiply_generic            2055 12.4    0.103    0.108   23.464   23.654
 qs_scf_new_mos                      99  7.5    0.001    0.001   21.054   21.111
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   21.053   21.110
 ot_scf_mini                         99  9.5    0.002    0.002   19.788   19.812
 multiply_cannon                   2055 13.4    0.249    0.267   17.754   19.299
 multiply_cannon_loop              2055 14.4    0.599    0.620   16.457   16.884
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.678   11.700
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   11.678   11.700
 ot_mini                             99 10.5    0.001    0.001   10.919   10.935
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.379   10.398
 multiply_cannon_multrec           8220 15.4    3.182    4.349    7.641    8.523
 init_scf_loop                       11  6.9    0.000    0.000    7.812    7.813
 mp_waitall_1                    103326 16.6    5.964    7.490    5.964    7.490
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.210    7.232
 sum_up_and_integrate               110 10.3    0.080    0.081    6.262    6.275
 integrate_v_rspace                 110 11.3    0.003    0.004    6.182    6.195
 prepare_preconditioner              11  7.9    0.000    0.000    6.141    6.145
 make_preconditioner                 11  8.9    0.000    0.000    6.141    6.145
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.979    5.995
 calculate_rho_elec                 110  8.6    0.114    0.114    5.978    5.995
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.714    5.787
 init_scf_run                        11  5.9    0.000    0.001    5.360    5.360
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.359    5.359
 dbcsr_mm_accdrv_process          17442 15.9    3.174    4.117    4.321    5.238
 qs_ot_get_p                        110 10.4    0.001    0.001    4.890    4.908
 make_m2s                          4110 13.4    0.038    0.039    4.306    4.588
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.020    2.994    4.567
 make_images                       4110 14.4    0.650    0.709    4.177    4.459
 pw_transfer                       1331 11.6    0.065    0.072    3.864    3.885
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.757    3.781
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.736    3.772
 apply_single                       110 13.6    0.000    0.000    3.736    3.772
 ot_diis_step                        99 11.5    0.012    0.012    3.686    3.686
 grid_integrate_task_list           110 12.3    3.374    3.536    3.374    3.536
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.503    3.508
 fft_wrap_pw1pw2_140                451 13.1    0.775    0.786    3.242    3.268
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.162    3.163
 density_rs2pw                      110  9.6    0.004    0.004    2.949    3.087
 cp_fm_cholesky_invert               11 10.9    2.957    2.960    2.957    2.960
 hybrid_alltoall_any               4261 16.3    0.200    0.854    2.322    2.782
 wfi_extrapolate                     11  7.9    0.001    0.001    2.767    2.767
 qs_energies_init_hamiltonians       11  5.9    0.010    0.014    2.750    2.751
 make_images_data                  4110 15.4    0.041    0.047    2.317    2.678
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.578    2.585
 cp_fm_diag_elpa_base                48 14.0    2.522    2.548    2.576    2.583
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.579    2.580
 grid_collocate_task_list           110  9.6    2.367    2.565    2.367    2.565
 calculate_dm_sparse                110  9.5    0.001    0.001    2.487    2.525
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.497    2.498
 multiply_cannon_sync_h2d          8220 15.4    2.381    2.461    2.381    2.461
 fft3d_ps                          1111 14.6    1.137    1.163    2.423    2.442
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.215    2.227
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.066    2.093
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.791    2.001
 potential_pw2rs                    110 12.3    0.015    0.016    1.993    1.999
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.955    1.969
 mp_alltoall_d11v                  2046 13.8    1.785    1.959    1.785    1.959
 cp_fm_cholesky_decompose            22 10.9    1.712    1.741    1.712    1.741
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.573    1.687
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.627    1.632
 mp_allgather_i34                  2055 14.4    0.457    1.578    0.457    1.578
 dbcsr_complete_redistribute        325 12.2    0.560    0.588    1.478    1.572
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.432    1.442
 acc_transpose_blocks              8220 15.4    0.040    0.041    1.348    1.370
 transfer_rs2pw                     451 10.6    0.005    0.005    1.182    1.357
 qs_create_task_list                 11  7.9    0.002    0.003    1.213    1.310
 generate_qs_task_list               11  8.9    0.373    0.438    1.211    1.309
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.236    1.260
 mp_waitany                        9240 13.8    1.089    1.249    1.089    1.249
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.450000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=810.272727, yerr=10.913635
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               1.384022E+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    0.022    0.050   87.482   87.489
 qs_mol_dyn_low                       1  2.0    0.003    0.003   86.934   86.944
 qs_forces                           11  3.9    0.003    0.004   86.729   86.730
 qs_energies                         11  4.9    0.001    0.001   82.595   82.598
 scf_env_do_scf                      11  5.9    0.001    0.001   72.451   72.451
 velocity_verlet                     10  3.0    0.002    0.002   55.755   55.778
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   44.190   44.192
 dbcsr_multiply_generic            2055 12.4    0.118    0.124   29.623   29.725
 init_scf_loop                       11  6.9    0.000    0.000   28.189   28.193
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.902   26.950
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.901   26.950
 prepare_preconditioner              11  7.9    0.000    0.000   26.199   26.207
 make_preconditioner                 11  8.9    0.000    0.000   26.198   26.207
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.409   25.669
 ot_scf_mini                         99  9.5    0.002    0.002   25.085   25.126
 multiply_cannon                   2055 13.4    0.333    0.355   22.616   23.307
 multiply_cannon_loop              2055 14.4    0.804    0.833   20.849   21.147
 cp_fm_upper_to_full                 70 14.2   12.646   18.154   12.646   18.154
 ot_mini                             99 10.5    0.001    0.001   14.174   14.215
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.646   13.701
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   13.646   13.700
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.373   12.423
 dbcsr_complete_redistribute        325 12.2    1.023    1.054    7.355   10.570
 multiply_cannon_multrec           8220 15.4    4.057    4.234    9.766    9.877
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.338    9.564
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.514    9.558
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.774    8.979
 mp_alltoall_i22                    605 13.7    5.410    8.606    5.410    8.606
 mp_waitall_1                     84994 16.7    7.553    8.432    7.553    8.432
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.054    7.082
 calculate_rho_elec                 110  8.6    0.224    0.225    7.054    7.081
 sum_up_and_integrate               110 10.3    0.150    0.151    6.847    6.862
 integrate_v_rspace                 110 11.3    0.004    0.004    6.697    6.711
 init_scf_run                        11  5.9    0.000    0.001    5.859    5.859
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.859    5.859
 dbcsr_mm_accdrv_process          11614 15.7    3.930    4.125    5.561    5.773
 make_m2s                          4110 13.4    0.044    0.044    5.245    5.721
 qs_ot_get_p                        110 10.4    0.001    0.001    5.601    5.657
 make_images                       4110 14.4    0.887    0.944    5.056    5.532
 cp_fm_cholesky_invert               11 10.9    5.255    5.259    5.255    5.259
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.982    5.258
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.773    5.237
 apply_single                       110 13.6    0.000    0.000    4.773    5.237
 pw_transfer                       1331 11.6    0.074    0.075    4.884    4.891
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    4.767    4.774
 ot_diis_step                        99 11.5    0.015    0.016    4.637    4.638
 fft_wrap_pw1pw2_140                451 13.1    1.277    1.281    4.169    4.179
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    4.039    4.047
 grid_integrate_task_list           110 12.3    3.687    3.748    3.687    3.748
 qs_energies_init_hamiltonians       11  5.9    0.002    0.004    3.678    3.679
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.523    3.523
 density_rs2pw                      110  9.6    0.004    0.004    3.502    3.518
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.009    3.465
 hybrid_alltoall_any               4261 16.3    0.263    0.562    2.809    3.432
 calculate_dm_sparse                110  9.5    0.001    0.001    3.308    3.336
 make_images_data                  4110 15.4    0.046    0.049    2.718    3.333
 wfi_extrapolate                     11  7.9    0.001    0.001    3.311    3.311
 multiply_cannon_sync_h2d          8220 15.4    3.159    3.185    3.159    3.185
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.934    2.934
 cp_fm_diag_elpa_base                48 14.0    2.392    2.593    2.932    2.932
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.887    2.892
 fft3d_ps                          1111 14.6    1.297    1.300    2.821    2.831
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.672    2.696
 grid_collocate_task_list           110  9.6    2.675    2.685    2.675    2.685
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.432    2.436
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.379    2.399
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.200    2.243
 potential_pw2rs                    110 12.3    0.021    0.022    2.237    2.241
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.108    2.180
 mp_alltoall_d11v                  2046 13.8    2.044    2.106    2.044    2.106
 cp_fm_cholesky_decompose            22 10.9    1.984    1.999    1.984    1.999
 qs_create_task_list                 11  7.9    0.001    0.001    1.877    1.919
 generate_qs_task_list               11  8.9    0.730    0.781    1.876    1.918
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.874    1.879
 acc_transpose_blocks              8220 15.4    0.041    0.041    1.774    1.824
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.765    1.811
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.790    1.805
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=87.489000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1240.272727, yerr=64.458713
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430457200640       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        1986252263424       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992001093632       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       11613077360640       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239162695680       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239162695680       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                        94.232994E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.103378E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806382528       0.0%      0.0%    100.0%
 number of processed stacks              12049536       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     564.9
 marketing flops                   145.651870E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank             632.307712E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10439712
 MPI messages size (bytes):
  total size                         4.526311E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     433.566688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3611304              96569262080
     32768 < size <=   131072             1307392              74803314688
    131072 < size <=  4194304             5190114            3200149557592
   4194304 < size <= 16777216              263934            1154745839544
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  57182.
