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


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################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
#              HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
#              PLUMED 2.9.0, SPGLIB 2.3.1, LIBGRPP 20231215,
#              SPFFT 1.0.6, SPLA 1.5.5
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 28.03.2024
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="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; \
   rm -rf build; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-hdf5 --with-libvdwxc --with-pexsi --with-plumed --with-sirius=no --with-spfft --with-spla; \
   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_DEEPMD     := 2.2.7
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
#USE_SIRIUS     := 7.5.2
USE_SPFFT      := 1.0.6
USE_SPGLIB     := 2.3.1
USE_SPLA       := 1.5.5
# Only needed for SIRIUS
#LIBVDWXC_VER   := 0.4.0
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

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_DEEPMD),)
   USE_DEEPMD       := $(strip $(USE_DEEPMD))
   DEEPMD_INC       := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/include
   DEEPMD_LIB       := $(INSTALL_PATH)/libdeepmd_c-$(USE_DEEPMD)/lib
   CFLAGS         += -I$(DEEPMD_INC)
   DFLAGS         += -D__DEEPMD
   LIBS           += $(DEEPMD_LIB)/libdeepmd.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_c.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_cc.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_dyn_cudart.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_op.so
   LIBS           += $(DEEPMD_LIB)/libdeepmd_op_cuda.so
   LIBS           += $(DEEPMD_LIB)/libtensorflow_cc.so.2
   LIBS           += $(DEEPMD_LIB)/libtensorflow_framework.so.2
endif

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

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

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

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

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

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

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

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

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

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

ifneq ($(USE_HDF5),)
   USE_HDF5       := $(strip $(USE_HDF5))
   HDF5_INC       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/include
   HDF5_LIB       := $(INSTALL_PATH)/hdf5-$(USE_HDF5)/lib
   CFLAGS         += -I$(HDF5_INC)
   DFLAGS         += -D__HDF5
   LIBS           += $(HDF5_LIB)/libhdf5_fortran.a
   LIBS           += $(HDF5_LIB)/libhdf5_f90cstub.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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/01
 job id: 53100668
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/02
 job id: 53100669
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/03
 job id: 53100670
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/04
 job id: 53100671
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/05
 job id: 53100672
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/06
 job id: 53100673
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/07
 job id: 53100674
 --- 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] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/08
 job id: 53100675
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/09
 job id: 53100676
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/10
 job id: 53100678
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/11
 job id: 53100680
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/12
 job id: 53100683
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/13
 job id: 53100686
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/14
 job id: 53100689
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/15
 job id: 53100693
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/16
 job id: 53100696
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/17
 job id: 53100697
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/18
 job id: 53100698
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/19
 job id: 53100699
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/20
 job id: 53100700
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/21
 job id: 53100702
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/22
 job id: 53100703
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/23
 job id: 53100706
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/24
 job id: 53100707
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/25
 job id: 53100708
 --- 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] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/26
 job id: 53100709
 --- 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] = 20
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/27
 job id: 53100710
 --- 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/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/01/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               15                 172669.
 MP_Allreduce          424                      8.
 MP_Sync                 3
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.035  128.388  128.388
 farming_run                          1  2.0  127.824  127.827  128.354  128.357
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.540305E+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                 822089.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1131389.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.005    0.025  110.353  110.353
 qs_energies                          1  2.0    0.001    0.001  110.135  110.137
 mp2_main                             1  3.0    0.000    0.000  108.338  108.340
 mp2_gpw_main                         1  4.0    0.029    0.037  107.442  107.444
 mp2_ri_gpw_compute_in                1  5.0    0.174    0.178   88.276   88.761
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.005   57.161   57.647
 mp2_eri_3c_integrate_gpw           272  7.0    0.150    0.164   43.594   48.849
 get_2c_integrals                     1  6.0    0.008    0.009   30.684   30.940
 integrate_v_rspace                 273  8.0    0.439    0.458   25.513   30.141
 fft_wrap_pw1pw2                   5465 10.4    0.067    0.072   28.060   28.707
 grid_integrate_task_list           273  9.0   20.759   26.319   20.759   26.319
 fft_wrap_pw1pw2_100               2178 11.4    1.315    1.454   25.508   26.161
 compute_2c_integrals                 1  7.0    0.002    0.002   21.365   21.366
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.004   20.847   21.098
 mp2_eri_2c_integrate_gpw             1  9.0    2.388    2.424   20.845   21.095
 rpa_ri_compute_en                    1  5.0    0.020    0.039   19.045   19.316
 fft3d_s                           5443 12.4   16.862   17.553   16.883   17.574
 ao_to_mo_and_store_B_mult_1        272  7.0   10.775   15.307   10.775   15.307
 calculate_wavefunction             272  8.0    5.275    5.444   12.752   13.660
 calc_potential_gpw                 544  9.5    0.004    0.004   10.907   11.739
 rpa_num_int                          1  6.0    0.002    0.031   10.566   10.566
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    9.818   10.508
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.459   10.491
 potential_pw2rs                    545 10.0    0.107    0.108    8.450   10.239
 cp_fm_cholesky_decompose            12  8.2    9.471    9.727    9.471    9.727
 calc_mat_Q                           8  8.0    0.000    0.000    9.448    9.542
 contract_S_to_Q                      8  9.0    0.000    0.000    8.873    8.960
 cholesky_decomp                      1  7.0    0.000    0.000    8.508    8.765
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.494    8.625
 parallel_gemm_fm_cosma              14 10.1    8.494    8.625    8.494    8.625
 collocate_single_gaussian          272 10.0    0.039    0.042    7.831    8.549
 create_integ_mat                     1  6.0    0.024    0.028    7.887    7.887
 array2fm                             1  7.0    0.000    0.000    6.816    7.338
 pw_poisson_solve                   545 10.5    0.010    0.011    4.678    4.954
 pw_scatter_s                      2720 12.7    4.489    4.906    4.489    4.906
 pw_gather_s                       2722 12.2    3.914    4.870    3.914    4.870
 pw_poisson_set                     548 11.5    0.019    0.019    3.370    3.609
 array2fm_buffer_send                 1  8.0    2.987    3.182    2.987    3.182
 pw_copy                           4911 11.6    2.623    2.796    2.623    2.796
 ao_to_mo_and_store_B_E_Ex_1        272  7.0    1.082    1.235    2.026    2.228
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=107.440920, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2810.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 200775.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.036  426.302  426.303
 farming_run                          1  2.0  425.537  425.547  426.265  426.267
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827128576       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788821       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.270456E+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                 713945.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              757                 480173.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77               13118677.
 MP_SendRecv          2876                2171443.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.032  222.468  222.468
 qs_energies                          1  2.0    0.011    0.029  222.217  222.224
 scf_env_do_scf                       1  3.0    0.000    0.000  114.247  114.247
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.332  113.341
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.331  113.339
 qs_ks_build_kohn_sham_matrix         4  7.0    0.054    0.062  113.331  113.339
 hfx_ks_matrix                        4  8.0    0.001    0.001  112.982  112.985
 integrate_four_center                4  9.0    0.153    0.466  112.981  112.985
 mp2_main                             1  3.0    0.000    0.000  107.668  107.685
 mp2_gpw_main                         1  4.0    0.054    0.085  106.810  106.819
 integrate_four_center_main           4 10.0    0.119    0.557  101.984  104.818
 integrate_four_center_bin          264 11.0  101.865  104.721  101.865  104.721
 init_scf_loop                        1  4.0    0.000    0.000   96.510   96.510
 mp2_ri_gpw_compute_in                1  5.0    0.065    0.068   79.901   81.068
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   56.797   57.956
 mp2_eri_3c_integrate_gpw            91  7.0    0.147    0.164   44.694   49.642
 integrate_v_rspace                  95  8.0    0.397    0.560   28.353   33.148
 fft_wrap_pw1pw2                   1868 10.4    0.029    0.034   30.451   31.236
 mp2_ri_gpw_compute_en                1  5.0    0.054    0.062   26.749   28.981
 fft_wrap_pw1pw2_100                730 11.4    0.633    0.750   28.155   28.939
 grid_integrate_task_list            95  9.0   23.654   28.637   23.654   28.637
 ao_to_mo_and_store_B_mult_1         91  7.0   10.427   27.370   10.427   27.370
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.845    1.902   24.941   24.951
 get_2c_integrals                     1  6.0    0.000    0.000   23.014   23.045
 compute_2c_integrals                 1  7.0    0.002    0.003   22.182   22.196
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.002   21.784   22.028
 mp2_eri_2c_integrate_gpw             1  9.0    1.734    1.851   21.783   22.028
 fft3d_s                           1823 12.4   19.195   19.977   19.209   19.990
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   17.735   17.735
 calc_potential_gpw                 182  9.5    0.002    0.002   12.481   13.423
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001   10.798   11.385
 calculate_wavefunction              91  8.0    1.981    2.025   10.003   10.742
 potential_pw2rs                    186 10.0    0.033    0.035    9.024   10.594
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.556    0.575    8.723    9.426
 collocate_single_gaussian           91 10.0    0.017    0.022    8.267    9.222
 local_gemm                         172  8.0    8.167    8.858    8.167    8.858
 mp2_ri_gpw_compute_en_comm          22  7.0    0.505    0.531    7.983    8.323
 mp_sync                             37 10.5    2.992    7.736    2.992    7.736
 integrate_four_center_load           4 10.0    0.000    0.000    6.745    6.749
 hfx_load_balance                     1 11.0    0.000    0.000    6.745    6.749
 mp2_ri_gpw_compute_en_ener         172  7.0    6.344    6.424    6.344    6.424
 pw_poisson_solve                   186 10.4    0.005    0.006    5.657    6.397
 mp_sendrecv_dm3                   2068  8.0    6.004    6.370    6.004    6.370
 pw_gather_s                        912 12.2    4.765    5.466    4.765    5.466
 pw_poisson_set                     189 11.4    0.009    0.011    4.186    4.881
 pw_scatter_s                       910 12.7    4.116    4.825    4.116    4.825
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=106.805516, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1522.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             445.521920E+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             3690                  72628.
 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    0.011    0.026   56.178   56.180
 qs_mol_dyn_low                       1  2.0    0.016    0.107   55.779   55.787
 qs_forces                           11  3.9    0.039    0.060   55.265   55.277
 qs_energies                         11  4.9    0.006    0.022   53.724   53.780
 scf_env_do_scf                      11  5.9    0.000    0.001   47.088   47.088
 scf_env_do_scf_inner_loop          108  6.5    0.006    0.021   45.143   45.144
 qs_scf_new_mos                     108  7.5    0.000    0.001   35.015   35.333
 qs_scf_loop_do_ot                  108  8.5    0.000    0.000   35.015   35.333
 dbcsr_multiply_generic            2286 12.5    0.094    0.097   34.795   35.258
 ot_scf_mini                        108  9.5    0.002    0.002   33.326   33.552
 multiply_cannon                   2286 13.5    0.181    0.199   26.725   28.034
 multiply_cannon_loop              2286 14.5    1.822    1.946   26.063   27.406
 velocity_verlet                     10  3.0    0.002    0.008   26.621   26.626
 ot_mini                            108 10.5    0.001    0.001   20.173   20.412
 qs_ot_get_derivative               108 11.5    0.001    0.001   17.153   17.389
 mp_waitall_1                    245248 16.5    8.951   15.063    8.951   15.063
 multiply_cannon_metrocomm3       54864 15.5    0.072    0.078    6.310   13.028
 multiply_cannon_multrec          54864 15.5    3.619    5.627    7.712   11.047
 qs_ot_get_p                        119 10.4    0.001    0.001    8.336    8.674
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.956    8.116
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.012    7.955    8.116
 mp_sum_l                          7287 12.8    6.058    7.658    6.058    7.658
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.010    7.145
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.839    6.322
 multiply_cannon_sync_h2d         54864 15.5    5.102    6.139    5.102    6.139
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    5.700    5.845
 dbcsr_mm_accdrv_process          76910 16.1    1.840    2.906    4.007    5.715
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.370    5.437
 init_scf_run                        11  5.9    0.000    0.001    5.357    5.357
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.357    5.357
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.544    4.544
 sum_up_and_integrate               119 10.3    0.001    0.002    4.449    4.456
 integrate_v_rspace                 119 11.3    0.002    0.003    4.438    4.447
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.326    4.326
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.177    4.315
 calculate_rho_elec                 119  8.7    0.011    0.016    4.177    4.314
 cp_fm_redistribute_end              50 14.0    2.207    4.301    2.213    4.304
 cp_fm_diag_elpa_base                50 14.0    2.085    4.201    2.089    4.206
 calculate_first_density_matrix       1  7.0    0.002    0.017    3.450    3.455
 calculate_dm_sparse                119  9.5    0.000    0.000    3.080    3.246
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.926    3.105
 apply_single                       119 13.6    0.000    0.000    2.925    3.105
 multiply_cannon_metrocomm1       54864 15.5    0.057    0.063    1.947    2.987
 jit_kernel_multiply                 13 15.8    2.102    2.779    2.102    2.779
 acc_transpose_blocks             54864 15.5    0.224    0.249    2.234    2.769
 ot_diis_step                       108 11.5    0.006    0.006    2.710    2.710
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.605    2.665
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.331    2.345
 density_rs2pw                      119  9.7    0.003    0.004    2.188    2.276
 grid_integrate_task_list           119 12.3    2.011    2.106    2.011    2.106
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.048    2.098
 mp_sum_d                          4139 12.0    1.398    1.999    1.398    1.999
 init_scf_loop                       11  6.9    0.000    0.001    1.926    1.927
 wfi_extrapolate                     11  7.9    0.001    0.001    1.838    1.838
 potential_pw2rs                    119 12.3    0.004    0.004    1.821    1.835
 make_m2s                          4572 13.5    0.053    0.055    1.700    1.752
 fft_wrap_pw1pw2                   1201 11.6    0.011    0.013    1.607    1.682
 make_images                       4572 14.5    0.133    0.139    1.618    1.669
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.558    1.594
 transfer_rs2pw                     487 10.6    0.006    0.007    1.460    1.581
 mp_alltoall_d11v                  2130 13.8    1.354    1.573    1.354    1.573
 mp_waitany                       12084 13.8    1.320    1.475    1.320    1.475
 fft3d_ps                          1201 13.6    0.361    0.461    1.382    1.453
 acc_transpose_blocks_sync       164592 16.5    1.205    1.449    1.205    1.449
 grid_collocate_task_list           119  9.7    1.352    1.425    1.352    1.425
 transfer_pw2rs                     487 13.2    0.005    0.006    1.359    1.371
 fft_wrap_pw1pw2_140                487 12.2    0.049    0.055    1.251    1.326
 make_basis_sm                       11  9.8    0.000    0.000    1.264    1.269
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.202    1.251
 parallel_gemm_fm_cosma              81 10.0    1.202    1.251    1.202    1.251
 dbcsr_dot_sd                      1205 11.9    0.047    0.058    0.755    1.154
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=56.180000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=424.727273, yerr=0.862439
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             485.625856E+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             3679                  72937.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060                1108327.