 MP_Allreduce        11186                    792.
 MP_Sync                88
 MP_Alltoall          2242                2917195.
 MP_SendRecv         24510                  18752.
 MP_ISendRecv        24510                  18752.
 MP_Wait             42802
 MP_ISend            16140                 108019.
 MP_IRecv            16140                 108019.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.039    0.084  208.789  208.791
 qs_mol_dyn_low                       1  2.0    0.015    0.026  207.793  207.808
 qs_forces                           11  3.9    0.005    0.005  207.440  207.442
 qs_energies                         11  4.9    0.008    0.041  201.728  201.765
 scf_env_do_scf                      11  5.9    0.001    0.002  185.220  185.224
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  164.753  164.754
 dbcsr_multiply_generic            2529 12.6    0.178    0.184  126.413  126.798
 qs_scf_new_mos                     118  7.6    0.001    0.001  125.168  125.362
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001  125.168  125.361
 velocity_verlet                     10  3.0    0.003    0.017  125.101  125.106
 ot_scf_mini                        118  9.6    0.003    0.004  118.387  118.606
 multiply_cannon                   2529 13.6    0.243    0.252  102.300  103.665
 multiply_cannon_loop              2529 14.6    2.426    2.485  100.063  101.632
 ot_mini                            118 10.6    0.001    0.001   66.761   66.968
 multiply_cannon_multrec          60696 15.6   31.962   33.327   41.795   43.504
 qs_ot_get_derivative               118 11.6    0.001    0.001   41.861   42.035
 rebuild_ks_matrix                  129  8.3    0.001    0.001   33.849   34.147
 qs_ks_build_kohn_sham_matrix       129  9.3    0.031    0.138   33.848   34.146
 mp_waitall_1                    269446 16.5   28.986   32.120   28.986   32.120
 qs_ks_update_qs_env                129  7.6    0.001    0.001   30.297   30.574
 qs_ot_get_p                        129 10.4    0.001    0.001   29.387   29.654
 multiply_cannon_sync_h2d         60696 15.6   26.606   28.466   26.606   28.466
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   24.454   25.126
 apply_single                       129 13.6    0.001    0.001   24.453   25.126
 ot_diis_step                       118 11.6    0.008    0.008   24.665   24.666
 qs_ot_p2m_diag                      84 11.4    0.080    0.092   22.758   22.851
 init_scf_loop                       11  6.9    0.001    0.003   20.393   20.394
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002   20.175   20.360
 cp_dbcsr_syevd                      84 12.4    0.005    0.005   19.855   19.855
 multiply_cannon_metrocomm3       60696 15.6    0.118    0.123   16.181   18.865
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   16.897   16.937
 cp_fm_diag_elpa_base                84 14.4   16.830   16.884   16.894   16.934
 prepare_preconditioner              11  7.9    0.000    0.000   15.822   15.852
 make_preconditioner                 11  8.9    0.000    0.001   15.822   15.852
 make_full_inverse_cholesky          11  9.9    0.000    0.001   15.052   15.242
 make_m2s                          5058 13.6    0.105    0.112   13.919   14.290
 sum_up_and_integrate               129 10.3    0.090    0.107   14.097   14.197
 make_images                       5058 14.6    0.399    0.418   13.736   14.118
 integrate_v_rspace                 129 11.3    0.004    0.005   14.007   14.113
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.127   13.296
 calculate_rho_elec                 129  8.7    0.045    0.064   13.126   13.295
 init_scf_run                        11  5.9    0.000    0.001   12.309   12.310
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.309   12.310
 mp_sum_l                          8016 12.9    8.940   10.097    8.940   10.097
 dbcsr_mm_accdrv_process         125516 16.2    4.748    4.906    9.396    9.904
 wfi_extrapolate                     11  7.9    0.001    0.001    9.061    9.062
 cp_fm_cholesky_invert               11 10.9    9.015    9.022    9.015    9.022
 calculate_dm_sparse                129  9.5    0.001    0.001    8.588    8.699
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.292    8.415
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    8.094    8.219
 multiply_cannon_metrocomm1       60696 15.6    0.096    0.101    6.260    8.204
 pw_transfer                       1559 11.6    0.074    0.095    7.672    7.917
 make_images_data                  5058 15.6    0.068    0.075    6.902    7.745
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.013    7.468    7.707
 grid_integrate_task_list           129 12.3    7.151    7.506    7.151    7.506
 hybrid_alltoall_any               5245 16.5    0.297    2.277    6.027    7.250
 density_rs2pw                      129  9.7    0.006    0.007    6.712    7.175
 fft_wrap_pw1pw2_140                527 13.2    1.145    1.186    6.553    6.798
 cp_dbcsr_sm_fm_multiply             37  9.5    0.003    0.004    6.622    6.635
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.790    5.852
 fft3d_ps                          1301 14.7    2.208    2.853    5.448    5.834
 mp_alltoall_d11v                  2429 14.1    4.288    5.592    4.288    5.592
 grid_collocate_task_list           129  9.7    4.880    5.232    4.880    5.232
 cp_fm_cholesky_decompose            22 10.9    4.627    4.642    4.627    4.642
 potential_pw2rs                    129 12.3    0.009    0.010    4.512    4.619
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.791000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=597.272727, yerr=6.510005
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5975232       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.7
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             840.237056E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58214.
 MP_Allreduce        11083                    960.
 MP_Sync                87
 MP_Alltoall          1969                5138969.
 MP_SendRecv         12032                  47072.
 MP_ISendRecv        12032                  47072.
 MP_Wait             25916
 MP_ISend            11748                 212467.