 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    0.006    0.027   38.670   38.670
 qs_mol_dyn_low                       1  2.0    0.003    0.003   38.488   38.496
 qs_forces                           11  3.9    0.004    0.007   38.422   38.423
 qs_energies                         11  4.9    0.001    0.002   36.764   36.770
 scf_env_do_scf                      11  5.9    0.000    0.001   31.550   31.551
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   29.253   29.253
 dbcsr_multiply_generic            2286 12.5    0.102    0.104   22.180   22.526
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.638   20.866
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   20.638   20.865
 ot_scf_mini                        108  9.5    0.002    0.003   19.729   19.892
 multiply_cannon                   2286 13.5    0.208    0.216   17.017   18.463
 velocity_verlet                     10  3.0    0.001    0.002   18.079   18.080
 multiply_cannon_loop              2286 14.5    1.186    1.244   15.867   17.477
 ot_mini                            108 10.5    0.001    0.001   12.232   12.463
 mp_waitall_1                    200699 16.5    5.605   10.846    5.605   10.846
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.878   10.043
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.075    4.071    9.623
 multiply_cannon_multrec          27432 15.5    1.815    4.109    6.166    9.067
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.734    6.882
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.733    6.882
 dbcsr_mm_accdrv_process          47894 16.0    3.495    5.720    4.272    6.406
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.927    6.062
 qs_ot_get_p                        119 10.4    0.001    0.001    4.652    4.883
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.714    4.655
 mp_sum_l                          7287 12.8    2.111    4.108    2.111    4.108
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.090    4.079
 apply_single                       119 13.6    0.000    0.000    3.090    4.079
 init_scf_run                        11  5.9    0.000    0.001    4.004    4.005
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    4.004    4.004
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.610    3.655
 calculate_rho_elec                 119  8.7    0.021    0.024    3.609    3.654
 sum_up_and_integrate               119 10.3    0.001    0.001    3.620    3.628
 integrate_v_rspace                 119 11.3    0.002    0.003    3.606    3.614
 qs_ot_p2m_diag                      50 11.0    0.008    0.012    2.951    2.968
 make_m2s                          4572 13.5    0.052    0.054    2.593    2.936
 make_images                       4572 14.5    0.206    0.244    2.504    2.849
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.555    2.556
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.524    2.528
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.324    2.408
 ot_diis_step                       108 11.5    0.011    0.011    2.304    2.304
 init_scf_loop                       11  6.9    0.003    0.013    2.271    2.272
 multiply_cannon_sync_h2d         27432 15.5    1.682    2.241    1.682    2.241
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.240    2.240
 calculate_dm_sparse                119  9.5    0.000    0.001    2.146    2.230
 cp_fm_redistribute_end              50 14.0    1.136    2.216    1.139    2.219
 cp_fm_diag_elpa_base                50 14.0    1.048    2.129    1.075    2.162
 acc_transpose_blocks             27432 15.5    0.116    0.122    1.668    2.010
 density_rs2pw                      119  9.7    0.003    0.004    1.902    1.977
 grid_integrate_task_list           119 12.3    1.834    1.933    1.834    1.933
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.910    1.912
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.715    1.756
 jit_kernel_multiply                  9 16.1    0.717    1.750    0.717    1.750
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.013    1.672    1.702
 make_images_data                  4572 15.5    0.048    0.054    1.226    1.545
 hybrid_alltoall_any               4725 16.4    0.054    0.115    1.091    1.469
 wfi_extrapolate                     11  7.9    0.001    0.001    1.422    1.422
 fft3d_ps                          1201 13.6    0.511    0.564    1.391    1.416
 potential_pw2rs                    119 12.3    0.006    0.006    1.375    1.382
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.356    1.368
 prepare_preconditioner              11  7.9    0.000    0.000    1.335    1.364
 make_preconditioner                 11  8.9    0.000    0.000    1.335    1.364
 fft_wrap_pw1pw2_140                487 12.2    0.048    0.050    1.322    1.353
 grid_collocate_task_list           119  9.7    1.289    1.343    1.289    1.343
 mp_alltoall_d11v                  2130 13.8    1.225    1.317    1.225    1.317
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.239    1.288
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.197    1.244
 transfer_rs2pw                     487 10.6    0.005    0.006    1.129    1.203
 mp_sum_d                          4139 12.0    0.579    1.064    0.579    1.064
 mp_allgather_i34                  2286 14.5    0.571    0.981    0.571    0.981
 acc_transpose_blocks_kernels     27432 16.5    0.188    0.276    0.712    0.937
 acc_transpose_blocks_sync        82296 16.5    0.814    0.935    0.814    0.935
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    0.928    0.930
 transfer_pw2rs                     487 13.2    0.004    0.005    0.903    0.910
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.862    0.875
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=38.670000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=460.909091, yerr=1.975051
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             515.760128E+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             3629                  73909.
 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    0.046    0.082   34.701   34.703
 qs_mol_dyn_low                       1  2.0    0.038    0.146   33.946   34.383
 qs_forces                           11  3.9    0.026    0.079   33.805   33.845
 qs_energies                         11  4.9    0.005    0.019   32.209   32.262
 scf_env_do_scf                      11  5.9    0.001    0.001   25.759   25.759
 scf_env_do_scf_inner_loop          108  6.5    0.012    0.043   23.415   23.415
 dbcsr_multiply_generic            2286 12.5    0.096    0.099   17.427   17.504
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.679   15.694
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.679   15.693
 velocity_verlet                     10  3.0    0.007    0.030   15.112   15.114
 ot_scf_mini                        108  9.5    0.002    0.003   14.915   14.933
 multiply_cannon                   2286 13.5    0.192    0.198   14.129   14.855
 multiply_cannon_loop              2286 14.5    0.861    0.885   13.339   14.079
 ot_mini                            108 10.5    0.001    0.001    9.168    9.188
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.661    7.680
 multiply_cannon_multrec          18288 15.5    1.876    2.859    7.109    7.484
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.039    6.083
 qs_ks_build_kohn_sham_matrix       119  9.3    0.023    0.070    6.038    6.083
 dbcsr_mm_accdrv_process          38222 16.0    5.055    5.900    5.141    5.966
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.326    5.370
 init_scf_run                        11  5.9    0.000    0.002    4.808    4.808
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.808    4.808
 mp_waitall_1                    158411 16.6    2.911    4.024    2.911    4.024
 calculate_first_density_matrix       1  7.0    0.000    0.002    3.577    3.579
 sum_up_and_integrate               119 10.3    0.001    0.002    3.546    3.551
 integrate_v_rspace                 119 11.3    0.003    0.004    3.532    3.541
 qs_ot_get_p                        119 10.4    0.001    0.001    3.494    3.522
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.954    3.501
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.276    3.302
 calculate_rho_elec                 119  8.7    0.031    0.032    3.275    3.301
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.049    1.628    2.561
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.971    2.376
 apply_single                       119 13.6    0.000    0.000    1.970    2.376
 qs_ot_p2m_diag                      50 11.0    0.012    0.012    2.347    2.353
 init_scf_loop                       11  6.9    0.004    0.017    2.325    2.325
 calculate_dm_sparse                119  9.5    0.000    0.001    2.059    2.067
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.048    2.049
 make_m2s                          4572 13.5    0.044    0.045    1.850    1.995
 grid_integrate_task_list           119 12.3    1.803    1.921    1.803    1.921
 make_images                       4572 14.5    0.192    0.204    1.764    1.909
 density_rs2pw                      119  9.7    0.003    0.004    1.809    1.906
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.897    1.901
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.789    1.800
 cp_fm_diag_elpa_base                50 14.0    1.765    1.777    1.787    1.798
 acc_transpose_blocks             18288 15.5    0.080    0.082    1.706    1.789
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.735    1.742
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.725    1.732
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.013    1.664    1.675
 prepare_preconditioner              11  7.9    0.000    0.000    1.535    1.552
 make_preconditioner                 11  8.9    0.001    0.005    1.535    1.552
 transfer_rs2pw                     487 10.6    0.005    0.005    1.311    1.535
 mp_sum_l                          7287 12.8    1.096    1.510    1.096    1.510
 ot_diis_step                       108 11.5    0.011    0.012    1.492    1.492
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.416    1.485
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.391    1.394
 qs_energies_init_hamiltonians       11  5.9    0.003    0.013    1.333    1.386
 fft3d_ps                          1201 13.6    0.535    0.554    1.349    1.360
 potential_pw2rs                    119 12.3    0.007    0.008    1.340    1.346
 grid_collocate_task_list           119  9.7    1.232    1.330    1.232    1.330
 fft_wrap_pw1pw2_140                487 12.2    0.061    0.064    1.310    1.322
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.284    1.286
 parallel_gemm_fm_cosma              81 10.0    1.284    1.286    1.284    1.286
 make_basis_sm                       11  9.8    0.000    0.000    1.258    1.262
 wfi_extrapolate                     11  7.9    0.004    0.016    1.173    1.173
 multiply_cannon_sync_h2d         18288 15.5    1.032    1.170    1.032    1.170
 mp_waitany                        9880 13.7    0.804    1.045    0.804    1.045
 transfer_rs2pw_140                 130 11.5    0.121    0.130    0.794    1.021
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.955    0.973
 qs_env_update_s_mstruct             11  6.9    0.000    0.002    0.842    0.965
 make_images_data                  4572 15.5    0.048    0.052    0.794    0.951
 acc_transpose_blocks_kernels     18288 16.5    0.217    0.224    0.867    0.925
 transfer_pw2rs                     487 13.2    0.004    0.004    0.866    0.870
 hybrid_alltoall_any               4725 16.4    0.058    0.117    0.692    0.866
 mp_alltoall_d11v                  2130 13.8    0.745    0.857    0.745    0.857
 multiply_cannon_metrocomm1       18288 15.5    0.030    0.031    0.476    0.845
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.783    0.786
 acc_transpose_blocks_sync        54864 16.5    0.738    0.783    0.738    0.783
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.670    0.745
 mp_alltoall_z22v                  1201 15.6    0.656    0.728    0.656    0.728
 jit_kernel_transpose                 5 15.6    0.650    0.707    0.650    0.707
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.703000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=490.545455, yerr=1.616035
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             554.041344E+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             3679                  72932.
 MP_Allreduce        10304                    342.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_comm_split          50
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.120    0.165   36.635   36.645
 qs_mol_dyn_low                       1  2.0    0.016    0.091   36.061   36.078
 qs_forces                           11  3.9    0.002    0.002   35.783   35.785
 qs_energies                         11  4.9    0.004    0.020   34.085   34.094
 scf_env_do_scf                      11  5.9    0.001    0.001   28.724   28.724
 scf_env_do_scf_inner_loop          108  6.5    0.010    0.035   25.780   25.780
 dbcsr_multiply_generic            2286 12.5    0.101    0.104   20.263   20.400
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.906   17.967
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.905   17.966
 velocity_verlet                     10  3.0    0.026    0.159   17.841   17.866
 multiply_cannon                   2286 13.5    0.216    0.224   16.571   16.957
 ot_scf_mini                        108  9.5    0.002    0.003   16.877   16.930
 multiply_cannon_loop              2286 14.5    1.547    1.646   15.634   16.126
 ot_mini                            108 10.5    0.001    0.001   10.483   10.553
 multiply_cannon_multrec          27432 15.5    2.460    3.140    9.318    9.593
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.618    8.674
 dbcsr_mm_accdrv_process          47916 15.9    5.990    7.480    6.758    8.077
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.259    6.316
 qs_ks_build_kohn_sham_matrix       119  9.3    0.014    0.028    6.259    6.315
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.544    5.596
 init_scf_run                        11  5.9    0.001    0.008    3.988    3.989
 scf_env_initial_rho_setup           11  6.9    0.006    0.007    3.988    3.988
 qs_ot_get_p                        119 10.4    0.002    0.002    3.577    3.657
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.186    3.630
 sum_up_and_integrate               119 10.3    0.001    0.001    3.405    3.412
 integrate_v_rspace                 119 11.3    0.002    0.003    3.394    3.401
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.252    3.299
 calculate_rho_elec                 119  8.7    0.040    0.047    3.252    3.299
 init_scf_loop                       11  6.9    0.023    0.039    2.924    2.924
 calculate_first_density_matrix       1  7.0    0.000    0.003    2.573    2.575
 acc_transpose_blocks             27432 15.5    0.119    0.123    2.452    2.549
 mp_waitall_1                    137007 16.6    1.828    2.445    1.828    2.445
 make_m2s                          4572 13.5    0.054    0.056    2.239    2.353
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.311    2.339
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.181    2.333
 apply_single                       119 13.6    0.000    0.000    2.181    2.333
 calculate_dm_sparse                119  9.5    0.000    0.000    2.272    2.326
 make_images                       4572 14.5    0.273    0.335    2.131    2.243
 qs_ot_p2m_diag                      50 11.0    0.015    0.022    2.158    2.168
 prepare_preconditioner              11  7.9    0.000    0.000    2.024    2.055
 make_preconditioner                 11  8.9    0.009    0.069    2.024    2.055
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.752    1.984
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.954    1.956
 grid_integrate_task_list           119 12.3    1.838    1.917    1.838    1.917
 jit_kernel_multiply                  9 15.6    0.700    1.869    0.700    1.869
 ot_diis_step                       108 11.5    0.012    0.012    1.826    1.826
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.781    1.797
 density_rs2pw                      119  9.7    0.003    0.004    1.690    1.795
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.760    1.760
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.013    1.681    1.711
 acc_transpose_blocks_sync        82296 16.5    1.465    1.569    1.465    1.569
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.526    1.527
 cp_fm_redistribute_end              50 14.0    0.765    1.505    0.768    1.506
 cp_fm_diag_elpa_base                50 14.0    0.712    1.437    0.736    1.479
 mp_sum_l                          7287 12.8    1.086    1.456    1.086    1.456
 fft_wrap_pw1pw2_140                487 12.2    0.071    0.073    1.389    1.422
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.374    1.387
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.042    0.837    1.387
 fft3d_ps                          1201 13.6    0.575    0.638    1.343    1.369
 grid_collocate_task_list           119  9.7    1.254    1.342    1.254    1.342
 wfi_extrapolate                     11  7.9    0.001    0.001    1.312    1.312
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.288    1.306
 potential_pw2rs                    119 12.3    0.008    0.009    1.199    1.202
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.086    1.088
 transfer_rs2pw                     487 10.6    0.005    0.005    0.915    1.025
 make_images_data                  4572 15.5    0.048    0.051    0.833    0.955
 hybrid_alltoall_any               4725 16.4    0.066    0.155    0.710    0.892
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.799    0.876
 acc_transpose_blocks_kernels     27432 16.5    0.272    0.278    0.837    0.866
 mp_alltoall_d11v                  2130 13.8    0.766    0.862    0.766    0.862
 dbcsr_complete_redistribute        329 12.2    0.108    0.126    0.650    0.810
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.803    0.809
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.645000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=527.090909, yerr=2.678349
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             621.449216E+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                  62672.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3629                  73907.
 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    0.060    0.083   28.783   28.783
 qs_mol_dyn_low                       1  2.0    0.003    0.003   28.406   28.447
 qs_forces                           11  3.9    0.002    0.003   28.336   28.337
 qs_energies                         11  4.9    0.001    0.002   26.646   26.648
 scf_env_do_scf                      11  5.9    0.000    0.001   21.543   21.544
 scf_env_do_scf_inner_loop          108  6.5    0.029    0.032   19.178   19.178
 velocity_verlet                     10  3.0    0.012    0.013   14.313   14.316
 dbcsr_multiply_generic            2286 12.5    0.095    0.099   13.497   13.559
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.755   11.778
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.754   11.777
 multiply_cannon                   2286 13.5    0.225    0.233   10.976   11.433
 ot_scf_mini                        108  9.5    0.002    0.002   11.047   11.075
 multiply_cannon_loop              2286 14.5    0.644    0.665   10.086   10.223
 multiply_cannon_multrec           9144 15.5    1.785    1.972    6.443    6.657
 ot_mini                            108 10.5    0.001    0.001    6.356    6.386
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.658    5.676
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.658    5.676
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.075    5.104
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.030    5.048
 dbcsr_mm_accdrv_process          12550 15.8    3.779    4.558    4.549    4.656
 init_scf_run                        11  5.9    0.000    0.001    3.682    3.682
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.681    3.682
 sum_up_and_integrate               119 10.3    0.001    0.001    3.331    3.337
 integrate_v_rspace                 119 11.3    0.003    0.003    3.321    3.326
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.184    3.192
 calculate_rho_elec                 119  8.7    0.060    0.061    3.183    3.191
 qs_ot_get_p                        119 10.4    0.001    0.001    2.858    2.898
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.563    2.563
 init_scf_loop                       11  6.9    0.064    0.065    2.345    2.347
 calculate_dm_sparse                119  9.5    0.000    0.000    1.965    1.982
 grid_integrate_task_list           119 12.3    1.868    1.930    1.868    1.930
 make_m2s                          4572 13.5    0.034    0.035    1.752    1.875
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.840    1.842
 mp_waitall_1                    115863 16.7    1.274    1.812    1.274    1.812
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.802    1.804
 make_images                       4572 14.5    0.269    0.301    1.663    1.783
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.733    1.754
 fft_wrap_pw1pw2                   1201 11.6    0.012    0.013    1.727    1.736
 density_rs2pw                      119  9.7    0.003    0.003    1.569    1.688
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.636    1.644
 acc_transpose_blocks              9144 15.5    0.043    0.044    1.574    1.608
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.599    1.599
 jit_kernel_multiply                  8 15.7    0.730    1.555    0.730    1.555
 prepare_preconditioner              11  7.9    0.000    0.000    1.523    1.526
 make_preconditioner                 11  8.9    0.000    0.000    1.523    1.526
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.420    1.446
 fft_wrap_pw1pw2_140                487 12.2    0.093    0.096    1.429    1.439
 grid_collocate_task_list           119  9.7    1.297    1.388    1.297    1.388
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.358    1.362
 fft3d_ps                          1201 13.6    0.636    0.653    1.339    1.349
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.329    1.341
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.296    1.304
 cp_fm_diag_elpa_base                50 14.0    1.269    1.285    1.294    1.302
 ot_diis_step                       108 11.5    0.013    0.013    1.268    1.268
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.214    1.244
 apply_single                       119 13.6    0.000    0.000    1.214    1.244
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    1.210    1.211
 potential_pw2rs                    119 12.3    0.010    0.010    1.144    1.147
 wfi_extrapolate                     11  7.9    0.001    0.001    1.069    1.069
 hybrid_alltoall_any               4725 16.4    0.066    0.177    0.753    0.929
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.874    0.923
 make_images_data                  4572 15.5    0.043    0.046    0.742    0.882
 transfer_rs2pw                     487 10.6    0.004    0.005    0.758    0.878
 mp_alltoall_d11v                  2130 13.8    0.800    0.850    0.800    0.850
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.815    0.820
 acc_transpose_blocks_kernels      9144 16.5    0.118    0.121    0.796    0.798
 cp_fm_cholesky_invert               11 10.9    0.748    0.753    0.748    0.753
 acc_transpose_blocks_sync        27432 16.5    0.720    0.753    0.720    0.753
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.750    0.753
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.660    0.707
 jit_kernel_transpose                 5 15.6    0.678    0.679    0.678    0.679
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.021    0.328    0.673
 transfer_pw2rs                     487 13.2    0.003    0.004    0.649    0.651
 mp_alltoall_z22v                  1201 15.6    0.578    0.615    0.578    0.615
 mp_allgather_i34                  2286 14.5    0.203    0.603    0.203    0.603
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=28.783000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=590.272727, yerr=4.974314
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             772.706304E+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             3629                  74142.
 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    0.013    0.032   41.070   41.071
 qs_mol_dyn_low                       1  2.0    0.003    0.003   40.835   40.842
 qs_forces                           11  3.9    0.002    0.003   40.769   40.770
 qs_energies                         11  4.9    0.017    0.017   38.783   38.786
 scf_env_do_scf                      11  5.9    0.001    0.001   32.640   32.640
 scf_env_do_scf_inner_loop          108  6.5    0.005    0.008   26.662   26.663
 velocity_verlet                     10  3.0    0.002    0.003   22.130   22.136
 dbcsr_multiply_generic            2286 12.5    0.103    0.104   19.445   19.609
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.443   17.541
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.442   17.541
 ot_scf_mini                        108  9.5    0.002    0.002   16.268   16.364
 multiply_cannon                   2286 13.5    0.301    0.308   15.231   16.113
 multiply_cannon_loop              2286 14.5    0.860    0.878   13.962   14.847
 ot_mini                            108 10.5    0.001    0.001    9.919   10.033
 multiply_cannon_multrec           9144 15.5    3.398    4.766    8.876    9.005
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.852    7.954
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.999    7.140
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    6.998    7.139
 dbcsr_mm_accdrv_process          12550 15.8    4.789    6.674    5.345    6.708
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.297    6.425
 init_scf_loop                       11  6.9    0.032    0.034    5.951    5.955
 prepare_preconditioner              11  7.9    0.000    0.000    4.977    4.989
 make_preconditioner                 11  8.9    0.000    0.000    4.976    4.989
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.981    4.873
 init_scf_run                        11  5.9    0.001    0.007    4.057    4.057
 scf_env_initial_rho_setup           11  6.9    0.020    0.021    4.056    4.057
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.915    3.925
 calculate_rho_elec                 119  8.7    0.118    0.122    3.915    3.925
 sum_up_and_integrate               119 10.3    0.001    0.001    3.698    3.705
 integrate_v_rspace                 119 11.3    0.003    0.003    3.687    3.695
 qs_ot_get_p                        119 10.4    0.001    0.002    3.405    3.546
 mp_waitall_1                     94719 16.7    2.426    3.502    2.426    3.502
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.940    3.421
 cp_fm_upper_to_full                 72 14.2    2.102    3.002    2.102    3.002
 make_m2s                          4572 13.5    0.037    0.038    2.546    2.702
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.286    2.671
 apply_single                       119 13.6    0.000    0.000    2.286    2.671
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.595    2.598
 make_images                       4572 14.5    0.352    0.388    2.425    2.581
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.021    1.382    2.407
 fft_wrap_pw1pw2                   1201 11.6    0.014    0.014    2.384    2.390
 calculate_dm_sparse                119  9.5    0.000    0.000    2.308    2.325
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.175    2.177
 dbcsr_complete_redistribute        329 12.2    0.261    0.270    1.561    2.130
 grid_integrate_task_list           119 12.3    2.071    2.108    2.071    2.108
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.053    2.106
 ot_diis_step                       108 11.5    0.014    0.014    2.037    2.038
 fft_wrap_pw1pw2_140                487 12.2    0.179    0.180    2.020    2.027
 qs_ot_p2m_diag                      50 11.0    0.042    0.043    1.983    1.985
 density_rs2pw                      119  9.7    0.003    0.003    1.954    1.976
 mp_sum_l                          7287 12.8    1.120    1.948    1.120    1.948
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.869    1.922
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.826    1.875
 fft3d_ps                          1201 13.6    0.858    0.878    1.837    1.844
 qs_energies_init_hamiltonians       11  5.9    0.003    0.003    1.793    1.794
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.242    1.792
 mp_alltoall_i22                    627 13.8    1.057    1.668    1.057    1.668
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.627    1.628
 grid_collocate_task_list           119  9.7    1.515    1.543    1.515    1.543
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    0.990    1.536
 wfi_extrapolate                     11  7.9    0.001    0.001    1.380    1.380
 hybrid_alltoall_any               4725 16.4    0.090    0.151    1.137    1.378
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.322    1.345
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.327    1.327
 cp_fm_diag_elpa_base                50 14.0    1.240    1.253    1.325    1.325
 make_images_data                  4572 15.5    0.046    0.049    1.099    1.302
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.291    1.301
 potential_pw2rs                    119 12.3    0.013    0.014    1.209    1.212
 mp_alltoall_d11v                  2130 13.8    1.168    1.189    1.168    1.189
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.125    1.140
 cp_fm_cholesky_invert               11 10.9    1.130    1.137    1.130    1.137
 acc_transpose_blocks_sync        27432 16.5    1.095    1.135    1.095    1.135
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.995    1.032
 qs_create_task_list                 11  7.9    0.001    0.001    0.928    0.939
 generate_qs_task_list               11  8.9    0.368    0.388    0.928    0.938
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.912    0.925
 jit_kernel_multiply                  5 15.5    0.526    0.923    0.526    0.923
 mp_alltoall_z22v                  1201 15.6    0.843    0.873    0.843    0.873
 copy_dbcsr_to_fm                   153 11.3    0.002    0.002    0.781    0.851
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.071000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=728.636364, yerr=12.715579
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             498.495488E+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             3528                  76079.
 MP_Allreduce         9920                    483.
 MP_Sync                52
 MP_Alltoall          1938                2142509.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_comm_split          48
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.028   84.838   84.839
 qs_mol_dyn_low                       1  2.0    0.003    0.003   84.574   84.602
 qs_forces                           11  3.9    0.003    0.003   84.367   84.368
 qs_energies                         11  4.9    0.004    0.006   81.511   81.535
 scf_env_do_scf                      11  5.9    0.000    0.001   71.250   71.251
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   66.008   66.008
 dbcsr_multiply_generic            2055 12.4    0.107    0.110   52.809   53.181
 qs_scf_new_mos                      99  7.5    0.000    0.001   49.265   49.408
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   49.264   49.407
 ot_scf_mini                         99  9.5    0.002    0.002   46.799   46.913
 multiply_cannon                   2055 13.4    0.174    0.181   43.259   44.234
 multiply_cannon_loop              2055 14.4    1.809    1.889   42.312   43.200
 velocity_verlet                     10  3.0    0.001    0.002   42.759   42.761
 ot_mini                             99 10.5    0.001    0.001   27.763   27.875
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.873   20.975
 multiply_cannon_multrec          49320 15.4   11.121   11.888   17.326   18.156
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.414   14.518
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.011   14.414   14.518
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.650   12.741
 mp_waitall_1                    220248 16.4   11.669   12.583   11.669   12.583
 qs_ot_get_p                        110 10.4    0.001    0.004   10.334   10.499
 multiply_cannon_sync_h2d         49320 15.4    9.313    9.898    9.313    9.898
 init_scf_run                        11  5.9    0.000    0.002    8.161    8.162
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    8.161    8.161
 multiply_cannon_metrocomm3       49320 15.4    0.081    0.086    7.084    8.138
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.578    8.098
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.233    7.815
 apply_single                       110 13.6    0.000    0.001    7.232    7.815
 qs_ot_p2m_diag                      48 11.0    0.012    0.018    6.885    6.918
 sum_up_and_integrate               110 10.3    0.002    0.003    6.841    6.853
 integrate_v_rspace                 110 11.3    0.003    0.003    6.815    6.834
 ot_diis_step                        99 11.5    0.005    0.005    6.610    6.610
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    6.403    6.469
 dbcsr_mm_accdrv_process          87628 16.1    3.176    3.430    6.078    6.465
 mp_sum_l                          6594 12.7    5.237    6.184    5.237    6.184
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.050    6.173
 calculate_rho_elec                 110  8.6    0.020    0.024    6.049    6.173
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    5.959    5.960
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.475    5.476
 cp_fm_redistribute_end              48 14.0    2.777    5.448    2.787    5.451
 cp_fm_diag_elpa_base                48 14.0    2.653    5.337    2.662    5.354
 init_scf_loop                       11  6.9    0.000    0.001    5.211    5.211
 calculate_first_density_matrix       1  7.0    0.000    0.000    4.113    4.120
 calculate_dm_sparse                110  9.5    0.000    0.001    3.990    4.091
 make_m2s                          4110 13.4    0.061    0.065    3.847    3.951
 wfi_extrapolate                     11  7.9    0.001    0.001    3.945    3.945
 multiply_cannon_metrocomm1       49320 15.4    0.064    0.067    2.766    3.906
 make_images                       4110 14.4    0.179    0.190    3.751    3.858
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.747    3.750
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.393    3.463
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.381    3.419
 grid_integrate_task_list           110 12.3    3.241    3.410    3.241    3.410
 density_rs2pw                      110  9.6    0.004    0.004    3.089    3.294
 prepare_preconditioner              11  7.9    0.000    0.000    3.048    3.073
 make_preconditioner                 11  8.9    0.000    0.000    3.048    3.073
 acc_transpose_blocks             49320 15.4    0.219    0.238    2.716    2.952
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.784    2.817
 jit_kernel_multiply                 13 15.9    2.619    2.732    2.619    2.732
 mp_alltoall_d11v                  2046 13.8    2.201    2.725    2.201    2.725
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.018    2.575    2.630
 potential_pw2rs                    110 12.3    0.006    0.006    2.445    2.461
 grid_collocate_task_list           110  9.6    2.159    2.309    2.159    2.309
 fft_wrap_pw1pw2_140                451 12.1    0.092    0.097    2.191    2.249
 parallel_gemm_fm                    81  9.0    0.000    0.000    2.231    2.236
 parallel_gemm_fm_cosma              81 10.0    2.231    2.236    2.231    2.236
 mp_sum_d                          3893 11.9    1.546    2.181    1.546    2.181
 fft3d_ps                          1111 13.6    0.726    0.808    2.114    2.159
 mp_waitany                       14300 13.8    1.822    2.099    1.822    2.099
 make_basis_sm                       11  9.8    0.000    0.000    2.072    2.075
 transfer_rs2pw                     451 10.6    0.006    0.007    1.846    2.027
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.902    1.915
 make_images_data                  4110 15.4    0.044    0.047    1.757    1.894
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.817    1.846
 hybrid_alltoall_any               4261 16.3    0.085    0.488    1.544    1.822
 transfer_pw2rs                     451 13.1    0.006    0.007    1.745    1.754
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.839000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=472.545455, yerr=2.349609
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/10/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    390.715586E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               5019072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     196.1
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             589.463552E+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             3528                  76294.
 MP_Allreduce         9919                    558.
 MP_Sync                52
 MP_Alltoall          1717                1281609.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_comm_split          48
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.023    0.066   68.140   68.141
 qs_mol_dyn_low                       1  2.0    0.004    0.008   67.676   67.686
 qs_forces                           11  3.9    0.003    0.003   67.567   67.569
 qs_energies                         11  4.9    0.002    0.002   64.253   64.257
 scf_env_do_scf                      11  5.9    0.000    0.001   55.816   55.816
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.878   48.878
 dbcsr_multiply_generic            2055 12.4    0.115    0.120   37.936   38.107
 velocity_verlet                     10  3.0    0.007    0.045   35.011   35.013
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.296   33.415
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.296   33.414
 multiply_cannon                   2055 13.4    0.224    0.244   31.349   32.307
 ot_scf_mini                         99  9.5    0.003    0.003   31.627   31.737
 multiply_cannon_loop              2055 14.4    1.157    1.180   30.222   31.136
 ot_mini                             99 10.5    0.001    0.001   18.387   18.504
 multiply_cannon_multrec          24660 15.4    6.949    8.261   14.087   15.408
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.470   13.566
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.014   13.469   13.565
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.631   12.738
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.848   11.939
 mp_waitall_1                    176588 16.5    7.562   10.132    7.562   10.132
 multiply_cannon_metrocomm3       24660 15.4    0.072    0.074    5.195    7.689
 multiply_cannon_sync_h2d         24660 15.4    6.337    7.306    6.337    7.306
 dbcsr_mm_accdrv_process          52282 16.1    5.539    6.343    6.969    7.284
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.423    7.052
 apply_single                       110 13.6    0.000    0.001    6.423    7.052
 init_scf_loop                       11  6.9    0.030    0.037    6.899    6.900
 qs_ot_get_p                        110 10.4    0.024    0.056    6.688    6.821
 sum_up_and_integrate               110 10.3    0.001    0.003    6.218    6.229
 integrate_v_rspace                 110 11.3    0.002    0.003    6.191    6.201
 init_scf_run                        11  5.9    0.000    0.001    6.098    6.099
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.098    6.099
 ot_diis_step                        99 11.5    0.010    0.010    5.709    5.709
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.645    5.652
 calculate_rho_elec                 110  8.6    0.039    0.047    5.644    5.651
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.786    5.527
 prepare_preconditioner              11  7.9    0.000    0.000    4.799    4.846
 make_preconditioner                 11  8.9    0.000    0.000    4.799    4.846
 qs_ot_p2m_diag                      48 11.0    0.028    0.043    4.741    4.761
 make_m2s                          4110 13.4    0.057    0.060    4.211    4.528
 make_full_inverse_cholesky          11  9.9    0.000    0.000    4.435    4.522
 make_images                       4110 14.4    0.406    0.468    4.101    4.414
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.271    4.271
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.733    3.733
 cp_fm_redistribute_end              48 14.0    1.881    3.704    1.887    3.706
 cp_fm_diag_elpa_base                48 14.0    1.758    3.569    1.814    3.646
 wfi_extrapolate                     11  7.9    0.001    0.001    3.407    3.407
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.277    3.340
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    3.290    3.292
 grid_integrate_task_list           110 12.3    3.168    3.285    3.168    3.285
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.016    3.066    3.204
 calculate_dm_sparse                110  9.5    0.001    0.001    3.034    3.061
 density_rs2pw                      110  9.6    0.004    0.004    2.890    3.047
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.961    3.001
 fft_wrap_pw1pw2_140                451 12.1    0.109    0.116    2.613    2.749
 make_images_data                  4110 15.4    0.049    0.053    2.297    2.636
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.594    2.597
 fft3d_ps                          1111 13.6    1.068    1.276    2.445    2.572
 hybrid_alltoall_any               4261 16.3    0.106    0.463    1.975    2.539
 cp_fm_cholesky_invert               11 10.9    2.352    2.367    2.352    2.367
 mp_sum_l                          6594 12.7    1.750    2.338    1.750    2.338
 grid_collocate_task_list           110  9.6    2.175    2.322    2.175    2.322
 jit_kernel_multiply                 11 16.2    1.059    2.178    1.059    2.178
 potential_pw2rs                    110 12.3    0.008    0.009    2.106    2.116
 acc_transpose_blocks             24660 15.4    0.118    0.123    2.062    2.096
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.962    1.982
 mp_alltoall_d11v                  2046 13.8    1.771    1.976    1.771    1.976
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.854    1.855
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.782    1.794
 multiply_cannon_metrocomm4       22605 15.4    0.079    0.083    0.795    1.742
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.600    1.613
 transfer_rs2pw                     451 10.6    0.007    0.007    1.402    1.551
 mp_irecv_dv                      57340 16.2    0.661    1.515    0.661    1.515
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.386    1.488
 mp_allgather_i34                  2055 14.4    0.434    1.463    0.434    1.463
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=68.141000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=558.090909, yerr=6.126760
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             666.603520E+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             3480                  77281.