 MP_IRecv            11748                 212467.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.062    0.138  189.397  189.399
 qs_mol_dyn_low                       1  2.0    0.007    0.029  188.725  188.739
 qs_forces                           11  3.9    0.009    0.046  188.616  188.621
 qs_energies                         11  4.9    0.007    0.047  181.750  181.766
 scf_env_do_scf                      11  5.9    0.001    0.002  165.166  165.176
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  132.558  132.560
 velocity_verlet                     10  3.0    0.001    0.002  118.475  118.476
 dbcsr_multiply_generic            2507 12.6    0.186    0.193   97.048   98.336
 qs_scf_new_mos                     117  7.6    0.001    0.001   94.208   94.819
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   94.207   94.818
 ot_scf_mini                        117  9.6    0.004    0.005   89.414   90.073
 multiply_cannon                   2507 13.6    0.505    0.562   76.829   80.998
 multiply_cannon_loop              2507 14.6    1.574    1.642   73.889   76.869
 ot_mini                            117 10.6    0.001    0.001   50.393   51.020
 mp_waitall_1                    214728 16.6   24.125   37.750   24.125   37.750
 multiply_cannon_multrec          30084 15.6   20.798   25.645   31.439   36.765
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.213   32.896
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.019   32.213   32.895
 init_scf_loop                       11  6.9    0.001    0.004   32.518   32.521
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.870   29.495
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.395   29.069
 multiply_cannon_metrocomm3       30084 15.6    0.097    0.102   15.913   28.501
 prepare_preconditioner              11  7.9    0.000    0.001   28.218   28.299
 make_preconditioner                 11  8.9    0.000    0.002   28.218   28.299
 make_full_inverse_cholesky          11  9.9    0.000    0.001   26.882   27.412
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.261   23.511
 apply_single                       128 13.6    0.001    0.001   22.260   23.511
 qs_ot_get_p                        128 10.4    0.001    0.002   21.247   21.998
 ot_diis_step                       117 11.6    0.015    0.015   21.820   21.822
 multiply_cannon_sync_h2d         30084 15.6   17.805   20.228   17.805   20.228
 cp_fm_cholesky_invert               11 10.9   16.489   16.502   16.489   16.502
 qs_ot_p2m_diag                      83 11.4    0.188    0.217   16.330   16.364
 make_m2s                          5014 13.6    0.089    0.093   14.074   15.347
 make_images                       5014 14.6    1.173    1.368   13.866   15.139
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   15.126   15.127
 sum_up_and_integrate               128 10.3    0.117    0.134   14.121   14.163
 integrate_v_rspace                 128 11.3    0.004    0.005   14.004   14.051
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.329   13.370
 calculate_rho_elec                 128  8.7    0.087    0.104   13.328   13.369
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   11.975   12.008
 cp_fm_diag_elpa_base                83 14.4   11.721   11.806   11.969   11.997
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.122   11.636
 init_scf_run                        11  5.9    0.000    0.001   11.618   11.619
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.618   11.619
 multiply_cannon_metrocomm4       27577 15.6    0.105    0.117    3.939   10.845
 dbcsr_mm_accdrv_process          62242 16.2    5.543    6.525   10.094   10.841
 mp_irecv_dv                      69486 16.3    3.733   10.439    3.733   10.439
 make_images_data                  5014 15.6    0.068    0.076    8.242    9.815
 hybrid_alltoall_any               5200 16.5    0.354    1.589    6.982    9.176
 pw_transfer                       1547 11.6    0.085    0.101    8.662    8.724
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.438    8.504
 wfi_extrapolate                     11  7.9    0.001    0.001    8.300    8.300
 fft_wrap_pw1pw2_140                523 13.2    1.223    1.248    7.490    7.578
 grid_integrate_task_list           128 12.3    7.158    7.479    7.158    7.479
 density_rs2pw                      128  9.7    0.006    0.007    7.025    7.463
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.381    7.376
 cp_fm_cholesky_decompose            22 10.9    6.859    6.940    6.859    6.940
 calculate_dm_sparse                128  9.5    0.001    0.001    6.447    6.589
 mp_sum_l                          7950 12.9    4.387    6.469    4.387    6.469
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.004    6.108    6.118
 fft3d_ps                          1291 14.7    2.836    2.998    5.986    6.036
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.375    5.448
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.180    5.392
 grid_collocate_task_list           128  9.7    5.001    5.314    5.001    5.314
 mp_alltoall_d11v                  2415 14.1    4.183    4.894    4.183    4.894
 potential_pw2rs                    128 12.3    0.016    0.018    4.557    4.596
 mp_allgather_i34                  2507 14.6    1.461    4.400    1.461    4.400
 mp_sum_d                          4470 12.1    2.661    4.096    2.661    4.096
 dbcsr_complete_redistribute        395 12.7    0.788    0.900    3.170    4.024
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=189.399000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=801.181818, yerr=1.695887
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528896499712       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.928533E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             956.481536E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531083728
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58351.
 MP_Allreduce        11057                   1000.
 MP_Sync                87
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.092  175.596  175.598
 qs_mol_dyn_low                       1  2.0    0.003    0.003  174.852  174.867
 qs_forces                           11  3.9    0.032    0.171  174.764  174.766
 qs_energies                         11  4.9    0.020    0.154  168.144  168.175
 scf_env_do_scf                      11  5.9    0.001    0.002  152.295  152.301
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  117.647  117.648
 velocity_verlet                     10  3.0    0.002    0.002  112.137  112.139
 dbcsr_multiply_generic            2507 12.6    0.177    0.183   81.898   83.066
 qs_scf_new_mos                     117  7.6    0.001    0.001   80.556   80.968
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   80.555   80.967
 ot_scf_mini                        117  9.6    0.003    0.004   76.321   76.774
 multiply_cannon                   2507 13.6    0.506    0.525   62.022   67.350
 multiply_cannon_loop              2507 14.6    1.126    1.195   59.313   62.090
 ot_mini                            117 10.6    0.001    0.001   42.567   43.005
 init_scf_loop                       11  6.9    0.001    0.003   34.547   34.548
 mp_waitall_1                    170520 16.6   24.992   34.391   24.992   34.391
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.223   30.750
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.017   30.222   30.750
 prepare_preconditioner              11  7.9    0.000    0.000   30.550   30.602
 make_preconditioner                 11  8.9    0.000    0.001   30.550   30.602
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.241   29.604
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.254   27.731
 multiply_cannon_multrec          20056 15.6   12.978   16.432   22.347   25.868
 multiply_cannon_metrocomm3       20056 15.6    0.063    0.067   15.571   24.930
 qs_ot_get_derivative               117 11.6    0.002    0.002   22.834   23.268
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.824   20.872
 apply_single                       128 13.6    0.001    0.001   19.824   20.872
 qs_ot_get_p                        128 10.4    0.001    0.001   19.084   19.645
 ot_diis_step                       117 11.6    0.018    0.018   19.614   19.614
 make_m2s                          5014 13.6    0.080    0.085   14.798   15.565
 multiply_cannon_sync_h2d         20056 15.6   13.621   15.442   13.621   15.442
 make_images                       5014 14.6    1.150    1.240   14.566   15.332
 qs_ot_p2m_diag                      83 11.4    0.266    0.290   14.819   14.849
 cp_fm_cholesky_invert               11 10.9   14.261   14.270   14.261   14.270
 sum_up_and_integrate               128 10.3    0.133    0.144   14.005   14.030
 integrate_v_rspace                 128 11.3    0.004    0.004   13.871   13.901
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   13.763   13.765
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.540   13.572
 calculate_rho_elec                 128  8.7    0.130    0.145   13.539   13.571
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   10.568   10.587
 cp_fm_diag_elpa_base                83 14.4   10.166   10.319   10.564   10.584
 init_scf_run                        11  5.9    0.000    0.001   10.509   10.510
 scf_env_initial_rho_setup           11  6.9    0.002    0.015   10.509   10.509
 make_images_data                  5014 15.6    0.064    0.073    8.942   10.094
 multiply_cannon_metrocomm4       17549 15.6    0.067    0.077    3.516    9.564
 hybrid_alltoall_any               5200 16.5    0.451    2.053    7.729    9.390
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.013    9.336
 mp_irecv_dv                      50230 16.2    3.386    9.305    3.386    9.305
 dbcsr_mm_accdrv_process          41502 16.2    5.618    5.958    8.835    8.993
 pw_transfer                       1547 11.6    0.085    0.103    8.688    8.790
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.012    8.464    8.569
 grid_integrate_task_list           128 12.3    7.297    7.727    7.297    7.727
 fft_wrap_pw1pw2_140                523 13.2    1.312    1.361    7.513    7.635
 wfi_extrapolate                     11  7.9    0.001    0.001    7.445    7.445
 density_rs2pw                      128  9.7    0.006    0.007    6.885    7.289
 cp_fm_cholesky_decompose            22 10.9    7.259    7.279    7.259    7.279
 cp_fm_upper_to_full                105 14.8    5.630    7.105    5.630    7.105
 dbcsr_complete_redistribute        395 12.7    1.169    1.202    4.558    6.314
 calculate_dm_sparse                128  9.5    0.001    0.001    5.827    5.911
 fft3d_ps                          1291 14.7    2.755    2.968    5.828    5.893
 grid_collocate_task_list           128  9.7    5.164    5.554    5.164    5.554
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.465    5.472
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.576    5.237
 mp_alltoall_d11v                  2415 14.1    4.314    5.163    4.314    5.163
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    3.381    5.135
 mp_sum_l                          7950 12.9    3.261    4.801    3.261    4.801
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.551    4.732
 potential_pw2rs                    128 12.3    0.021    0.023    4.376    4.389
 mp_allgather_i34                  2507 14.6    1.210    4.331    1.210    4.331
 transfer_fm_to_dbcsr                11  9.9    0.020    0.026    2.289    4.032
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.989    4.027
 qs_energies_init_hamiltonians       11  5.9    0.002    0.004    3.926    3.955
 mp_alltoall_i22                    716 14.1    1.909    3.840    1.909    3.840
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.466    3.522
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.598000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=899.636364, yerr=10.890135
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528896499712       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.353788E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks               5977344       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.142399E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1143192
 MPI messages size (bytes):
  total size                         2.023815E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.770319E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              319024              36042702848
    131072 < size <=  4194304              715736             785529176064
   4194304 < size <= 16777216               70320             665379345520
  16777216 < size                           30720             536870912000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58348.