 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    0.038    0.099   60.461   60.463
 qs_mol_dyn_low                       1  2.0    0.033    0.132   59.690   60.004
 qs_forces                           11  3.9    0.010    0.015   58.889   58.933
 qs_energies                         11  4.9    0.003    0.006   55.630   55.683
 scf_env_do_scf                      11  5.9    0.001    0.002   46.697   46.698
 scf_env_do_scf_inner_loop           99  6.5    0.007    0.023   39.232   39.233
 velocity_verlet                     10  3.0    0.002    0.005   31.786   31.809
 dbcsr_multiply_generic            2055 12.4    0.110    0.114   28.986   29.277
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.862   24.951
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.861   24.950
 multiply_cannon                   2055 13.4    0.212    0.220   22.696   24.021
 ot_scf_mini                         99  9.5    0.004    0.016   23.609   23.718
 multiply_cannon_loop              2055 14.4    0.818    0.843   21.539   22.540
 ot_mini                             99 10.5    0.001    0.001   13.566   13.670
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.159   12.305
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.016   12.159   12.304
 multiply_cannon_multrec          16440 15.4    3.702    4.944   10.098   11.265
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.663   10.795
 mp_waitall_1                    139946 16.5    6.805    9.550    6.805    9.550
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.146    9.253
 init_scf_loop                       11  6.9    0.002    0.007    7.427    7.429
 multiply_cannon_metrocomm3       16440 15.4    0.045    0.046    4.232    6.914
 dbcsr_mm_accdrv_process          34862 16.1    5.582    5.956    6.241    6.444
 init_scf_run                        11  5.9    0.000    0.002    6.296    6.296
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.295    6.296
 sum_up_and_integrate               110 10.3    0.002    0.002    6.155    6.192
 integrate_v_rspace                 110 11.3    0.003    0.003    6.129    6.166
 prepare_preconditioner              11  7.9    0.000    0.000    5.655    5.670
 make_preconditioner                 11  8.9    0.001    0.002    5.655    5.670
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.482    5.511
 calculate_rho_elec                 110  8.6    0.058    0.058    5.482    5.511
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.956    5.390
 apply_single                       110 13.6    0.000    0.000    4.956    5.390
 qs_ot_get_p                        110 10.4    0.002    0.007    5.246    5.358
 make_full_inverse_cholesky          11  9.9    0.000    0.001    5.098    5.321
 make_m2s                          4110 13.4    0.049    0.051    4.162    4.537
 make_images                       4110 14.4    0.396    0.515    4.048    4.422
 ot_diis_step                        99 11.5    0.011    0.011    4.389    4.389
 multiply_cannon_sync_h2d         16440 15.4    3.252    3.980    3.252    3.980
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.100    3.774
 qs_ot_p2m_diag                      48 11.0    0.042    0.046    3.634    3.639
 grid_integrate_task_list           110 12.3    3.192    3.359    3.192    3.359
 calculate_first_density_matrix       1  7.0    0.003    0.024    3.325    3.328
 cp_dbcsr_syevd                      48 12.0    0.003    0.008    3.267    3.267
 fft_wrap_pw1pw2                   1111 11.6    0.013    0.017    3.042    3.105
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.017    3.022
 density_rs2pw                      110  9.6    0.004    0.004    2.725    2.925
 wfi_extrapolate                     11  7.9    0.002    0.009    2.875    2.875
 make_images_data                  4110 15.4    0.046    0.050    2.318    2.807
 calculate_dm_sparse                110  9.5    0.001    0.001    2.721    2.761
 hybrid_alltoall_any               4261 16.3    0.109    0.383    2.066    2.737
 cp_fm_diag_elpa                     48 13.0    0.000    0.001    2.714    2.726
 cp_fm_diag_elpa_base                48 14.0    2.671    2.690    2.711    2.723
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.641    2.701
 fft_wrap_pw1pw2_140                451 12.1    0.132    0.175    2.617    2.683
 multiply_cannon_metrocomm4       14385 15.4    0.048    0.054    0.879    2.524
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.409    2.462
 mp_irecv_dv                      48980 15.7    0.801    2.386    0.801    2.386
 grid_collocate_task_list           110  9.6    2.223    2.365    2.223    2.365
 cp_fm_cholesky_invert               11 10.9    2.348    2.360    2.348    2.360
 fft3d_ps                          1111 13.6    1.086    1.104    2.347    2.359
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    2.216    2.268
 mp_sum_l                          6594 12.7    1.516    2.059    1.516    2.059
 mp_alltoall_d11v                  2046 13.8    1.813    2.026    1.813    2.026
 potential_pw2rs                    110 12.3    0.011    0.014    1.998    2.004
 dbcsr_complete_redistribute        325 12.2    0.311    0.349    1.413    1.725
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.695    1.709
 acc_transpose_blocks             16440 15.4    0.078    0.081    1.607    1.676
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.657    1.673
 transfer_rs2pw                     451 10.6    0.005    0.006    1.432    1.614
 mp_waitany                       17072 13.8    1.307    1.542    1.307    1.542
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.369    1.508
 mp_allgather_i34                  2055 14.4    0.466    1.481    0.466    1.481
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.298    1.433
 cp_fm_cholesky_decompose            22 10.9    1.309    1.330    1.309    1.330
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.263    1.274
 make_basis_sm                       11  9.8    0.000    0.001    1.260    1.264
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.463000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.454545, yerr=9.237903
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             745.660416E+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             3480                  77279.
 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    0.025    0.028   63.935   63.936
 qs_mol_dyn_low                       1  2.0    0.003    0.003   62.872   62.881
 qs_forces                           11  3.9    0.003    0.003   62.787   62.787
 qs_energies                         11  4.9    0.001    0.001   59.409   59.412
 scf_env_do_scf                      11  5.9    0.000    0.001   50.962   50.968
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   41.578   41.580
 velocity_verlet                     10  3.0    0.016    0.029   34.876   34.878
 dbcsr_multiply_generic            2055 12.4    0.118    0.124   30.865   31.099
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.265   27.386
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.265   27.385
 ot_scf_mini                         99  9.5    0.002    0.003   25.579   25.704
 multiply_cannon                   2055 13.4    0.240    0.261   23.899   24.892
 multiply_cannon_loop              2055 14.4    1.408    1.492   22.348   23.005
 ot_mini                             99 10.5    0.001    0.001   14.804   14.966
 multiply_cannon_multrec          24660 15.4    4.092    6.810   13.176   14.417
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.927   12.035
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.926   12.034
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.608   10.741
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.543   10.633
 dbcsr_mm_accdrv_process          52304 16.0    7.700    8.863    8.927    9.869
 init_scf_loop                       11  6.9    0.027    0.044    9.344    9.349
 prepare_preconditioner              11  7.9    0.000    0.000    7.520    7.557
 make_preconditioner                 11  8.9    0.000    0.000    7.520    7.557
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.357    7.142
 sum_up_and_integrate               110 10.3    0.001    0.002    6.087    6.101
 integrate_v_rspace                 110 11.3    0.003    0.003    6.061    6.074
 mp_waitall_1                    121746 16.5    4.071    6.051    4.071    6.051
 qs_ot_get_p                        110 10.4    0.001    0.001    5.663    5.833
 make_m2s                          4110 13.4    0.059    0.061    5.287    5.773
 init_scf_run                        11  5.9    0.000    0.001    5.745    5.745
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.745    5.745
 make_images                       4110 14.4    0.577    0.699    5.149    5.631
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.561    5.571
 calculate_rho_elec                 110  8.6    0.077    0.081    5.561    5.571
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.079    4.175
 apply_single                       110 13.6    0.000    0.000    4.079    4.175
 ot_diis_step                        99 11.5    0.011    0.011    4.156    4.156
 qs_ot_p2m_diag                      48 11.0    0.054    0.062    3.780    3.796
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.594    3.666
 grid_integrate_task_list           110 12.3    3.286    3.450    3.286    3.450
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.334    3.411
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.223    3.224
 fft_wrap_pw1pw2                   1111 11.6    0.013    0.017    3.157    3.191
 calculate_dm_sparse                110  9.5    0.001    0.001    3.116    3.155
 hybrid_alltoall_any               4261 16.3    0.122    0.462    2.272    3.104
 make_images_data                  4110 15.4    0.049    0.053    2.579    3.063
 multiply_cannon_metrocomm3       24660 15.4    0.038    0.039    1.412    3.025
 wfi_extrapolate                     11  7.9    0.001    0.001    2.921    2.921
 cp_fm_upper_to_full                 70 14.2    2.069    2.916    2.069    2.916
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    2.889    2.892
 dbcsr_complete_redistribute        325 12.2    0.381    0.456    2.148    2.862
 density_rs2pw                      110  9.6    0.004    0.004    2.682    2.809
 fft_wrap_pw1pw2_140                451 12.1    0.145    0.149    2.707    2.753
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.727    2.730
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.680    2.691
 cp_fm_diag_elpa_base                48 14.0    2.615    2.639    2.677    2.687
 acc_transpose_blocks             24660 15.4    0.112    0.115    2.466    2.600
 multiply_cannon_sync_h2d         24660 15.4    2.393    2.570    2.393    2.570
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.491    2.527
 fft3d_ps                          1111 13.6    1.136    1.188    2.425    2.453
 grid_collocate_task_list           110  9.6    2.266    2.404    2.266    2.404
 cp_fm_cholesky_invert               11 10.9    2.393    2.403    2.393    2.403
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.599    2.286
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    2.222    2.223
 mp_alltoall_d11v                  2046 13.8    1.841    2.117    1.841    2.117
 potential_pw2rs                    110 12.3    0.012    0.012    1.894    1.898
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.154    1.854
 mp_alltoall_i22                    605 13.7    1.081    1.820    1.081    1.820
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.787    1.819
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.612    1.711
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.677    1.695
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.627    1.640
 jit_kernel_multiply                  8 15.9    0.877    1.609    0.877    1.609
 multiply_cannon_metrocomm4       20550 15.4    0.059    0.062    0.841    1.554
 acc_transpose_blocks_sync        73980 16.4    1.404    1.520    1.404    1.520
 mp_sum_l                          6594 12.7    0.980    1.514    0.980    1.514
 mp_irecv_dv                      62702 16.1    0.735    1.470    0.735    1.470
 cp_fm_cholesky_decompose            22 10.9    1.343    1.399    1.343    1.399
 mp_allgather_i34                  2055 14.4    0.624    1.324    0.624    1.324
 transfer_rs2pw                     451 10.6    0.005    0.006    1.152    1.300
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=63.936000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=704.636364, yerr=11.941317
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             859.987968E+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                 258767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3480                  77277.
 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    0.023    0.039   54.520   54.521
 qs_mol_dyn_low                       1  2.0    0.003    0.003   54.182   54.192
 qs_forces                           11  3.9    0.003    0.003   54.069   54.070
 qs_energies                         11  4.9    0.001    0.001   50.417   50.421
 scf_env_do_scf                      11  5.9    0.000    0.001   42.201   42.201
 scf_env_do_scf_inner_loop           99  6.5    0.006    0.027   35.016   35.016
 velocity_verlet                     10  3.0    0.002    0.002   30.174   30.180
 dbcsr_multiply_generic            2055 12.4    0.107    0.109   23.642   23.769
 qs_scf_new_mos                      99  7.5    0.001    0.001   20.847   20.899
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   20.846   20.899
 ot_scf_mini                         99  9.5    0.002    0.002   19.588   19.622
 multiply_cannon                   2055 13.4    0.240    0.253   17.985   19.377
 multiply_cannon_loop              2055 14.4    0.607    0.625   16.711   17.070
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.527   11.550
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.526   11.550
 ot_mini                             99 10.5    0.001    0.001   10.906   10.931
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.236   10.258
 multiply_cannon_multrec           8220 15.4    3.184    4.441    7.731    8.610
 mp_waitall_1                    103326 16.6    5.946    7.508    5.946    7.508
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.224    7.259
 init_scf_loop                       11  6.9    0.035    0.044    7.138    7.139
 sum_up_and_integrate               110 10.3    0.001    0.002    6.050    6.061
 integrate_v_rspace                 110 11.3    0.004    0.023    6.023    6.034
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.672    5.688
 calculate_rho_elec                 110  8.6    0.115    0.116    5.672    5.688
 prepare_preconditioner              11  7.9    0.000    0.000    5.435    5.454
 make_preconditioner                 11  8.9    0.000    0.000    5.435    5.454
 dbcsr_mm_accdrv_process          17442 15.9    3.203    4.114    4.407    5.307
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.037    5.121
 init_scf_run                        11  5.9    0.000    0.002    5.110    5.110
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.110    5.110
 qs_ot_get_p                        110 10.4    0.001    0.001    4.752    4.775
 make_m2s                          4110 13.4    0.038    0.039    4.245    4.538
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    3.041    4.432
 make_images                       4110 14.4    0.649    0.707    4.117    4.410
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.773    3.831
 apply_single                       110 13.6    0.000    0.000    3.773    3.830
 ot_diis_step                        99 11.5    0.012    0.012    3.659    3.659
 grid_integrate_task_list           110 12.3    3.377    3.499    3.377    3.499
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.340    3.344
 fft_wrap_pw1pw2                   1111 11.6    0.014    0.016    3.319    3.326
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.001    3.002
 fft_wrap_pw1pw2_140                451 12.1    0.191    0.195    2.862    2.872
 hybrid_alltoall_any               4261 16.3    0.200    0.858    2.274    2.799
 density_rs2pw                      110  9.6    0.004    0.004    2.670    2.749
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    2.686    2.686
 make_images_data                  4110 15.4    0.042    0.048    2.270    2.662
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.620    2.623
 calculate_dm_sparse                110  9.5    0.001    0.001    2.566    2.601
 cp_fm_cholesky_invert               11 10.9    2.516    2.524    2.516    2.524
 wfi_extrapolate                     11  7.9    0.001    0.001    2.513    2.513
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.503    2.504
 fft3d_ps                          1111 13.6    1.276    1.286    2.479    2.489
 grid_collocate_task_list           110  9.6    2.369    2.489    2.369    2.489
 multiply_cannon_sync_h2d          8220 15.4    2.378    2.486    2.378    2.486
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.442    2.450
 cp_fm_diag_elpa_base                48 14.0    2.386    2.412    2.440    2.448
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.254    2.269
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.151    2.214
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.784    2.000
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.900    1.920
 mp_alltoall_d11v                  2046 13.8    1.724    1.874    1.724    1.874
 potential_pw2rs                    110 12.3    0.015    0.015    1.828    1.831
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    1.503    1.623
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.621    1.623
 dbcsr_complete_redistribute        325 12.2    0.517    0.547    1.458    1.543
 mp_allgather_i34                  2055 14.4    0.443    1.534    0.443    1.534
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.516    1.526
 acc_transpose_blocks              8220 15.4    0.040    0.041    1.453    1.497
 cp_fm_cholesky_decompose            22 10.9    1.451    1.476    1.451    1.476
 qs_create_task_list                 11  7.9    0.012    0.019    1.229    1.332
 generate_qs_task_list               11  8.9    0.376    0.443    1.217    1.313
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    0.818    1.246
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.220    1.241
 jit_kernel_multiply                  6 15.4    0.884    1.236    0.884    1.236
 transfer_rs2pw                     451 10.6    0.005    0.005    1.105    1.199
 mp_waitany                        9240 13.8    1.045    1.138    1.045    1.138
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=54.521000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=811.818182, yerr=11.368363
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               1.363386E+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             3469                  77990.
 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    0.033    0.043   78.421   78.421
 qs_mol_dyn_low                       1  2.0    0.003    0.003   78.021   78.030
 qs_forces                           11  3.9    0.003    0.003   77.713   77.714
 qs_energies                         11  4.9    0.002    0.002   73.642   73.643
 scf_env_do_scf                      11  5.9    0.000    0.001   63.702   63.703
 velocity_verlet                     10  3.0    0.003    0.009   48.181   48.217
 scf_env_do_scf_inner_loop           99  6.5    0.016    0.020   43.276   43.278
 dbcsr_multiply_generic            2055 12.4    0.122    0.125   29.469   29.558
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.289   26.322
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.288   26.322
 ot_scf_mini                         99  9.5    0.002    0.002   24.501   24.528
 multiply_cannon                   2055 13.4    0.339    0.374   22.433   23.228
 multiply_cannon_loop              2055 14.4    0.826    0.838   20.640   20.954
 init_scf_loop                       11  6.9    0.009    0.009   20.356   20.361
 prepare_preconditioner              11  7.9    0.000    0.000   18.379   18.386
 make_preconditioner                 11  8.9    0.000    0.000   18.379   18.386
 make_full_inverse_cholesky          11  9.9    0.000    0.000   14.537   17.895
 ot_mini                             99 10.5    0.001    0.001   13.902   13.932
 rebuild_ks_matrix                  110  8.3    0.000    0.001   13.481   13.515
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   13.481   13.515
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.243   12.274
 cp_fm_upper_to_full                 70 14.2    8.350   11.819    8.350   11.819
 multiply_cannon_multrec           8220 15.4    4.054    4.244    9.767    9.911
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.339    9.369
 mp_waitall_1                     84994 16.7    7.376    8.139    7.376    8.139
 dbcsr_complete_redistribute        325 12.2    0.939    0.959    5.367    7.477
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.826    6.861
 calculate_rho_elec                 110  8.6    0.227    0.227    6.825    6.861
 sum_up_and_integrate               110 10.3    0.002    0.002    6.582    6.602
 integrate_v_rspace                 110 11.3    0.004    0.004    6.554    6.574
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    4.370    6.471
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    3.827    5.911
 make_m2s                          4110 13.4    0.043    0.044    5.329    5.823
 dbcsr_mm_accdrv_process          11614 15.7    3.878    4.123    5.565    5.813
 init_scf_run                        11  5.9    0.000    0.001    5.715    5.715
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    5.715    5.715
 make_images                       4110 14.4    0.885    0.937    5.142    5.636
 mp_alltoall_i22                    605 13.7    3.456    5.579    3.456    5.579
 qs_ot_get_p                        110 10.4    0.001    0.001    5.318    5.353
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.708    5.171
 apply_single                       110 13.6    0.000    0.000    4.707    5.171
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.771    5.072
 fft_wrap_pw1pw2                   1111 11.6    0.016    0.016    4.551    4.567
 ot_diis_step                        99 11.5    0.015    0.016    4.546    4.547
 fft_wrap_pw1pw2_140                451 12.1    0.363    0.364    3.991    4.017
 qs_ot_p2m_diag                      48 11.0    0.151    0.155    3.742    3.748
 cp_fm_cholesky_invert               11 10.9    3.738    3.747    3.738    3.747
 grid_integrate_task_list           110 12.3    3.674    3.741    3.674    3.741
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    3.646    3.647
 hybrid_alltoall_any               4261 16.3    0.266    0.569    2.768    3.515
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.010    3.468
 fft3d_ps                          1111 13.6    1.839    1.895    3.412    3.427
 make_images_data                  4110 15.4    0.045    0.048    2.770    3.387
 density_rs2pw                      110  9.6    0.004    0.004    3.293    3.318
 calculate_dm_sparse                110  9.5    0.001    0.001    3.267    3.296
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.227    3.228
 wfi_extrapolate                     11  7.9    0.001    0.001    3.184    3.184
 multiply_cannon_sync_h2d          8220 15.4    3.124    3.140    3.124    3.140
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.910    2.913
 grid_collocate_task_list           110  9.6    2.664    2.677    2.664    2.677
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.641    2.641
 cp_fm_diag_elpa_base                48 14.0    2.338    2.414    2.639    2.639
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.623    2.637
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.420    2.431
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.419    2.422
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    2.169    2.213
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.091    2.179
 potential_pw2rs                    110 12.3    0.021    0.021    2.128    2.133
 mp_alltoall_d11v                  2046 13.8    2.012    2.073    2.012    2.073
 qs_create_task_list                 11  7.9    0.001    0.001    1.879    1.924
 generate_qs_task_list               11  8.9    0.732    0.786    1.878    1.923
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.838    1.842
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.780    1.800
 acc_transpose_blocks              8220 15.4    0.041    0.042    1.778    1.797
 cp_fm_cholesky_decompose            22 10.9    1.736    1.771    1.736    1.771
 jit_kernel_multiply                 10 15.1    1.488    1.764    1.488    1.764
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.701    1.721
 qs_ot_get_orbitals                  99 10.5    0.000    0.000    1.619    1.625
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=78.421000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1237.272727, yerr=48.781686
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.094965E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks              11950464       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             631.259136E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10348896
 MPI messages size (bytes):
  total size                         4.491514E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.009000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3576680              95640223744
     32768 < size <=   131072             1294784              74079797248
    131072 < size <=  4194304             5148576            3175954870160
   4194304 < size <= 16777216              261888            1145794321408
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3999                  67369.
 MP_Allreduce        11059                    797.
 MP_Sync                87
 MP_Alltoall          2226                1583009.
 MP_SendRecv         24320                  18752.
 MP_ISendRecv        24320                  18752.
 MP_Wait             42476
 MP_ISend            16020                 108028.
 MP_IRecv            16020                 108028.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.071  206.089  206.091
 qs_mol_dyn_low                       1  2.0    0.014    0.060  205.442  205.456
 qs_forces                           11  3.9    0.004    0.005  204.244  204.245
 qs_energies                         11  4.9    0.002    0.002  198.477  198.498
 scf_env_do_scf                      11  5.9    0.001    0.001  180.934  180.951
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  162.293  162.295
 dbcsr_multiply_generic            2507 12.6    0.173    0.177  126.155  127.024
 qs_scf_new_mos                     117  7.6    0.001    0.001  123.391  123.735
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001  123.391  123.734
 velocity_verlet                     10  3.0    0.034    0.059  121.936  121.953
 ot_scf_mini                        117  9.6    0.003    0.003  116.677  116.995
 multiply_cannon                   2507 13.6    0.237    0.246  102.185  104.518
 multiply_cannon_loop              2507 14.6    2.381    2.442  100.091  102.557
 ot_mini                            117 10.6    0.001    0.001   66.314   66.676
 multiply_cannon_multrec          60168 15.6   32.030   34.372   41.922   43.893
 qs_ot_get_derivative               117 11.6    0.001    0.001   41.118   41.468
 rebuild_ks_matrix                  128  8.3    0.001    0.001   33.629   33.862
 qs_ks_build_kohn_sham_matrix       128  9.3    0.015    0.017   33.629   33.861
 mp_waitall_1                    267128 16.5   28.916   32.345   28.916   32.345
 qs_ks_update_qs_env                128  7.6    0.001    0.001   30.221   30.441
 multiply_cannon_sync_h2d         60168 15.6   26.545   28.860   26.545   28.860
 qs_ot_get_p                        128 10.4    0.001    0.003   28.107   28.427
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   24.666   25.998
 apply_single                       128 13.6    0.001    0.001   24.666   25.998
 ot_diis_step                       117 11.6    0.008    0.008   24.951   24.952
 qs_ot_p2m_diag                      83 11.4    0.079    0.091   21.563   21.655
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   19.576   19.840
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   18.722   18.723
 init_scf_loop                       11  6.9    0.000    0.001   18.561   18.562
 multiply_cannon_metrocomm3       60168 15.6    0.121    0.124   16.253   18.184
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   15.683   15.723
 cp_fm_diag_elpa_base                83 14.4   15.634   15.672   15.676   15.714
 make_m2s                          5014 13.6    0.105    0.114   13.879   14.276
 make_images                       5014 14.6    0.404    0.423   13.699   14.105
 prepare_preconditioner              11  7.9    0.000    0.000   13.955   13.992
 make_preconditioner                 11  8.9    0.000    0.000   13.955   13.992
 sum_up_and_integrate               128 10.3    0.002    0.004   13.627   13.644
 integrate_v_rspace                 128 11.3    0.003    0.004   13.568   13.587
 init_scf_run                        11  5.9    0.000    0.001   13.475   13.476
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   13.475   13.476
 make_full_inverse_cholesky          11  9.9    0.000    0.000   13.230   13.384
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.521   12.645
 calculate_rho_elec                 128  8.7    0.045    0.064   12.520   12.645
 mp_sum_l                          7950 12.9    8.884   10.211    8.884   10.211
 dbcsr_mm_accdrv_process         124484 16.2    4.696    4.851    9.459    9.959
 wfi_extrapolate                     11  7.9    0.001    0.001    8.874    8.874
 calculate_dm_sparse                128  9.5    0.001    0.001    8.663    8.734
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.066    8.231
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    8.023    8.118
 cp_fm_cholesky_invert               11 10.9    7.916    7.934    7.916    7.934
 make_images_data                  5014 15.6    0.068    0.075    6.768    7.735
 multiply_cannon_metrocomm1       60168 15.6    0.094    0.099    6.284    7.717
 grid_integrate_task_list           128 12.3    7.012    7.419    7.012    7.419
 hybrid_alltoall_any               5200 16.5    0.297    2.267    5.948    7.210
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    7.056    7.068
 density_rs2pw                      128  9.7    0.005    0.006    6.131    6.914
 fft_wrap_pw1pw2                   1291 11.7    0.018    0.025    6.390    6.658
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    6.007    6.098
 fft_wrap_pw1pw2_140                523 12.2    0.234    0.244    5.563    5.729
 mp_alltoall_d11v                  2415 14.1    4.452    5.615    4.452    5.615
 fft3d_ps                          1291 13.7    2.093    2.603    5.209    5.430
 grid_collocate_task_list           128  9.7    4.845    5.211    4.845    5.211
 mp_sum_d                          4469 12.1    3.699    4.662    3.699    4.662
 calculate_first_density_matrix       1  7.0    0.001    0.010    4.414    4.425
 potential_pw2rs                    128 12.3    0.009    0.010    4.140    4.154
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=206.091000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.818182, yerr=7.107207
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             846.557184E+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             4027                  67357.
 MP_Allreduce        11128                    958.
 MP_Sync                87
 MP_Alltoall          1969                5459774.
 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    0.039    0.063  182.786  182.788
 qs_mol_dyn_low                       1  2.0    0.008    0.043  182.339  182.381
 qs_forces                           11  3.9    0.010    0.056  181.883  181.884
 qs_energies                         11  4.9    0.002    0.012  175.110  175.123
 scf_env_do_scf                      11  5.9    0.001    0.001  157.961  157.977
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  131.972  131.975
 velocity_verlet                     10  3.0    0.010    0.073  112.462  112.474
 dbcsr_multiply_generic            2507 12.6    0.186    0.192   97.636   98.931
 qs_scf_new_mos                     117  7.6    0.001    0.001   93.814   94.328
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   93.813   94.327
 ot_scf_mini                        117  9.6    0.004    0.004   89.015   89.574
 multiply_cannon                   2507 13.6    0.507    0.568   77.508   82.612
 multiply_cannon_loop              2507 14.6    1.564    1.624   74.097   76.712
 ot_mini                            117 10.6    0.001    0.001   50.325   50.829
 mp_waitall_1                    214728 16.6   24.078   38.472   24.078   38.472
 multiply_cannon_multrec          30084 15.6   20.862   26.342   31.634   37.560
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.344   33.081
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.021   32.343   33.080
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.123   29.790
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.306   28.871
 multiply_cannon_metrocomm3       30084 15.6    0.096    0.102   15.748   28.435
 init_scf_loop                       11  6.9    0.000    0.001   25.895   25.896
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.083   23.302
 apply_single                       128 13.6    0.001    0.001   22.082   23.302
 ot_diis_step                       117 11.6    0.014    0.015   21.837   21.839
 prepare_preconditioner              11  7.9    0.000    0.000   21.526   21.609
 make_preconditioner                 11  8.9    0.000    0.000   21.526   21.609
 qs_ot_get_p                        128 10.4    0.001    0.001   20.648   21.346
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.420   20.801
 multiply_cannon_sync_h2d         30084 15.6   17.956   20.029   17.956   20.029
 make_m2s                          5014 13.6    0.088    0.093   14.177   15.913
 qs_ot_p2m_diag                      83 11.4    0.188    0.216   15.755   15.787
 make_images                       5014 14.6    1.169    1.382   13.965   15.698
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   14.560   14.561
 sum_up_and_integrate               128 10.3    0.002    0.004   13.619   13.646
 integrate_v_rspace                 128 11.3    0.004    0.009   13.559   13.587
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.873   12.945
 calculate_rho_elec                 128  8.7    0.088    0.106   12.873   12.944
 init_scf_run                        11  5.9    0.000    0.001   12.100   12.101
 scf_env_initial_rho_setup           11  6.9    0.000    0.001   12.099   12.101
 cp_fm_cholesky_invert               11 10.9   11.875   11.909   11.875   11.909
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.275   11.667
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   11.154   11.187
 cp_fm_diag_elpa_base                83 14.4   10.979   11.018   11.143   11.172
 multiply_cannon_metrocomm4       27577 15.6    0.107    0.122    3.903   10.949
 dbcsr_mm_accdrv_process          62242 16.2    5.486    6.484   10.216   10.789
 mp_irecv_dv                      69486 16.3    3.687   10.533    3.687   10.533
 make_images_data                  5014 15.6    0.067    0.077    8.378   10.388
 hybrid_alltoall_any               5200 16.5    0.352    1.552    7.305   10.134
 wfi_extrapolate                     11  7.9    0.001    0.003    8.210    8.210
 grid_integrate_task_list           128 12.3    7.172    7.468    7.172    7.468
 fft_wrap_pw1pw2                   1291 11.7    0.019    0.023    7.286    7.382
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.297    7.114
 density_rs2pw                      128  9.7    0.006    0.006    6.432    6.931
 calculate_dm_sparse                128  9.5    0.001    0.001    6.646    6.813
 fft_wrap_pw1pw2_140                523 12.2    0.249    0.257    6.419    6.504
 mp_sum_l                          7950 12.9    4.159    6.486    4.159    6.486
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.288    6.298
 fft3d_ps                          1291 13.7    2.764    2.935    5.739    5.808
 mp_alltoall_d11v                  2415 14.1    4.744    5.640    4.744    5.640
 cp_fm_cholesky_decompose            22 10.9    5.535    5.599    5.535    5.599
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.291    5.504
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.371    5.449
 grid_collocate_task_list           128  9.7    5.004    5.331    5.004    5.331
 mp_allgather_i34                  2507 14.6    1.919    5.014    1.919    5.014
 potential_pw2rs                    128 12.3    0.015    0.017    4.120    4.134
 mp_sum_d                          4483 12.1    2.706    4.107    2.706    4.107
 dbcsr_complete_redistribute        395 12.7    0.717    0.880    3.192    3.867
 calculate_first_density_matrix       1  7.0    0.000    0.001    3.701    3.709
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.633    3.699
 qs_energies_init_hamiltonians       11  5.9    0.006    0.027    3.664    3.665
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=182.788000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=807.181818, yerr=0.833196