 MP_Allreduce        11057                   1083.
 MP_Sync                87
 MP_Alltoall          1712               12503107.
 MP_SendRecv          5888                  75008.
 MP_ISendRecv         5888                  75008.
 MP_Wait             22442
 MP_ISend            14952                 244818.
 MP_IRecv            14952                 244818.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.046    0.116  187.535  187.538
 qs_mol_dyn_low                       1  2.0    0.003    0.010  186.898  186.912
 qs_forces                           11  3.9    0.022    0.048  186.785  186.795
 qs_energies                         11  4.9    0.003    0.010  179.677  179.702
 scf_env_do_scf                      11  5.9    0.001    0.002  162.547  162.558
 velocity_verlet                     10  3.0    0.002    0.002  123.737  123.740
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  116.698  116.699
 dbcsr_multiply_generic            2507 12.6    0.186    0.192   80.880   81.882
 qs_scf_new_mos                     117  7.6    0.001    0.001   80.566   80.906
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   80.566   80.905
 ot_scf_mini                        117  9.6    0.003    0.004   76.015   76.350
 multiply_cannon                   2507 13.6    0.554    0.587   56.041   59.724
 multiply_cannon_loop              2507 14.6    1.828    1.909   52.491   54.770
 init_scf_loop                       11  6.9    0.001    0.003   45.725   45.726
 ot_mini                            117 10.6    0.001    0.001   43.299   43.629
 prepare_preconditioner              11  7.9    0.000    0.001   41.607   41.636
 make_preconditioner                 11  8.9    0.000    0.002   41.607   41.636
 make_full_inverse_cholesky          11  9.9    0.012    0.023   35.352   40.286
 multiply_cannon_multrec          30084 15.6   13.589   19.018   26.783   31.805
 rebuild_ks_matrix                  128  8.3    0.001    0.001   29.267   29.644
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.019   29.267   29.643
 mp_waitall_1                    147882 16.7   17.354   27.210   17.354   27.210
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.410   26.749
 qs_ot_get_derivative               117 11.6    0.002    0.002   23.627   23.963
 make_m2s                          5014 13.6    0.097    0.103   20.362   21.379
 make_images                       5014 14.6    1.957    2.155   20.053   21.066
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   19.027   19.700
 apply_single                       128 13.6    0.001    0.001   19.026   19.699
 ot_diis_step                       117 11.6    0.018    0.019   19.554   19.555
 qs_ot_get_p                        128 10.4    0.001    0.001   18.885   19.256
 cp_fm_upper_to_full                105 14.8   11.385   16.690   11.385   16.690
 cp_fm_cholesky_invert               11 10.9   15.807   15.815   15.807   15.815
 multiply_cannon_metrocomm3       30084 15.6    0.050    0.052    6.359   15.587
 qs_ot_p2m_diag                      83 11.4    0.343    0.390   14.672   14.726
 sum_up_and_integrate               128 10.3    0.141    0.151   14.027   14.052
 integrate_v_rspace                 128 11.3    0.004    0.004   13.886   13.915
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.622   13.667
 calculate_rho_elec                 128  8.7    0.173    0.189   13.622   13.666
 dbcsr_mm_accdrv_process          62264 16.2    8.747    9.429   12.764   13.281
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   13.277   13.278
 dbcsr_complete_redistribute        395 12.7    1.522    1.639    9.061   12.814
 make_images_data                  5014 15.6    0.068    0.075   10.990   12.463
 hybrid_alltoall_any               5200 16.5    0.522    2.184    9.731   11.702
 multiply_cannon_sync_h2d         30084 15.6   10.420   11.555   10.420   11.555
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    7.701   11.424
 init_scf_run                        11  5.9    0.000    0.001   10.901   10.902
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.901   10.902
 cp_fm_diag_elpa                     83 13.4    0.000    0.001   10.090   10.108
 cp_fm_diag_elpa_base                83 14.4    9.135    9.455   10.084   10.100
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.780   10.028
 transfer_fm_to_dbcsr                11  9.9    0.001    0.005    6.233    9.882
 mp_alltoall_i22                    716 14.1    5.573    9.433    5.573    9.433
 pw_transfer                       1547 11.6    0.086    0.101    8.921    9.002
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.695    8.782
 grid_integrate_task_list           128 12.3    7.502    7.936    7.502    7.936
 fft_wrap_pw1pw2_140                523 13.2    1.455    1.484    7.764    7.862
 wfi_extrapolate                     11  7.9    0.001    0.001    7.655    7.655
 cp_fm_cholesky_decompose            22 10.9    7.444    7.533    7.444    7.533
 density_rs2pw                      128  9.7    0.006    0.006    6.661    6.921
 multiply_cannon_metrocomm4       25070 15.6    0.084    0.093    2.822    6.656
 mp_irecv_dv                      76098 16.2    2.666    6.383    2.666    6.383
 calculate_dm_sparse                128  9.5    0.001    0.001    6.253    6.364
 fft3d_ps                          1291 14.7    2.845    2.937    5.858    5.931
 grid_collocate_task_list           128  9.7    5.287    5.822    5.287    5.822
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.605    5.661
 mp_alltoall_d11v                  2415 14.1    4.885    5.405    4.885    5.405
 qs_energies_init_hamiltonians       11  5.9    0.009    0.012    4.551    4.567
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.466    4.558
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.419    4.530
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.204    4.270
 potential_pw2rs                    128 12.3    0.023    0.023    4.211    4.224
 mp_allgather_i34                  2507 14.6    1.633    3.945    1.633    3.945
 mp_sum_l                          7950 12.9    2.568    3.871    2.568    3.871
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=187.538000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1074.181818, yerr=20.121532
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/19/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                      5.910120E+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               1976928       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3442.9
 marketing flops                   145.650931E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               1.513337E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  242784
 MPI messages size (bytes):
  total size                         1.341806E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.526748E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              115008              60297314304
   4194304 < size <= 16777216              105840             554906419200
  16777216 < size                           20352             726592466352
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         9010                     51.
 MP_Alltoall          9724                 794507.
 MP_ISend            40420                2100460.
 MP_IRecv            40420                2099564.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  57624.
 MP_Allreduce        11184                   1163.
 MP_Sync                88
 MP_Alltoall          1724               18848034.
 MP_SendRecv          3870                 122880.
 MP_ISendRecv         3870                 122880.
 MP_Wait             16244
 MP_ISend            10760                 423501.