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               1.037435E+09
 # 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             3999                  67815.
 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    0.053    0.088  167.809  167.810
 qs_mol_dyn_low                       1  2.0    0.037    0.150  167.208  167.221
 qs_forces                           11  3.9    0.043    0.047  166.930  166.965
 qs_energies                         11  4.9    0.007    0.048  160.403  160.441
 scf_env_do_scf                      11  5.9    0.001    0.003  144.163  144.164
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.009  115.643  115.643
 velocity_verlet                     10  3.0    0.019    0.065  105.004  105.025
 dbcsr_multiply_generic            2507 12.6    0.189    0.241   81.507   82.542
 qs_scf_new_mos                     117  7.6    0.001    0.001   79.394   79.858
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   79.394   79.857
 ot_scf_mini                        117  9.6    0.004    0.005   75.236   75.719
 multiply_cannon                   2507 13.6    0.508    0.529   61.926   66.475
 multiply_cannon_loop              2507 14.6    1.131    1.193   59.282   61.805
 ot_mini                            117 10.6    0.001    0.001   42.317   42.805
 mp_waitall_1                    170520 16.6   24.527   33.931   24.527   33.931
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.040   30.655
 qs_ks_build_kohn_sham_matrix       128  9.3    0.019    0.047   30.039   30.655
 init_scf_loop                       11  6.9    0.010    0.033   28.419   28.420
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.121   27.681
 multiply_cannon_multrec          20056 15.6   13.010   16.327   22.514   25.866
 prepare_preconditioner              11  7.9    0.000    0.000   24.440   24.498
 make_preconditioner                 11  8.9    0.000    0.001   24.440   24.498
 multiply_cannon_metrocomm3       20056 15.6    0.061    0.064   15.332   24.214
 make_full_inverse_cholesky          11  9.9    0.004    0.030   22.472   23.443
 qs_ot_get_derivative               117 11.6    0.001    0.002   22.729   23.213
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.751   20.718
 apply_single                       128 13.6    0.001    0.001   19.750   20.718
 ot_diis_step                       117 11.6    0.018    0.018   19.481   19.481
 qs_ot_get_p                        128 10.4    0.001    0.002   18.356   18.904
 make_m2s                          5014 13.6    0.079    0.085   14.583   15.439
 make_images                       5014 14.6    1.136    1.222   14.351   15.207
 multiply_cannon_sync_h2d         20056 15.6   13.619   15.173   13.619   15.173
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   14.168   14.177
 sum_up_and_integrate               128 10.3    0.002    0.003   13.563   13.590
 integrate_v_rspace                 128 11.3    0.003    0.004   13.504   13.529
 cp_dbcsr_syevd                      83 12.4    0.006    0.007   13.123   13.123
 qs_rho_update_rho_low              128  7.7    0.001    0.001   12.787   12.826
 calculate_rho_elec                 128  8.7    0.132    0.146   12.787   12.825
 cp_fm_cholesky_invert               11 10.9   11.658   11.678   11.658   11.678
 init_scf_run                        11  5.9    0.000    0.001   10.969   10.969
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   10.968   10.969
 make_images_data                  5014 15.6    0.063    0.073    8.731    9.984
 cp_fm_diag_elpa                     83 13.4    0.001    0.001    9.761    9.779
 cp_fm_diag_elpa_base                83 14.4    9.515    9.585    9.756    9.774
 multiply_cannon_metrocomm4       17549 15.6    0.067    0.078    3.524    9.625
 hybrid_alltoall_any               5200 16.5    0.452    2.074    7.615    9.370
 mp_irecv_dv                      50230 16.2    3.390    9.360    3.390    9.360
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    8.953    9.317
 dbcsr_mm_accdrv_process          41502 16.2    5.808    6.116    8.959    9.126
 grid_integrate_task_list           128 12.3    7.313    7.820    7.313    7.820
 fft_wrap_pw1pw2                   1291 11.7    0.019    0.025    7.400    7.501
 wfi_extrapolate                     11  7.9    0.002    0.012    7.273    7.273
 density_rs2pw                      128  9.7    0.005    0.006    6.272    6.677
 fft_wrap_pw1pw2_140                523 12.2    0.285    0.292    6.540    6.656
 calculate_dm_sparse                128  9.5    0.001    0.001    5.873    5.962
 cp_fm_cholesky_decompose            22 10.9    5.858    5.909    5.858    5.909
 fft3d_ps                          1291 13.7    2.758    2.979    5.706    5.776
 grid_collocate_task_list           128  9.7    5.163    5.626    5.163    5.626
 dbcsr_complete_redistribute        395 12.7    1.032    1.095    4.390    5.539
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.527    5.535
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.571    5.232
 cp_fm_upper_to_full                105 14.8    3.913    4.940    3.913    4.940
 mp_alltoall_d11v                  2415 14.1    4.512    4.921    4.512    4.921
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.591    4.758
 mp_sum_l                          7950 12.9    3.187    4.498    3.187    4.498
 copy_fm_to_dbcsr                   209 11.7    0.002    0.003    3.224    4.361
 mp_allgather_i34                  2507 14.6    1.136    4.173    1.136    4.173
 potential_pw2rs                    128 12.3    0.020    0.022    4.036    4.047
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.959    3.992
 qs_energies_init_hamiltonians       11  5.9    0.001    0.008    3.885    3.915
 calculate_first_density_matrix       1  7.0    0.001    0.005    3.507    3.509
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.428    3.482
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=167.810000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=986.090909, yerr=5.333506
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410024443904       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444712984576       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796586E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.320340E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705502176       0.0%      0.0%    100.0%
 number of processed stacks               5927808       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1131.2
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.099092E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1133160
 MPI messages size (bytes):
  total size                         2.008142E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.772161E+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              315952              35695099904
    131072 < size <=  4194304              709496             778939400192
   4194304 < size <= 16777216               69840             660837893360
  16777216 < size                           30480             532676608000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4010                  67627.
 MP_Allreduce        11085                   1083.
 MP_Sync                86
 MP_Alltoall          1700               12496381.
 MP_SendRecv          5842                  75008.
 MP_ISendRecv         5842                  75008.
 MP_Wait             22272
 MP_ISend            14840                 244848.
 MP_IRecv            14840                 244848.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.028    0.042  176.611  176.611
 qs_mol_dyn_low                       1  2.0    0.003    0.005  176.128  176.142
 qs_forces                           11  3.9    0.004    0.004  175.983  175.989
 qs_energies                         11  4.9    0.008    0.010  168.890  168.899
 scf_env_do_scf                      11  5.9    0.001    0.001  151.311  151.328
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.009  114.396  114.397
 velocity_verlet                     10  3.0    0.002    0.002  113.994  113.998
 dbcsr_multiply_generic            2485 12.5    0.187    0.192   80.306   80.896
 qs_scf_new_mos                     116  7.6    0.001    0.001   79.083   79.374
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   79.082   79.373
 ot_scf_mini                        116  9.6    0.003    0.003   74.568   74.852
 multiply_cannon                   2485 13.5    0.566    0.604   55.577   58.529
 multiply_cannon_loop              2485 14.5    1.821    1.915   51.958   53.318
 ot_mini                            116 10.6    0.001    0.001   42.583   42.856
 init_scf_loop                       11  6.9    0.000    0.001   36.788   36.789
 prepare_preconditioner              11  7.9    0.000    0.000   32.726   32.751
 make_preconditioner                 11  8.9    0.000    0.000   32.726   32.751
 make_full_inverse_cholesky          11  9.9    0.017    0.021   27.956   31.525
 multiply_cannon_multrec          29820 15.5   13.607   18.780   26.673   31.417
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.031   29.243
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.018   29.030   29.242
 mp_waitall_1                    146592 16.7   16.913   26.378   16.913   26.378
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.185   26.371
 qs_ot_get_derivative               116 11.6    0.001    0.002   22.889   23.179
 make_m2s                          4970 13.5    0.092    0.095   20.453   21.403
 make_images                       4970 14.5    1.987    2.214   20.158   21.108
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   19.241   19.755
 apply_single                       127 13.6    0.001    0.001   19.241   19.755
 ot_diis_step                       116 11.6    0.017    0.019   19.571   19.572
 qs_ot_get_p                        127 10.4    0.002    0.002   18.163   18.470
 multiply_cannon_metrocomm3       29820 15.5    0.049    0.052    6.195   14.718
 qs_ot_p2m_diag                      82 11.4    0.338    0.385   14.099   14.154
 sum_up_and_integrate               127 10.3    0.002    0.003   13.513   13.540
 integrate_v_rspace                 127 11.3    0.003    0.004   13.454   13.482
 dbcsr_mm_accdrv_process          61748 16.2    8.486    9.375   12.636   13.185
 qs_rho_update_rho_low              127  7.7    0.001    0.001   12.956   13.000
 calculate_rho_elec                 127  8.7    0.173    0.188   12.955   13.000
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   12.710   12.711
 cp_fm_upper_to_full                104 14.8    8.722   12.413    8.722   12.413
 make_images_data                  4970 15.5    0.065    0.071   10.928   12.409
 cp_fm_cholesky_invert               11 10.9   11.982   12.004   11.982   12.004
 hybrid_alltoall_any               5155 16.4    0.528    2.210    9.838   11.794
 init_scf_run                        11  5.9    0.002    0.037   11.579   11.580
 scf_env_initial_rho_setup           11  6.9    0.030    0.037   11.577   11.580
 multiply_cannon_sync_h2d         29820 15.5   10.369   10.924   10.369   10.924
 dbcsr_complete_redistribute        393 12.7    1.409    1.494    7.544   10.388
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.534    9.733
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.516    9.529
 cp_fm_diag_elpa_base                82 14.4    9.040    9.168    9.509    9.520
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    6.152    8.977
 grid_integrate_task_list           127 12.3    7.443    7.898    7.443    7.898
 fft_wrap_pw1pw2                   1281 11.7    0.018    0.023    7.622    7.677
 wfi_extrapolate                     11  7.9    0.001    0.001    7.508    7.508
 transfer_fm_to_dbcsr                11  9.9    0.003    0.011    4.748    7.497
 multiply_cannon_metrocomm4       24850 15.5    0.079    0.090    2.762    7.121
 mp_alltoall_i22                    712 14.1    4.115    6.911    4.115    6.911
 mp_irecv_dv                      75445 16.2    2.605    6.839    2.605    6.839
 fft_wrap_pw1pw2_140                519 12.2    0.319    0.328    6.749    6.827
 density_rs2pw                      127  9.7    0.005    0.005    6.120    6.528
 calculate_dm_sparse                127  9.5    0.001    0.001    6.311    6.390
 cp_fm_cholesky_decompose            22 10.9    5.967    6.016    5.967    6.016
 fft3d_ps                          1281 13.7    2.903    2.955    5.836    5.869
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.641    5.710
 grid_collocate_task_list           127  9.7    5.242    5.625    5.242    5.625
 mp_alltoall_d11v                  2401 14.1    4.871    5.603    4.871    5.603
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.503    4.566
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.417    4.499
 qs_energies_init_hamiltonians       11  5.9    0.004    0.004    4.455    4.455
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.225    4.296
 potential_pw2rs                    127 12.3    0.022    0.022    3.890    3.900
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.842    3.873
 dbcsr_special_finalize           12425 15.5    0.066    0.068    3.509    3.647
 mp_allgather_i34                  2485 14.5    1.696    3.603    1.696    3.603
 dbcsr_merge_single_wm            12425 16.5    0.323    0.339    3.418    3.556
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.230    3.536
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=176.611000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1042.272727, yerr=12.225836
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.865088E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks               1960712       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3445.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.435787E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  240672
 MPI messages size (bytes):
  total size                         1.331455E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.532237E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              113904              59718500352
   4194304 < size <= 16777216              104976             550376570880
  16777216 < size                           20208             721350092304
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8931                     51.
 MP_Alltoall          9654                 755071.
 MP_ISend            40068                2102572.
 MP_IRecv            40068                2101675.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3999                  67810.
 MP_Allreduce        11057                   1167.
 MP_Sync                87
 MP_Alltoall          1712               18838210.
 MP_SendRecv          3840                 122880.
 MP_ISendRecv         3840                 122880.
 MP_Wait             16122
 MP_ISend            10680                 423556.
 MP_IRecv            10680                 423556.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.067    0.078  164.303  164.303
 qs_mol_dyn_low                       1  2.0    0.003    0.003  163.711  163.739
 qs_forces                           11  3.9    0.004    0.004  163.605  163.612
 qs_energies                         11  4.9    0.003    0.004  156.232  156.239
 scf_env_do_scf                      11  5.9    0.001    0.001  138.376  138.385
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  107.706  107.708
 velocity_verlet                     10  3.0    0.017    0.018  106.006  106.010
 dbcsr_multiply_generic            2507 12.6    0.184    0.191   72.109   72.474
 qs_scf_new_mos                     117  7.6    0.001    0.001   71.576   71.661
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   71.575   71.661
 ot_scf_mini                        117  9.6    0.003    0.004   67.171   67.263
 multiply_cannon                   2507 13.6    0.558    0.574   53.729   56.598
 multiply_cannon_loop              2507 14.6    0.811    0.845   50.656   51.471
 ot_mini                            117 10.6    0.001    0.001   37.537   37.633
 mp_waitall_1                    125778 16.7   24.593   30.789   24.593   30.789
 init_scf_loop                       11  6.9    0.001    0.001   30.512   30.514
 rebuild_ks_matrix                  128  8.3    0.001    0.001   28.940   29.044
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.017   28.939   29.044
 prepare_preconditioner              11  7.9    0.000    0.000   26.689   26.701
 make_preconditioner                 11  8.9    0.000    0.000   26.689   26.701
 qs_ks_update_qs_env                128  7.6    0.001    0.001   26.393   26.489
 make_full_inverse_cholesky          11  9.9    0.022    0.028   24.812   25.066
 multiply_cannon_multrec          10028 15.6   10.346   15.911   18.100   22.179
 qs_ot_get_derivative               117 11.6    0.002    0.002   20.356   20.437
 multiply_cannon_metrocomm3       10028 15.6    0.025    0.027   12.904   20.111
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   17.259   17.429
 apply_single                       128 13.6    0.001    0.001   17.259   17.428
 ot_diis_step                       117 11.6    0.020    0.020   17.106   17.106
 qs_ot_get_p                        128 10.4    0.002    0.002   16.958   17.079
 make_m2s                          5014 13.6    0.063    0.068   14.512   15.418
 make_images                       5014 14.6    2.172    2.594   14.207   15.109
 cp_fm_cholesky_invert               11 10.9   14.709   14.720   14.709   14.720
 sum_up_and_integrate               128 10.3    0.002    0.002   13.773   13.815
 integrate_v_rspace                 128 11.3    0.004    0.004   13.712   13.756
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.422   13.485
 calculate_rho_elec                 128  8.7    0.257    0.268   13.421   13.484
 qs_ot_p2m_diag                      83 11.4    0.496    0.503   13.276   13.293
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   12.033   12.071
 multiply_cannon_sync_h2d         10028 15.6   10.739   11.102   10.739   11.102
 init_scf_run                        11  5.9    0.000    0.004   11.010   11.010
 scf_env_initial_rho_setup           11  6.9    0.003    0.004   11.010   11.010
 make_images_data                  5014 15.6    0.057    0.067    8.248    9.645
 hybrid_alltoall_any               5200 16.5    0.848    3.799    8.127    9.302
 cp_fm_diag_elpa                     83 13.4    0.000    0.000    9.122    9.133
 cp_fm_diag_elpa_base                83 14.4    8.887    8.954    9.117    9.129
 dbcsr_mm_accdrv_process          20762 16.1    3.273    4.367    7.402    8.151
 fft_wrap_pw1pw2                   1291 11.7    0.017    0.019    8.047    8.084
 grid_integrate_task_list           128 12.3    7.786    7.998    7.786    7.998
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003    7.939    7.993
 fft_wrap_pw1pw2_140                523 12.2    0.435    0.441    7.097    7.142
 wfi_extrapolate                     11  7.9    0.001    0.001    7.108    7.108
 multiply_cannon_metrocomm1       10028 15.6    0.030    0.031    4.213    7.038
 density_rs2pw                      128  9.7    0.005    0.005    6.142    6.613
 cp_fm_cholesky_decompose            22 10.9    6.474    6.518    6.474    6.518
 calculate_dm_sparse                128  9.5    0.001    0.001    6.178    6.265
 fft3d_ps                          1291 13.7    3.132    3.259    6.005    6.023
 grid_collocate_task_list           128  9.7    5.575    5.957    5.575    5.957
 multiply_cannon_metrocomm4        7521 15.6    0.025    0.029    1.865    5.635
 mp_irecv_dv                      28860 15.9    1.823    5.542    1.823    5.542
 dbcsr_complete_redistribute        395 12.7    2.008    2.043    5.100    5.389
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.290    5.330
 qs_energies_init_hamiltonians       11  5.9    0.010    0.014    5.311    5.311
 mp_alltoall_d11v                  2415 14.1    4.571    4.974    4.571    4.974
 mp_allgather_i34                  2507 14.6    1.252    4.479    1.252    4.479
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.154    4.211
 potential_pw2rs                    128 12.3    0.025    0.026    3.942    3.950
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.581    3.873
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.584    3.677
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    3.628    3.675
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.645    3.651
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    3.472    3.557
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.243    3.544
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.451    3.458
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=164.303000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1343.636364, yerr=28.620631
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_performance_tests/20/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        1973537472512       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                        94.243758E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.787404E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806547744       0.0%      0.0%    100.0%
 number of processed stacks               1982128       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3434.0
 marketing flops                   145.661668E+12
 -------------------------------------------------------------------------------
 # multiplications                           2534
 max memory usage/rank               2.938794E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101360
 MPI messages size (bytes):
  total size                         1.145137E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.297725E+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               45848              35601252352
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592466352
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4050                  67902.