 MP_IRecv            10760                 423501.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.063  168.917  168.941
 qs_mol_dyn_low                       1  2.0    0.003    0.004  168.326  168.343
 qs_forces                           11  3.9    0.005    0.008  168.165  168.171
 qs_energies                         11  4.9    0.002    0.007  160.728  160.737
 scf_env_do_scf                      11  5.9    0.001    0.002  143.260  143.269
 velocity_verlet                     10  3.0    0.002    0.002  111.240  111.247
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.009  108.189  108.190
 dbcsr_multiply_generic            2529 12.6    0.180    0.190   72.125   72.526
 qs_scf_new_mos                     118  7.6    0.001    0.001   71.288   71.418
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   71.287   71.418
 ot_scf_mini                        118  9.6    0.003    0.004   66.838   66.957
 multiply_cannon                   2529 13.6    0.568    0.604   53.537   56.916
 multiply_cannon_loop              2529 14.6    0.813    0.862   50.635   51.464
 ot_mini                            118 10.6    0.001    0.001   37.475   37.580
 init_scf_loop                       11  6.9    0.000    0.000   34.921   34.924
 prepare_preconditioner              11  7.9    0.000    0.000   31.105   31.138
 make_preconditioner                 11  8.9    0.000    0.000   31.105   31.138
 mp_waitall_1                    126876 16.7   24.646   30.924   24.646   30.924
 make_full_inverse_cholesky          11  9.9    0.017    0.027   29.087   29.360
 rebuild_ks_matrix                  129  8.3    0.001    0.001   29.177   29.286
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   29.177   29.286
 qs_ks_update_qs_env                129  7.6    0.001    0.001   26.622   26.724
 multiply_cannon_multrec          10116 15.6   10.469   14.922   18.142   21.355
 qs_ot_get_derivative               118 11.6    0.001    0.002   20.392   20.508
 multiply_cannon_metrocomm3       10116 15.6    0.026    0.027   12.555   19.891
 cp_fm_cholesky_invert               11 10.9   17.704   17.709   17.704   17.709
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   17.054   17.225
 apply_single                       129 13.6    0.001    0.001   17.054   17.225
 ot_diis_step                       118 11.6    0.020    0.021   17.015   17.016
 qs_ot_get_p                        129 10.4    0.001    0.001   16.584   16.733
 make_m2s                          5058 13.6    0.067    0.072   14.748   15.531
 make_images                       5058 14.6    2.191    2.620   14.440   15.220
 sum_up_and_integrate               129 10.3    0.183    0.193   14.218   14.264
 integrate_v_rspace                 129 11.3    0.004    0.004   14.035   14.085
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.010   14.051
 calculate_rho_elec                 129  8.7    0.258    0.269   14.010   14.050
 qs_ot_p2m_diag                      84 11.4    0.502    0.507   12.851   12.869
 cp_dbcsr_syevd                      84 12.4    0.006    0.006   11.679   11.680
 multiply_cannon_sync_h2d         10116 15.6   10.955   11.370   10.955   11.370
 init_scf_run                        11  5.9    0.000    0.001   10.556   10.557
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.556   10.557
 hybrid_alltoall_any               5245 16.5    0.852    3.812    8.345    9.772
 make_images_data                  5058 15.6    0.057    0.066    8.494    9.744
 pw_transfer                       1559 11.6    0.085    0.094    9.251    9.271
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    9.028    9.056
 cp_fm_diag_elpa                     84 13.4    0.000    0.000    8.820    8.833
 cp_fm_diag_elpa_base                84 14.4    8.582    8.658    8.816    8.830
 grid_integrate_task_list           129 12.3    7.838    8.211    7.838    8.211
 qs_ot_get_derivative_diag           78 12.4    0.002    0.003    8.040    8.116
 fft_wrap_pw1pw2_140                527 13.2    1.830    1.874    8.032    8.061
 dbcsr_mm_accdrv_process          20934 16.1    3.209    4.535    7.320    8.013
 cp_fm_cholesky_decompose            22 10.9    7.770    7.869    7.770    7.869
 multiply_cannon_metrocomm1       10116 15.6    0.030    0.031    4.410    7.371
 wfi_extrapolate                     11  7.9    0.001    0.001    7.340    7.340
 density_rs2pw                      129  9.7    0.006    0.006    6.652    6.959
 calculate_dm_sparse                129  9.5    0.001    0.001    6.136    6.208
 grid_collocate_task_list           129  9.7    5.610    5.883    5.610    5.883
 fft3d_ps                          1301 14.7    2.781    2.848    5.714    5.743
 dbcsr_complete_redistribute        397 12.7    2.145    2.187    5.111    5.517
 qs_energies_init_hamiltonians       11  5.9    0.034    0.043    5.342    5.346
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.209    5.228
 mp_alltoall_d11v                  2429 14.1    4.483    5.066    4.483    5.066
 mp_allgather_i34                  2529 14.6    1.074    4.531    1.074    4.531
 potential_pw2rs                    129 12.3    0.027    0.028    4.191    4.204
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.094    4.158
 multiply_cannon_metrocomm4        7587 15.6    0.027    0.029    1.769    4.088
 mp_irecv_dv                      29102 15.9    1.730    4.007    1.730    4.007
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.595    3.919
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    3.592    3.633
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.552    3.629
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002    3.278    3.608
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004    3.439    3.547
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.471    3.483
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=168.941000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1424.090909, yerr=27.625596
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420241154048       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528896499712       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514757E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.696233E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755939872       0.0%      0.0%    100.0%
 number of processed stacks               1964048       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3439.8
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               3.185930E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  100280
 MPI messages size (bytes):
  total size                         1.136195E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.330227E+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               45208              35089547264
   4194304 < size <= 16777216               44352             379752284160
  16777216 < size                           10104             721350154512
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  59279.
 MP_Allreduce        11057                   1504.
 MP_Sync                87
 MP_Alltoall          1712               36974159.
 MP_SendRecv          1792                 218624.
 MP_ISendRecv         1792                 218624.
 MP_Wait              9802
 MP_ISend             6408                1080322.
 MP_IRecv             6408                1080322.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.073    0.137  289.725  289.745
 qs_mol_dyn_low                       1  2.0    0.003    0.003  288.926  288.983
 qs_forces                           11  3.9    0.005    0.005  288.820  288.824
 qs_energies                         11  4.9    0.002    0.002  280.049  280.055
 scf_env_do_scf                      11  5.9    0.002    0.015  257.496  257.501
 velocity_verlet                     10  3.0    0.019    0.020  208.932  208.939
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.009  134.649  134.651
 init_scf_loop                       11  6.9    0.000    0.000  122.550  122.551
 prepare_preconditioner              11  7.9    0.000    0.000  117.701  117.731
 make_preconditioner                 11  8.9    0.000    0.000  117.701  117.731
 make_full_inverse_cholesky          11  9.9    0.037    0.039   94.351  114.838
 qs_scf_new_mos                     117  7.6    0.001    0.001   91.017   91.166
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   91.016   91.165
 ot_scf_mini                        117  9.6    0.004    0.004   86.072   86.168
 dbcsr_multiply_generic            2507 12.6    0.211    0.223   83.211   84.027
 cp_fm_upper_to_full                105 14.8   51.894   74.204   51.894   74.204
 multiply_cannon                   2507 13.6    0.686    0.737   59.584   60.598
 multiply_cannon_loop              2507 14.6    1.047    1.060   55.329   57.319
 ot_mini                            117 10.6    0.001    0.001   45.112   45.237
 dbcsr_complete_redistribute        395 12.7    4.033    4.113   29.373   41.908
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   25.838   38.329
 transfer_fm_to_dbcsr                11  9.9    0.030    0.031   23.308   35.580
 rebuild_ks_matrix                  128  8.3    0.001    0.001   34.260   34.400
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.018   34.259   34.399
 mp_waitall_1                    103674 16.8   28.653   33.926   28.653   33.926
 mp_alltoall_i22                    716 14.1   21.116   33.803   21.116   33.803
 cp_fm_cholesky_invert               11 10.9   33.298   33.304   33.298   33.304
 qs_ks_update_qs_env                128  7.6    0.001    0.001   31.814   31.941
 qs_ot_get_p                        128 10.4    0.001    0.001   25.680   25.793
 qs_ot_get_derivative               117 11.6    0.002    0.002   24.874   24.967
 qs_ot_p2m_diag                      83 11.4    0.879    0.885   21.553   21.585
 multiply_cannon_metrocomm3       10028 15.6    0.025    0.026   19.276   21.343
 make_m2s                          5014 13.6    0.078    0.080   18.761   20.438
 ot_diis_step                       117 11.6    0.022    0.022   20.191   20.192
 make_images                       5014 14.6    3.069    3.253   18.279   19.958
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   19.742   19.747
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.361   19.695
 apply_single                       128 13.6    0.001    0.001   19.361   19.694
 multiply_cannon_multrec          10028 15.6   10.337   12.108   18.100   18.166
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   16.562   16.563
 cp_fm_diag_elpa_base                83 14.4   12.181   13.791   16.559   16.559
 qs_rho_update_rho_low              128  7.7    0.001    0.001   16.434   16.446
 calculate_rho_elec                 128  8.7    0.480    0.481   16.433   16.445
 sum_up_and_integrate               128 10.3    0.321    0.323   16.262   16.350
 integrate_v_rspace                 128 11.3    0.005    0.005   15.941   16.027
 multiply_cannon_sync_h2d         10028 15.6   14.311   14.345   14.311   14.345
 hybrid_alltoall_any               5200 16.5    1.321    3.091   10.917   13.353
 make_images_data                  5014 15.6    0.065    0.071   10.669   13.017
 init_scf_run                        11  5.9    0.000    0.001   12.219   12.220
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.219   12.219
 pw_transfer                       1547 11.6    0.093    0.093   11.290   11.297
 fft_wrap_pw1pw2                   1291 12.7    0.011    0.011   11.054   11.061
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.868    9.943
 fft_wrap_pw1pw2_140                523 13.2    3.060    3.096    9.878    9.890
 dbcsr_mm_accdrv_process          20762 16.1    4.237    5.977    7.514    9.361
 wfi_extrapolate                     11  7.9    0.001    0.001    9.060    9.060
 cp_fm_cholesky_decompose            22 10.9    8.955    8.987    8.955    8.987
 grid_integrate_task_list           128 12.3    8.558    8.758    8.558    8.758
 qs_energies_init_hamiltonians       11  5.9    0.009    0.044    8.151    8.153
 density_rs2pw                      128  9.7    0.006    0.006    7.469    7.517
 mp_alltoall_d11v                  2415 14.1    6.887    7.013    6.887    7.013
 calculate_dm_sparse                128  9.5    0.001    0.001    6.824    6.888
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.473    6.516
 grid_collocate_task_list           128  9.7    6.414    6.494    6.414    6.494
 fft3d_ps                          1291 14.7    2.851    2.860    6.286    6.326
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.229    6.281
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.745000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2861.363636, yerr=161.761481
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               1.259839E+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               18986711.