 MP_Allreduce        11184                   1500.
 MP_Sync                88
 MP_Alltoall          1724               36993632.
 MP_SendRecv          1806                 218624.
 MP_ISendRecv         1806                 218624.
 MP_Wait              9876
 MP_ISend             6456                1080169.
 MP_IRecv             6456                1080169.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.088    0.162  248.958  248.959
 qs_mol_dyn_low                       1  2.0    0.003    0.003  248.203  248.260
 qs_forces                           11  3.9    0.005    0.005  247.035  247.037
 qs_energies                         11  4.9    0.002    0.002  238.269  238.275
 scf_env_do_scf                      11  5.9    0.001    0.001  215.042  215.055
 velocity_verlet                     10  3.0    0.006    0.029  172.939  173.078
 scf_env_do_scf_inner_loop          118  6.6    0.012    0.016  131.513  131.516
 qs_scf_new_mos                     118  7.6    0.001    0.001   88.568   88.630
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   88.568   88.629
 ot_scf_mini                        118  9.6    0.003    0.004   83.534   83.574
 dbcsr_multiply_generic            2534 12.6    0.218    0.227   82.988   83.443
 init_scf_loop                       11  6.9    0.001    0.001   83.219   83.224
 prepare_preconditioner              11  7.9    0.000    0.000   78.504   78.515
 make_preconditioner                 11  8.9    0.000    0.000   78.504   78.515
 make_full_inverse_cholesky          11  9.9    0.038    0.039   61.826   75.749
 multiply_cannon                   2534 13.6    0.685    0.712   59.500   60.938
 multiply_cannon_loop              2534 14.6    1.057    1.087   55.450   56.778
 cp_fm_upper_to_full                106 14.8   34.374   49.453   34.374   49.453
 ot_mini                            118 10.6    0.001    0.001   44.592   44.650
 rebuild_ks_matrix                  129  8.3    0.001    0.001   33.837   33.873
 qs_ks_build_kohn_sham_matrix       129  9.3    0.018    0.018   33.836   33.873
 mp_waitall_1                    104780 16.8   28.096   32.347   28.096   32.347
 qs_ks_update_qs_env                129  7.6    0.001    0.001   31.506   31.542
 dbcsr_complete_redistribute        397 12.7    3.836    3.945   22.794   31.362
 copy_fm_to_dbcsr                   210 11.7    0.001    0.002   19.163   27.608
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   16.635   24.962
 qs_ot_get_derivative               118 11.6    0.002    0.002   24.616   24.653
 qs_ot_get_p                        129 10.4    0.002    0.002   23.951   24.038
 mp_alltoall_i22                    720 14.1   14.376   22.991   14.376   22.991
 make_m2s                          5068 13.6    0.075    0.078   18.820   20.278
 multiply_cannon_metrocomm3       10136 15.6    0.025    0.026   18.827   20.182
 ot_diis_step                       118 11.6    0.022    0.022   19.936   19.936
 qs_ot_p2m_diag                      84 11.4    0.890    0.894   19.834   19.866
 make_images                       5068 14.6    3.134    3.349   18.338   19.798
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.208   19.330
 apply_single                       129 13.6    0.001    0.001   19.208   19.329
 multiply_cannon_multrec          10136 15.6   10.471   12.373   18.549   18.619
 cp_fm_cholesky_invert               11 10.9   18.369   18.381   18.369   18.381
 cp_dbcsr_syevd                      84 12.4    0.006    0.006   18.022   18.023
 qs_rho_update_rho_low              129  7.7    0.001    0.001   15.854   15.916
 calculate_rho_elec                 129  8.7    0.486    0.486   15.853   15.915
 sum_up_and_integrate               129 10.3    0.002    0.002   15.748   15.835
 integrate_v_rspace                 129 11.3    0.004    0.005   15.684   15.771
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   14.787   14.789
 cp_fm_diag_elpa_base                84 14.4   11.918   12.944   14.783   14.783
 multiply_cannon_sync_h2d         10136 15.6   14.418   14.450   14.418   14.450
 hybrid_alltoall_any               5255 16.5    1.334    3.128   10.799   12.902
 init_scf_run                        11  5.9    0.000    0.001   12.802   12.802
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.801   12.802
 make_images_data                  5068 15.6    0.064    0.068   10.587   12.738
 fft_wrap_pw1pw2                   1301 11.7    0.020    0.020   10.031   10.046
 qs_ot_get_derivative_diag           78 12.4    0.002    0.003    9.827    9.853
 dbcsr_mm_accdrv_process          20954 16.1    4.374    6.327    7.822    9.764
 fft_wrap_pw1pw2_140                527 12.2    0.830    0.833    8.877    8.903
 wfi_extrapolate                     11  7.9    0.001    0.001    8.847    8.847
 grid_integrate_task_list           129 12.3    8.614    8.811    8.614    8.811
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    8.181    8.182
 cp_fm_cholesky_decompose            22 10.9    7.393    7.450    7.393    7.450
 fft3d_ps                          1301 13.7    4.011    4.033    7.298    7.318
 mp_alltoall_d11v                  2429 14.1    7.124    7.240    7.124    7.240
 calculate_dm_sparse                129  9.5    0.001    0.001    7.097    7.166
 density_rs2pw                      129  9.7    0.005    0.005    6.890    6.946
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.524    6.580
 grid_collocate_task_list           129  9.7    6.457    6.539    6.457    6.539
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004    6.294    6.438
 qs_env_update_s_mstruct             11  6.9    0.001    0.001    5.042    5.280
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.591    4.984
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=248.959000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2634.000000, yerr=151.647318
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               1.262871E+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             1033                 290947.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54
 MP_SendRecv           285                  19200.
 MP_ISendRecv          285                  19200.
 MP_Wait              1017
 MP_ISend              642                 197829.
 MP_IRecv              642                 197607.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.036   85.792   85.794
 qs_energies                          1  2.0    0.000    0.000   85.209   85.221
 ls_scf                               1  3.0    0.002    0.017   84.195   84.206
 dbcsr_multiply_generic             111  6.7    0.015    0.016   72.975   73.165
 multiply_cannon                    111  7.7    0.018    0.020   56.038   57.044
 multiply_cannon_loop               111  8.7    0.231    0.249   52.606   53.788
 ls_scf_main                          1  4.0    0.000    0.002   52.650   52.652
 density_matrix_trs4                  2  5.0    0.002    0.003   47.074   47.149
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.473   28.474
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.261   27.314
 mp_waitall_1                     11031 10.9   22.499   26.021   22.499   26.021
 matrix_sqrt_Newton_Schulz            2  6.5    0.006    0.026   25.149   25.169
 multiply_cannon_multrec           2664  9.7    8.172    9.005   15.630   17.430
 multiply_cannon_sync_h2d          2664  9.7   13.623   15.161   13.623   15.161
 multiply_cannon_metrocomm1        2664  9.7    0.011    0.012    9.704   13.800
 make_m2s                           222  7.7    0.009    0.013   13.257   13.721
 make_images                        222  8.7    0.101    0.111   13.235   13.700
 make_images_data                   222  9.7    0.005    0.006    7.771    8.352
 multiply_cannon_metrocomm3        2664  9.7    0.010    0.012    5.374    8.247
 hybrid_alltoall_any                227 10.6    0.219    1.849    6.677    8.202
 dbcsr_mm_accdrv_process           4760 10.4    0.591    0.707    7.072    8.083
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.280    7.202    6.280    7.202
 calculate_norms                   4752  9.8    5.532    6.175    5.532    6.175
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.053    5.272
 mp_sum_l                           887  5.1    3.135    4.878    3.135    4.878
 make_images_sizes                  222  9.7    0.000    0.000    0.765    3.771
 mp_alltoall_i44                    222 10.7    0.765    3.771    0.765    3.771
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.336    3.670
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.056    3.474
 mp_irecv_dv                       6231 10.9    2.039    3.440    2.039    3.440
 arnoldi_extremal                     4  6.8    0.000    0.000    3.264    3.301
 arnoldi_normal_ev                    4  7.8    0.005    0.024    3.264    3.301
 build_subspace                      16  8.4    0.009    0.012    3.138    3.140
 ls_scf_post                          1  4.0    0.000    0.001    3.070    3.082
 ls_scf_store_result                  1  5.0    0.000    0.000    2.862    2.913
 dbcsr_special_finalize             555  9.7    0.006    0.006    2.353    2.786
 dbcsr_merge_single_wm              555 10.7    0.456    0.573    2.344    2.777
 make_images_pack                   222  9.7    2.218    2.626    2.220    2.627
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.013    2.341    2.560
 dbcsr_sort_data                    658 11.4    2.148    2.529    2.148    2.529
 dbcsr_matrix_vector_mult_local     304 10.0    2.067    2.452    2.069    2.454
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.310    2.394
 buffer_matrices_ensure_size        222  8.7    1.749    2.042    1.749    2.042
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.843    1.845
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.833    1.835
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.006    1.833    1.835
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.794000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               2.195812E+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             1033                 301899.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.076   89.779   89.780
 qs_energies                          1  2.0    0.000    0.000   89.290   89.294
 ls_scf                               1  3.0    0.000    0.000   87.949   87.952
 dbcsr_multiply_generic             111  6.7    0.016    0.016   74.079   74.384
 multiply_cannon                    111  7.7    0.029    0.042   52.693   56.807
 ls_scf_main                          1  4.0    0.000    0.000   54.155   54.160
 multiply_cannon_loop               111  8.7    0.135    0.147   49.950   53.096
 density_matrix_trs4                  2  5.0    0.002    0.003   48.417   48.653
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.092   30.094
 mp_waitall_1                      9105 10.9   20.803   29.998   20.803   29.998
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.913   29.000
 multiply_cannon_multrec           1332  9.7   13.281   17.225   22.607   27.730
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.439   26.448
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.521   20.764
 make_m2s                           222  7.7    0.007    0.008   15.074   15.622
 make_images                        222  8.7    1.377    1.700   15.044   15.593
 dbcsr_mm_accdrv_process           4041 10.4    0.338    0.538    8.923   10.514
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.440    9.976    8.440    9.976
 make_images_data                   222  9.7    0.004    0.005    8.736    9.605
 hybrid_alltoall_any                227 10.6    0.542    2.585    8.123    9.252
 mp_sum_l                           887  5.1    4.853    7.901    4.853    7.901
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.191    7.822
 mp_irecv_dv                       3311 11.0    3.170    7.769    3.170    7.769
 calculate_norms                   2376  9.8    6.073    6.805    6.073    6.805
 multiply_cannon_sync_h2d          1332  9.7    4.857    6.202    4.857    6.202
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.626    6.088
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.072    5.332
 arnoldi_extremal                     4  6.8    0.000    0.000    4.676    4.694
 arnoldi_normal_ev                    4  7.8    0.057    0.070    4.676    4.694
 build_subspace                      16  8.4    0.014    0.021    4.366    4.369
 ls_scf_post                          1  4.0    0.000    0.000    3.702    3.705
 ls_scf_store_result                  1  5.0    0.000    0.000    3.409    3.525
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.138    3.380
 dbcsr_matrix_vector_mult_local     304 10.0    2.744    3.224    2.746    3.226
 mp_allgather_i34                   111  8.7    0.717    2.977    0.717    2.977
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.193    2.848
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.622    2.742
 dbcsr_data_new                    4174 10.1    2.127    2.425    2.127    2.425
 make_images_pack                   222  9.7    1.862    2.206    1.864    2.208
 dbcsr_sort_data                    436 11.2    1.841    2.076    1.841    2.076
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.881    1.883
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.868    1.870
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.001    1.868    1.870
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=89.780000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1812.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               2.864386E+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             1033                 300682.
 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    0.111    0.157   94.119   94.121
 qs_energies                          1  2.0    0.001    0.004   93.144   93.160
 ls_scf                               1  3.0    0.006    0.048   91.551   91.563
 dbcsr_multiply_generic             111  6.7    0.016    0.017   76.050   76.313
 ls_scf_main                          1  4.0    0.000    0.008   57.136   57.148
 multiply_cannon                    111  7.7    0.055    0.102   52.613   56.541
 multiply_cannon_loop               111  8.7    0.119    0.142   49.773   53.840
 density_matrix_trs4                  2  5.0    0.002    0.006   51.176   51.390
 mp_waitall_1                      7281 11.0   23.897   33.698   23.897   33.698
 ls_scf_init_scf                      1  4.0    0.001    0.008   30.707   30.732
 ls_scf_init_matrix_S                 1  5.0    0.001    0.004   29.371   29.464
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   26.844   26.857
 multiply_cannon_multrec            888  9.7   12.674   15.086   21.349   24.694
 multiply_cannon_metrocomm3         888  9.7    0.004    0.005   11.294   23.497
 make_m2s                           222  7.7    0.006    0.007   16.455   17.266
 make_images                        222  8.7    1.589    1.854   16.418   17.225
 make_images_data                   222  9.7    0.004    0.005    9.560   10.706
 hybrid_alltoall_any                227 10.6    0.642    2.956    9.094   10.343
 dbcsr_mm_accdrv_process           3754 10.4    0.328    0.495    8.180    9.412
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.724    8.917    7.724    8.917
 mp_sum_l                           887  5.1    5.332    8.887    5.332    8.887
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.446    7.527
 mp_irecv_dv                       2335 11.1    2.431    7.479    2.431    7.479
 multiply_cannon_sync_h2d           888  9.7    6.103    7.438    6.103    7.438
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.154    7.166
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.691    6.989
 arnoldi_extremal                     4  6.8    0.000    0.000    5.057    5.074
 arnoldi_normal_ev                    4  7.8    0.009    0.021    5.057    5.074
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.849    5.050
 build_subspace                      16  8.4    0.014    0.020    4.751    4.757
 calculate_norms                   1584  9.8    4.386    4.740    4.386    4.740
 mp_allgather_i34                   111  8.7    0.920    3.924    0.920    3.924
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.435    3.774
 ls_scf_post                          1  4.0    0.000    0.004    3.703    3.710
 dbcsr_matrix_vector_mult_local     304 10.0    3.028    3.613    3.030    3.615
 ls_scf_store_result                  1  5.0    0.000    0.000    3.420    3.513
 ls_scf_dm_to_ks                      2  5.0    0.000    0.006    2.848    2.956
 dbcsr_data_new                    4116  9.9    2.119    2.473    2.119    2.473
 make_images_sizes                  222  9.7    0.000    0.000    1.027    2.283
 mp_alltoall_i44                    222 10.7    1.027    2.283    1.027    2.283
 dbcsr_sort_data                    325 11.1    1.859    2.173    1.859    2.173
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.987    2.048
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.969    2.029
 qs_ks_build_kohn_sham_matrix         3  8.3    0.012    0.082    1.969    2.029
 make_images_pack                   222  9.7    1.651    1.894    1.654    1.898
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.121000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2280.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               3.390271E+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             1033                 301899.