 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    0.050    0.064   85.138   85.140
 qs_energies                          1  2.0    0.000    0.001   84.469   84.489
 ls_scf                               1  3.0    0.000    0.001   83.545   83.564
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.539   72.704
 multiply_cannon                    111  7.7    0.026    0.035   55.808   56.892
 multiply_cannon_loop               111  8.7    0.227    0.245   52.439   53.675
 ls_scf_main                          1  4.0    0.002    0.039   52.253   52.253
 density_matrix_trs4                  2  5.0    0.002    0.014   46.681   46.763
 ls_scf_init_scf                      1  4.0    0.001    0.005   28.221   28.222
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.098   27.143
 mp_waitall_1                     11031 10.9   22.342   25.272   22.342   25.272
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   24.958   24.977
 multiply_cannon_multrec           2664  9.7    8.118    8.888   15.613   17.467
 multiply_cannon_sync_h2d          2664  9.7   13.523   15.627   13.523   15.627
 make_m2s                           222  7.7    0.009    0.011   13.029   13.448
 make_images                        222  8.7    0.099    0.109   13.006   13.426
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.011    9.675   12.603
 make_images_data                   222  9.7    0.004    0.005    7.599    8.147
 dbcsr_mm_accdrv_process           4760 10.4    0.591    0.706    7.115    8.145
 hybrid_alltoall_any                227 10.6    0.216    1.837    6.567    7.441
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.403    7.441
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.321    7.255    6.321    7.255
 calculate_norms                   4752  9.8    5.508    6.180    5.508    6.180
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.105    5.247
 mp_sum_l                           887  5.1    3.182    4.522    3.182    4.522
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.057    3.900
 mp_irecv_dv                       6231 10.9    2.041    3.868    2.041    3.868
 make_images_sizes                  222  9.7    0.000    0.000    0.680    3.612
 mp_alltoall_i44                    222 10.7    0.679    3.611    0.679    3.611
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.344    3.383
 arnoldi_extremal                     4  6.8    0.000    0.000    3.256    3.286
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.256    3.286
 build_subspace                      16  8.4    0.009    0.012    3.164    3.166
 ls_scf_post                          1  4.0    0.002    0.016    3.071    3.090
 ls_scf_store_result                  1  5.0    0.000    0.000    2.867    2.911
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.395    2.726
 dbcsr_merge_single_wm              555 10.7    0.456    0.591    2.386    2.717
 make_images_pack                   222  9.7    2.207    2.620    2.209    2.621
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.014    2.325    2.562
 dbcsr_sort_data                    658 11.4    2.187    2.468    2.187    2.468
 dbcsr_matrix_vector_mult_local     304 10.0    2.071    2.457    2.073    2.458
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.303    2.385
 buffer_matrices_ensure_size        222  8.7    1.744    2.026    1.744    2.026
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.771    1.772
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.761    1.762
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.761    1.762
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.140000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1131.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               2.172625E+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    0.088    0.166   90.636   90.641
 qs_energies                          1  2.0    0.000    0.001   89.681   89.685
 ls_scf                               1  3.0    0.000    0.001   88.306   88.310
 dbcsr_multiply_generic             111  6.7    0.018    0.025   74.108   74.420
 multiply_cannon                    111  7.7    0.028    0.045   52.474   57.326
 ls_scf_main                          1  4.0    0.003    0.036   54.290   54.294
 multiply_cannon_loop               111  8.7    0.136    0.146   49.679   53.083
 density_matrix_trs4                  2  5.0    0.003    0.004   48.574   48.789
 ls_scf_init_scf                      1  4.0    0.001    0.005   30.281   30.283
 mp_waitall_1                      9105 10.9   20.236   29.142   20.236   29.142
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.903   28.989
 multiply_cannon_multrec           1332  9.7   13.381   17.050   22.786   27.588
 matrix_sqrt_Newton_Schulz            2  6.5    0.002    0.006   26.477   26.523
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.071   20.235
 make_m2s                           222  7.7    0.007    0.009   15.072   15.613
 make_images                        222  8.7    1.370    1.695   15.041   15.583
 dbcsr_mm_accdrv_process           4041 10.4    0.344    0.512    8.997   10.579
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.515   10.048    8.515   10.048
 make_images_data                   222  9.7    0.004    0.006    8.690    9.554
 hybrid_alltoall_any                227 10.6    0.544    2.565    7.996    9.488
 mp_sum_l                           887  5.1    5.094    8.137    5.094    8.137
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.207    7.668
 mp_irecv_dv                       3311 11.0    3.186    7.609    3.186    7.609
 calculate_norms                   2376  9.8    6.070    6.721    6.070    6.721
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.847    6.598
 multiply_cannon_sync_h2d          1332  9.7    4.918    6.322    4.918    6.322
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.964    5.172
 arnoldi_extremal                     4  6.8    0.000    0.003    4.674    4.739
 arnoldi_normal_ev                    4  7.8    0.001    0.006    4.673    4.735
 build_subspace                      16  8.4    0.015    0.021    4.361    4.365
 ls_scf_post                          1  4.0    0.000    0.001    3.734    3.739
 ls_scf_store_result                  1  5.0    0.000    0.000    3.404    3.506
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.130    3.356
 dbcsr_matrix_vector_mult_local     304 10.0    2.735    3.218    2.737    3.220
 mp_allgather_i34                   111  8.7    0.783    3.007    0.783    3.007
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.601    2.693
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.125    2.485
 dbcsr_data_new                    4174 10.1    2.113    2.399    2.113    2.399
 make_images_pack                   222  9.7    1.821    2.140    1.823    2.142
 dbcsr_sort_data                    436 11.2    1.839    2.092    1.839    2.092
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.922    1.925
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.910    1.912
 qs_ks_build_kohn_sham_matrix         3  8.3    0.018    0.058    1.910    1.912
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.641000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1779.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               2.887340E+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    0.058    0.096   92.381   92.383
 qs_energies                          1  2.0    0.000    0.001   91.659   91.664
 ls_scf                               1  3.0    0.000    0.001   90.119   90.127
 dbcsr_multiply_generic             111  6.7    0.017    0.021   74.684   75.055
 multiply_cannon                    111  7.7    0.035    0.145   51.683   56.342
 ls_scf_main                          1  4.0    0.000    0.002   56.163   56.167
 multiply_cannon_loop               111  8.7    0.117    0.131   48.973   52.585
 density_matrix_trs4                  2  5.0    0.002    0.004   50.214   50.350
 mp_waitall_1                      7281 11.0   23.258   32.853   23.258   32.853
 ls_scf_init_scf                      1  4.0    0.000    0.001   30.312   30.315
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.124   29.199
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.778   26.797
 multiply_cannon_multrec            888  9.7   12.632   15.065   21.301   24.350
 multiply_cannon_metrocomm3         888  9.7    0.004    0.005   10.977   22.319
 make_m2s                           222  7.7    0.006    0.008   16.466   17.136
 make_images                        222  8.7    1.584    1.862   16.428   17.099
 make_images_data                   222  9.7    0.004    0.005    9.631   10.571
 hybrid_alltoall_any                227 10.6    0.642    2.959    9.037   10.255
 dbcsr_mm_accdrv_process           3754 10.4    0.292    0.495    8.207    9.460
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.772    8.965    7.772    8.965
 mp_sum_l                           887  5.1    4.851    7.995    4.851    7.995
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.548    7.352
 multiply_cannon_sync_h2d           888  9.7    6.018    7.320    6.018    7.320
 mp_irecv_dv                       2335 11.1    2.532    7.285    2.532    7.285
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.292    6.621
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.682    6.281
 arnoldi_extremal                     4  6.8    0.000    0.000    5.132    5.153
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.132    5.153
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.795    4.991
 calculate_norms                   1584  9.8    4.376    4.870    4.376    4.870
 build_subspace                      16  8.4    0.014    0.020    4.828    4.834
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.431    3.770
 mp_allgather_i34                   111  8.7    0.829    3.742    0.829    3.742
 ls_scf_post                          1  4.0    0.000    0.001    3.644    3.651
 dbcsr_matrix_vector_mult_local     304 10.0    3.013    3.586    3.015    3.588
 ls_scf_store_result                  1  5.0    0.000    0.000    3.388    3.469
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.840    2.940
 dbcsr_data_new                    4116  9.9    2.107    2.440    2.107    2.440
 make_images_sizes                  222  9.7    0.000    0.000    1.005    2.271
 mp_alltoall_i44                    222 10.7    1.004    2.271    1.004    2.271
 dbcsr_sort_data                    325 11.1    1.866    2.103    1.866    2.103
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.889    1.891
 make_images_pack                   222  9.7    1.626    1.876    1.629    1.878
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.871    1.873
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.871    1.873
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.383000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2247.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               3.322368E+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    0.068    0.158  100.610  100.610
 qs_energies                          1  2.0    0.011    0.045   99.498   99.532
 ls_scf                               1  3.0    0.000    0.001   97.796   97.801
 dbcsr_multiply_generic             111  6.7    0.018    0.023   81.385   81.670
 multiply_cannon                    111  7.7    0.052    0.183   54.647   59.198
 ls_scf_main                          1  4.0    0.001    0.014   58.854   58.855
 density_matrix_trs4                  2  5.0    0.003    0.015   52.682   52.833
 multiply_cannon_loop               111  8.7    0.153    0.168   49.579   52.090
 ls_scf_init_scf                      1  4.0    0.000    0.002   35.680   35.682
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   34.479   34.541
 mp_waitall_1                      6369 11.0   23.116   32.089   23.116   32.089
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   32.004   32.021
 multiply_cannon_multrec           1332  9.7   14.157   16.859   22.168   25.005
 make_m2s                           222  7.7    0.007    0.008   21.126   22.521
 make_images                        222  8.7    3.133    3.595   21.076   22.473
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.653   18.506
 make_images_data                   222  9.7    0.004    0.005   11.799   13.493
 hybrid_alltoall_any                227 10.6    0.796    3.746   11.135   13.115
 dbcsr_mm_accdrv_process           3641 10.4    0.278    0.472    7.651    9.172
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.212    8.678    7.212    8.678
 mp_sum_l                           887  5.1    4.035    7.513    4.035    7.513
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.074    6.164
 mp_irecv_dv                       3229 10.9    2.049    6.092    2.049    6.092
 multiply_cannon_sync_h2d          1332  9.7    5.423    6.033    5.423    6.033
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.063    5.866
 arnoldi_extremal                     4  6.8    0.000    0.000    5.335    5.350
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.335    5.350
 build_subspace                      16  8.4    0.014    0.021    4.992    5.001
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.486    4.836
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.569    4.767
 mp_allgather_i34                   111  8.7    2.183    4.558    2.183    4.558
 calculate_norms                   2376  9.8    4.191    4.450    4.191    4.450
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.617    3.942
 compute_matrix_preconditioner        1  6.0    0.001    0.002    3.724    3.734
 dbcsr_matrix_vector_mult_local     304 10.0    3.181    3.682    3.183    3.684
 dbcsr_sort_data                    658 11.4    3.099    3.356    3.099    3.356
 ls_scf_post                          1  4.0    0.000    0.001    3.262    3.268
 acc_transpose_blocks              1332  9.7    0.008    0.009    2.741    3.255
 acc_transpose_blocks_kernels      1332 10.7    0.018    0.019    2.630    3.145
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.853    3.139
 dbcsr_merge_single_wm              555 10.7    0.541    0.645    2.845    3.130
 jit_kernel_transpose                 1 13.0    2.613    3.127    2.613    3.127
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.032    3.110
 ls_scf_store_result                  1  5.0    0.000    0.000    2.991    3.065
 dbcsr_data_release               10477 10.7    1.572    2.437    1.572    2.437
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=100.610000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2724.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               4.761866E+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    0.085    0.090   92.194   92.195
 qs_energies                          1  2.0    0.000    0.000   91.150   91.155
 ls_scf                               1  3.0    0.000    0.000   89.133   89.137
 dbcsr_multiply_generic             111  6.7    0.018    0.019   70.653   70.808
 ls_scf_main                          1  4.0    0.000    0.000   56.249   56.249
 multiply_cannon                    111  7.7    0.074    0.131   52.565   55.773
 multiply_cannon_loop               111  8.7    0.088    0.094   50.018   50.980
 density_matrix_trs4                  2  5.0    0.002    0.003   49.259   49.340
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.458   29.460
 mp_waitall_1                      5436 11.0   24.211   28.543   24.211   28.543
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.216   28.244
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.123   26.136
 multiply_cannon_multrec            444  9.7   13.727   16.453   20.900   22.144
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.475   15.406
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    6.420   14.823
 make_m2s                           222  7.7    0.005    0.005   13.376   14.301
 make_images                        222  8.7    2.041    2.487   13.308   14.231
 make_images_data                   222  9.7    0.003    0.004    8.134    9.652
 hybrid_alltoall_any                227 10.6    0.802    3.809    8.073    9.458
 dbcsr_mm_accdrv_process           3003 10.4    0.351    0.406    6.871    8.000
 multiply_cannon_sync_h2d           444  9.7    6.757    7.829    6.757    7.829
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.509    7.597    6.509    7.597
 arnoldi_extremal                     4  6.8    0.000    0.000    5.846    5.862
 arnoldi_normal_ev                    4  7.8    0.001    0.004    5.846    5.861
 build_subspace                      16  8.4    0.015    0.020    5.454    5.467
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.452    4.648
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.187    4.377
 mp_sum_l                           887  5.1    2.710    4.258    2.710    4.258
 dbcsr_matrix_vector_mult_local     304 10.0    3.687    4.172    3.689    4.174
 calculate_norms                    792  9.8    3.632    3.732    3.632    3.732
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.541    3.621
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.499    3.616
 mp_irecv_dv                       1241 11.2    1.483    3.568    1.483    3.568
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.919    3.532
 mp_allgather_i34                   111  8.7    1.123    3.481    1.123    3.481
 ls_scf_post                          1  4.0    0.000    0.000    3.426    3.431
 make_images_sizes                  222  9.7    0.000    0.000    0.856    3.285
 mp_alltoall_i44                    222 10.7    0.855    3.285    0.855    3.285
 ls_scf_store_result                  1  5.0    0.000    0.000    3.221    3.252
 dbcsr_data_new                    4608  9.7    1.790    2.291    1.790    2.291
 dbcsr_finalize                     304  7.8    0.062    0.076    2.198    2.286
 dbcsr_merge_all                    275  8.9    0.481    0.530    2.056    2.122
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.034    2.034
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.002    2.002
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.002    2.002
 qs_energies_init_hamiltonians        1  3.0    0.001    0.002    2.001    2.001
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.195000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3757.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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               8.881099E+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    0.075    0.093  108.088  108.089
 qs_energies                          1  2.0    0.000    0.000  106.539  106.547
 ls_scf                               1  3.0    0.000    0.000  103.612  103.620
 dbcsr_multiply_generic             111  6.7    0.024    0.028   77.448   77.599
 ls_scf_main                          1  4.0    0.000    0.000   63.624   63.624
 density_matrix_trs4                  2  5.0    0.002    0.003   54.678   54.734
 multiply_cannon                    111  7.7    0.175    0.285   51.268   53.721
 multiply_cannon_loop               111  8.7    0.096    0.098   48.161   48.703
 ls_scf_init_scf                      1  4.0    0.000    0.000   36.205   36.206
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   34.702   34.726