 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    0.029    0.047   97.016   97.017
 qs_energies                          1  2.0    0.000    0.000   96.335   96.342
 ls_scf                               1  3.0    0.000    0.000   94.678   94.683
 dbcsr_multiply_generic             111  6.7    0.017    0.018   78.568   78.781
 ls_scf_main                          1  4.0    0.000    0.000   58.913   58.917
 multiply_cannon                    111  7.7    0.052    0.117   51.718   55.611
 density_matrix_trs4                  2  5.0    0.002    0.003   52.765   52.902
 multiply_cannon_loop               111  8.7    0.155    0.168   46.769   50.119
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.506   32.508
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.318   31.382
 mp_waitall_1                      6369 11.0   22.686   29.817   22.686   29.817
 matrix_sqrt_Newton_Schulz            2  6.5    0.002    0.005   28.845   28.856
 multiply_cannon_multrec           1332  9.7   14.161   17.265   22.128   25.225
 make_m2s                           222  7.7    0.008    0.009   21.128   22.353
 make_images                        222  8.7    3.144    3.624   21.076   22.299
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.004    9.183   16.427
 make_images_data                   222  9.7    0.004    0.005   11.761   13.302
 hybrid_alltoall_any                227 10.6    0.797    3.750   11.152   12.983
 dbcsr_mm_accdrv_process           3641 10.4    0.294    0.483    7.602    9.141
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.162    8.645    7.162    8.645
 mp_sum_l                           887  5.1    4.147    7.268    4.147    7.268
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.083    6.106
 multiply_cannon_sync_h2d          1332  9.7    5.498    6.051    5.498    6.051
 mp_irecv_dv                       3229 10.9    2.058    6.035    2.058    6.035
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.101    5.658
 arnoldi_extremal                     4  6.8    0.000    0.000    5.177    5.187
 arnoldi_normal_ev                    4  7.8    0.002    0.004    5.176    5.187
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.576    5.124
 build_subspace                      16  8.4    0.014    0.020    4.850    4.859
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.599    4.797
 calculate_norms                   2376  9.8    4.169    4.514    4.169    4.514
 mp_allgather_i34                   111  8.7    2.041    4.244    2.041    4.244
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.578    3.879
 dbcsr_matrix_vector_mult_local     304 10.0    3.195    3.698    3.197    3.700
 dbcsr_sort_data                    658 11.4    3.072    3.439    3.072    3.439
 ls_scf_post                          1  4.0    0.000    0.000    3.259    3.266
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.837    3.222
 dbcsr_merge_single_wm              555 10.7    0.539    0.668    2.828    3.214
 ls_scf_store_result                  1  5.0    0.000    0.000    3.011    3.065
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.973    3.029
 dbcsr_data_release               10477 10.7    1.587    2.474    1.587    2.474
 dbcsr_finalize                     304  7.8    0.049    0.061    1.798    1.985
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.017000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2783.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               4.838719E+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             1033                 300769.
 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    0.037    0.051   92.131   92.131
 qs_energies                          1  2.0    0.000    0.000   91.279   91.284
 ls_scf                               1  3.0    0.000    0.000   89.341   89.346
 dbcsr_multiply_generic             111  6.7    0.017    0.019   70.838   71.066
 ls_scf_main                          1  4.0    0.000    0.000   56.503   56.504
 multiply_cannon                    111  7.7    0.080    0.143   52.406   55.826
 multiply_cannon_loop               111  8.7    0.088    0.094   49.839   51.290
 density_matrix_trs4                  2  5.0    0.002    0.003   49.479   49.573
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.399   29.404
 mp_waitall_1                      5436 11.0   24.089   29.102   24.089   29.102
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.179   28.206
 matrix_sqrt_Newton_Schulz            2  6.5    0.004    0.026   26.095   26.110
 multiply_cannon_multrec            444  9.7   13.816   16.361   20.945   23.413
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.727   15.089
 make_m2s                           222  7.7    0.005    0.006   13.580   14.492
 make_images                        222  8.7    2.042    2.475   13.512   14.422
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    5.898   13.584
 hybrid_alltoall_any                227 10.6    0.803    3.838    8.082    9.694
 make_images_data                   222  9.7    0.003    0.004    8.284    9.576
 multiply_cannon_sync_h2d           444  9.7    6.739    8.378    6.739    8.378
 dbcsr_mm_accdrv_process           3003 10.4    0.358    0.401    6.825    7.933
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.453    7.534    6.453    7.534
 arnoldi_extremal                     4  6.8    0.000    0.000    5.917    5.936
 arnoldi_normal_ev                    4  7.8    0.043    0.069    5.917    5.935
 build_subspace                      16  8.4    0.015    0.019    5.469    5.478
 mp_sum_l                           887  5.1    2.840    5.041    2.840    5.041
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.491    4.686
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.180    4.402
 dbcsr_matrix_vector_mult_local     304 10.0    3.711    4.188    3.713    4.190
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.525    3.949
 mp_irecv_dv                       1241 11.2    1.511    3.920    1.511    3.920
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.961    3.880
 calculate_norms                    792  9.8    3.626    3.777    3.626    3.777
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.517    3.601
 mp_allgather_i34                   111  8.7    1.122    3.595    1.122    3.595
 ls_scf_post                          1  4.0    0.000    0.000    3.439    3.444
 make_images_sizes                  222  9.7    0.000    0.000    0.876    3.320
 mp_alltoall_i44                    222 10.7    0.875    3.320    0.875    3.320
 ls_scf_store_result                  1  5.0    0.000    0.000    3.230    3.265
 dbcsr_finalize                     304  7.8    0.062    0.076    2.223    2.346
 dbcsr_data_new                    4608  9.7    1.826    2.306    1.826    2.306
 dbcsr_merge_all                    275  8.9    0.481    0.537    2.075    2.180
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.041    2.042
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.009    2.009
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    2.008    2.009
 qs_energies_init_hamiltonians        1  3.0    0.004    0.017    1.923    1.923
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.131000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3804.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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               9.056199E+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             1033                 319197.
 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    0.085    0.109  105.726  105.726
 qs_energies                          1  2.0    0.000    0.000  104.273  104.285
 ls_scf                               1  3.0    0.000    0.000  101.288  101.300
 dbcsr_multiply_generic             111  6.7    0.023    0.027   75.074   75.225
 ls_scf_main                          1  4.0    0.000    0.000   63.743   63.744
 density_matrix_trs4                  2  5.0    0.002    0.003   54.959   55.036
 multiply_cannon                    111  7.7    0.141    0.216   48.598   50.816
 multiply_cannon_loop               111  8.7    0.098    0.100   45.603   46.032
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.709   33.710
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.150   32.167
 matrix_sqrt_Newton_Schulz            2  6.5    0.037    0.074   29.442   29.447
 mp_waitall_1                      4527 11.1   22.053   25.986   22.053   25.986
 make_m2s                           222  7.7    0.006    0.006   22.855   23.935
 make_images                        222  8.7    3.584    3.885   22.746   23.824
 multiply_cannon_multrec            444  9.7   17.888   18.584   22.570   23.297
 hybrid_alltoall_any                227 10.6    1.659    3.625   12.854   15.895
 make_images_data                   222  9.7    0.004    0.004   13.161   15.345
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.308   10.761
 multiply_cannon_sync_h2d           444  9.7    8.779    8.845    8.779    8.845
 arnoldi_extremal                     4  6.8    0.000    0.000    7.409    7.452
 arnoldi_normal_ev                    4  7.8    0.036    0.069    7.409    7.452
 build_subspace                      16  8.4    0.026    0.037    6.812    6.819
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.498    5.641
 dbcsr_matrix_vector_mult_local     304 10.0    5.078    5.381    5.080    5.384
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.891    5.154
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    4.893    4.985
 dbcsr_mm_accdrv_process           1814 10.4    0.267    0.359    4.496    4.627
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.160    4.294    4.160    4.294
 ls_scf_post                          1  4.0    0.000    0.000    3.836    3.847
 make_images_sizes                  222  9.7    0.000    0.000    1.517    3.837
 mp_alltoall_i44                    222 10.7    1.516    3.836    1.516    3.836
 ls_scf_store_result                  1  5.0    0.000    0.000    3.529    3.567
 mp_allgather_i34                   111  8.7    1.092    3.548    1.092    3.548
 calculate_norms                    792  9.8    3.248    3.280    3.248    3.280
 dbcsr_finalize                     304  7.8    0.082    0.089    3.095    3.180
 dbcsr_merge_all                    275  8.9    0.891    0.920    2.879    2.957
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.954    2.954
 dbcsr_complete_redistribute          5  7.6    1.428    1.476    2.748    2.856
 dbcsr_sort_data                    325 11.1    2.451    2.512    2.451    2.512
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.394    2.488
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.400    2.401
 dbcsr_data_new                    6591  9.6    1.845    2.354    1.845    2.354
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.333    2.334
 qs_ks_build_kohn_sham_matrix         3  8.3    0.036    0.053    2.333    2.334
 dbcsr_new_transposed                 4  7.5    0.244    0.253    2.307    2.323
 dbcsr_add_d                        103  6.2    0.000    0.000    2.133    2.214
 dbcsr_add_anytype                  103  7.2    0.860    0.895    2.132    2.214
 dbcsr_frobenius_norm                74  6.6    2.056    2.131    2.183    2.208
 dbcsr_data_release               12724 10.6    1.986    2.192    1.986    2.192
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.726000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7158.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/9dbea54b02bae51086f4cc159fb0e2da2f450cf9_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             585.703424E+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                  77937.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588                4452845.
 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    0.031    0.112  229.924  229.932
 qs_mol_dyn_low                       1  2.0    0.011    0.062  228.766  228.788
 qs_forces                            5  3.8    0.005    0.010  228.535  228.537
 qs_energies                          5  4.8    0.017    0.067  225.510  225.561
 scf_env_do_scf                       5  5.8    0.001    0.010  206.696  206.697
 scf_env_do_scf_inner_loop          105  6.6    0.005    0.085  181.944  181.971
 qs_scf_new_mos                     105  7.6    0.000    0.001  142.715  142.919
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  142.714  142.918
 dbcsr_multiply_generic            1445 12.2    0.125    0.134  138.102  138.541
 ot_scf_mini                        105  9.6    0.004    0.012  132.795  132.948
 multiply_cannon                   1445 13.2    0.274    0.287  118.826  121.191
 multiply_cannon_loop              1445 14.2    2.844    2.997  117.142  118.608
 velocity_verlet                      4  3.0    0.010    0.077  103.628  103.631
 ot_mini                            105 10.6    0.001    0.001   60.626   60.760
 mp_waitall_1                    488190 16.1   35.576   45.600   35.576   45.600
 multiply_cannon_multrec          69360 15.2   29.705   34.979   39.888   45.495
 qs_ot_get_p                        112 10.4    0.001    0.001   42.234   42.548
 qs_ot_get_derivative                55 11.6    0.001    0.008   38.774   38.921
 multiply_cannon_metrocomm3       69360 15.2    0.202    0.213   25.949   35.664
 multiply_cannon_sync_h2d         69360 15.2   29.108   33.653   29.108   33.653
 qs_ot_p2m_diag                      40 11.0    0.020    0.032   31.277   31.356
 rebuild_ks_matrix                  110  8.4    0.000    0.000   28.651   28.808
 qs_ks_build_kohn_sham_matrix       110  9.4    0.014    0.066   28.650   28.808
 cp_dbcsr_syevd                      40 12.0    0.002    0.003   28.020   28.022
 qs_ks_update_qs_env                112  7.6    0.001    0.001   26.293   26.452
 init_scf_loop                        7  6.6    0.001    0.018   24.715   24.718
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.033   23.305
 apply_single                        62 13.6    0.000    0.000   23.033   23.305
 cp_fm_syevd                         40 13.0    0.000    0.004   22.475   22.619
 ot_new_cg_direction                 55 11.6    0.001    0.001   21.069   21.069
 prepare_preconditioner               7  7.6    0.000    0.000   19.860   19.900
 make_preconditioner                  7  8.6    0.002    0.037   19.860   19.900
 cp_fm_redistribute_end              40 14.0    8.932   17.801    8.947   17.806
 cp_fm_syevd_base                    40 14.0    8.850   17.721    8.850   17.721
 qs_rho_update_rho_low              110  7.6    0.001    0.001   16.373   16.760
 calculate_rho_elec                 110  8.6    0.029    0.046   16.373   16.759
 init_scf_run                         5  5.8    0.000    0.002   16.216   16.217
 scf_env_initial_rho_setup            5  6.8    0.002    0.003   16.216   16.217
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.673   14.872
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   13.800   13.880
 mp_sum_l                          4764 12.2   12.368   13.128   12.368   13.128
 make_full_inverse_cholesky           7  9.6    0.000    0.001   12.494   12.565
 acc_transpose_blocks             69360 15.2    0.355    0.372   11.283   12.245
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.002   11.948   11.969
 calculate_dm_sparse                110  9.5    0.000    0.000   11.748   11.927
 multiply_cannon_metrocomm1       69360 15.2    0.097    0.103    4.964   11.867
 calculate_first_density_matrix       1  7.0    0.001    0.011   11.851   11.865
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.007   11.354   11.428
 density_rs2pw                      110  9.6    0.004    0.005   10.710   11.164
 dbcsr_mm_accdrv_process         154766 15.8    6.239    6.408   10.050   11.034
 fft_wrap_pw1pw2                   1425 12.5    0.019    0.025   10.734   10.925
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   10.662   10.751
 qs_vxc_create                      110 10.4    0.002    0.008    9.927    9.949
 check_diag                          80 13.5    8.652    8.960    9.545    9.734
 fft_wrap_pw1pw2_240                915 14.0    0.199    0.232    9.428    9.621
 acc_transpose_blocks_kernels     69360 16.2    0.853    0.930    8.516    9.387
 fft3d_pb                           915 15.0    2.256    2.441    8.383    8.589
 jit_kernel_transpose                 5 15.0    7.663    8.486    7.663    8.486
 sum_up_and_integrate                60 10.3    0.001    0.012    8.430    8.455
 integrate_v_rspace                  60 11.3    0.002    0.003    8.412    8.439
 cp_fm_cholesky_invert                7 10.6    8.314    8.332    8.314    8.332
 transfer_rs2pw                     445 10.6    0.008    0.010    7.759    8.234
 xc_rho_set_and_dset_create         110 12.4    0.073    0.109    6.991    7.228
 make_full_single_inverse             7  9.6    0.001    0.029    7.086    7.127
 make_m2s                          2890 13.2    0.079    0.091    6.509    7.125
 make_images                       2890 14.2    0.242    0.263    6.403    7.018
 xc_vxc_pw_create                    60 11.3    0.036    0.043    6.647    6.673
 xc_pw_derive                       510 13.4    0.005    0.006    5.797    5.858
 mp_alltoall_z22v                  2340 16.7    5.556    5.786    5.556    5.786
 mp_waitany                        7680 13.5    4.656    5.296    4.656    5.296
 potential_pw2rs                     60 12.3    0.002    0.003    4.663    4.708
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=229.932000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=557.200000, yerr=1.939072
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 9dbea54b02bae51086f4cc159fb0e2da2f450cf9
Summary: empty
Status: OK