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   32.017   32.029
 mp_waitall_1                      4527 11.1   22.094   25.579   22.094   25.579
 make_m2s                           222  7.7    0.005    0.005   22.586   23.802
 make_images                        222  8.7    3.573    3.865   22.478   23.694
 multiply_cannon_multrec            444  9.7   17.840   18.427   22.543   23.072
 hybrid_alltoall_any                227 10.6    1.657    3.640   12.762   15.642
 make_images_data                   222  9.7    0.003    0.004   12.997   15.215
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.516   13.098
 multiply_cannon_sync_h2d           444  9.7    8.798    8.858    8.798    8.858
 arnoldi_extremal                     4  6.8    0.000    0.000    7.342    7.362
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.342    7.362
 build_subspace                      16  8.4    0.026    0.036    6.794    6.806
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.449    5.598
 dbcsr_matrix_vector_mult_local     304 10.0    5.027    5.340    5.030    5.343
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.086    5.178
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.840    5.096
 dbcsr_mm_accdrv_process           1814 10.4    0.290    0.361    4.522    4.658
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.186    4.320    4.186    4.320
 mp_allgather_i34                   111  8.7    1.225    3.945    1.225    3.945
 ls_scf_post                          1  4.0    0.000    0.000    3.783    3.791
 make_images_sizes                  222  9.7    0.000    0.000    1.461    3.585
 mp_alltoall_i44                    222 10.7    1.461    3.585    1.461    3.585
 ls_scf_store_result                  1  5.0    0.000    0.000    3.505    3.541
 compute_matrix_preconditioner        1  6.0    0.002    0.002    3.421    3.426
 calculate_norms                    792  9.8    3.226    3.272    3.226    3.272
 dbcsr_finalize                     304  7.8    0.082    0.089    3.070    3.164
 acc_transpose_blocks               444  9.7    0.003    0.003    2.604    2.949
 dbcsr_merge_all                    275  8.9    0.883    0.914    2.856    2.941
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.896    2.896
 acc_transpose_blocks_kernels       444 10.7    0.006    0.006    2.524    2.868
 dbcsr_complete_redistribute          5  7.6    1.442    1.485    2.747    2.865
 jit_kernel_transpose                 1 13.0    2.518    2.862    2.518    2.862
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.393    2.520
 dbcsr_sort_data                    325 11.1    2.438    2.497    2.438    2.497
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.402    2.404
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.336    2.338
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.336    2.338
 dbcsr_new_transposed                 4  7.5    0.242    0.253    2.273    2.286
 dbcsr_data_new                    6591  9.6    1.827    2.278    1.827    2.278
 dbcsr_frobenius_norm                74  6.6    2.059    2.137    2.198    2.232
 dbcsr_add_d                        103  6.2    0.000    0.000    2.123    2.199
 dbcsr_add_anytype                  103  7.2    0.859    0.890    2.123    2.199
 dbcsr_data_release               12724 10.6    1.977    2.188    1.977    2.188
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=108.089000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6987.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/5080151e8b1ac516ab82332683adfb2cbf2d479f_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             588.701696E+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                4804984.
 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    0.041    0.209  231.230  231.232
 qs_mol_dyn_low                       1  2.0    0.004    0.045  229.569  229.590
 qs_forces                            5  3.8    0.005    0.008  229.378  229.380
 qs_energies                          5  4.8    0.012    0.097  226.315  226.365
 scf_env_do_scf                       5  5.8    0.002    0.040  210.949  210.952
 scf_env_do_scf_inner_loop          105  6.6    0.002    0.006  183.902  183.904
 qs_scf_new_mos                     105  7.6    0.000    0.001  143.152  143.348
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  143.152  143.348
 dbcsr_multiply_generic            1445 12.2    0.123    0.134  134.210  134.678
 ot_scf_mini                        105  9.6    0.003    0.005  133.230  133.399
 multiply_cannon                   1445 13.2    0.276    0.288  114.726  116.848
 multiply_cannon_loop              1445 14.2    2.851    2.993  112.967  114.139
 velocity_verlet                      4  3.0    0.002    0.020  106.670  106.671
 ot_mini                            105 10.6    0.001    0.002   60.580   60.719
 multiply_cannon_multrec          69360 15.2   29.594   34.370   39.774   45.031
 qs_ot_get_p                        112 10.4    0.001    0.002   42.442   42.725
 mp_waitall_1                    488190 16.1   35.266   41.800   35.266   41.800
 qs_ot_get_derivative                55 11.6    0.001    0.001   38.770   38.930
 multiply_cannon_sync_h2d         69360 15.2   29.070   32.909   29.070   32.909
 multiply_cannon_metrocomm3       69360 15.2    0.200    0.215   25.939   32.317
 qs_ot_p2m_diag                      40 11.0    0.020    0.032   31.364   31.461
 rebuild_ks_matrix                  110  8.4    0.000    0.000   29.241   29.415
 qs_ks_build_kohn_sham_matrix       110  9.4    0.012    0.016   29.240   29.415
 cp_dbcsr_syevd                      40 12.0    0.002    0.002   28.232   28.233
 init_scf_loop                        7  6.6    0.000    0.004   27.016   27.018
 qs_ks_update_qs_env                112  7.6    0.001    0.001   26.794   26.951
 apply_preconditioner_dbcsr          62 12.6    0.000    0.001   23.109   23.389
 apply_single                        62 13.6    0.000    0.000   23.109   23.389
 cp_fm_syevd                         40 13.0    0.000    0.000   22.999   23.150
 prepare_preconditioner               7  7.6    0.000    0.000   22.100   22.135
 make_preconditioner                  7  8.6    0.000    0.002   22.100   22.135
 ot_new_cg_direction                 55 11.6    0.001    0.002   21.089   21.090
 cp_fm_redistribute_end              40 14.0    9.122   18.199    9.127   18.200
 cp_fm_syevd_base                    40 14.0    9.065   18.144    9.065   18.144
 qs_rho_update_rho_low              110  7.6    0.001    0.002   17.352   17.705
 calculate_rho_elec                 110  8.6    0.030    0.032   17.352   17.705
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.999   15.209
 make_full_inverse_cholesky           7  9.6    0.000    0.001   14.784   14.852
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   13.916   14.026
 mp_sum_l                          4764 12.2   12.571   13.293   12.571   13.293
 init_scf_run                         5  5.8    0.000    0.001   12.490   12.491
 scf_env_initial_rho_setup            5  6.8    0.002    0.005   12.490   12.491
 density_rs2pw                      110  9.6    0.005    0.007   11.636   12.236
 pw_transfer                       1645 12.4    0.080    0.102   11.932   12.196
 calculate_dm_sparse                110  9.5    0.000    0.001   11.871   12.079
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.015   11.793   12.060
 dbcsr_mm_accdrv_process         154766 15.8    6.223    6.387   10.048   10.879
 fft_wrap_pw1pw2_240                915 15.0    1.142    1.237   10.362   10.585
 qs_vxc_create                      110 10.4    0.002    0.005   10.515   10.565
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.439   10.509
 cp_fm_cholesky_invert                7 10.6   10.204   10.211   10.204   10.211
 check_diag                          80 13.5    8.595    8.888    9.612    9.763
 transfer_rs2pw                     445 10.6    0.007    0.008    8.300    8.927
 fft3d_pb                           915 16.0    2.393    2.679    8.569    8.876
 sum_up_and_integrate                60 10.3    0.028    0.033    8.696    8.711
 integrate_v_rspace                  60 11.3    0.002    0.002    8.668    8.684
 acc_transpose_blocks             69360 15.2    0.368    0.387    7.560    8.042
 xc_rho_set_and_dset_create         110 12.4    0.077    0.098    7.394    7.658
 calculate_first_density_matrix       1  7.0    0.001    0.011    7.620    7.638
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.001    7.576    7.592
 make_m2s                          2890 13.2    0.079    0.087    6.502    7.120
 xc_vxc_pw_create                    60 11.3    0.039    0.050    7.036    7.086
 make_full_single_inverse             7  9.6    0.001    0.004    7.026    7.062
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    6.990    7.039
 make_images                       2890 14.2    0.239    0.259    6.396    7.014
 multiply_cannon_metrocomm1       69360 15.2    0.097    0.103    4.658    7.006
 xc_pw_derive                       510 13.4    0.006    0.007    6.263    6.349
 mp_alltoall_z22v                  2340 17.7    5.610    5.872    5.610    5.872
 mp_waitany                        7680 13.5    4.576    5.464    4.576    5.464
 acc_transpose_blocks_kernels     69360 16.2    0.849    0.888    4.769    5.114
 potential_pw2rs                     60 12.3    0.003    0.003    4.902    4.937
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=231.232000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=561.000000, yerr=2.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 5080151e8b1ac516ab82332683adfb2cbf2d479f
Summary: empty
Status: OK