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


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 GIT Revision: 14e431119277e2f0aa53cf24ac09b5860de697e5


################# 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 1.16.2, LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 25.01.2024
#
# \
   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; \
   ./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; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
#USE_DEEPMD     := 2.2.7
#USE_SIRIUS     := 7.5.2
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
#LIBVDWXC_VER   := 0.4.0
#SPFFT_VER      := 1.0.6
#SPLA_VER       := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/01
 job id: 51664280
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/02
 job id: 51664282
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/03
 job id: 51664283
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/04
 job id: 51664285
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/05
 job id: 51664287
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/06
 job id: 51664290
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/07
 job id: 51664295
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/08
 job id: 51664297
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/09
 job id: 51664299
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/10
 job id: 51664302
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/11
 job id: 51664305
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/12
 job id: 51664307
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/13
 job id: 51664309
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/14
 job id: 51664311
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/15
 job id: 51664313
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/16
 job id: 51664315
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/17
 job id: 51664318
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/18
 job id: 51664319
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/19
 job id: 51664320
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/20
 job id: 51664321
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/21
 job id: 51664322
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/22
 job id: 51664323
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/23
 job id: 51664325
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/24
 job id: 51664326
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/25
 job id: 51664330
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/26
 job id: 51664333
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/27
 job id: 51664334
 --- 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/14e431119277e2f0aa53cf24ac09b5860de697e5_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    0.019    0.034  136.016  136.017
 farming_run                          1  2.0  135.465  135.466  135.987  135.990
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.477865E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.009    0.029  115.797  115.797
 qs_energies                          1  2.0    0.001    0.001  115.587  115.590
 mp2_main                             1  3.0    0.000    0.000  113.388  113.392
 mp2_gpw_main                         1  4.0    0.027    0.033  112.339  112.342
 mp2_ri_gpw_compute_in                1  5.0    0.172    0.174   93.361   93.716
 mp2_ri_gpw_compute_in_loop           1  6.0    0.004    0.004   54.601   54.957
 mp2_eri_3c_integrate_gpw           272  7.0    0.151    0.162   41.006   46.066
 get_2c_integrals                     1  6.0    0.008    0.009   37.872   38.586
 integrate_v_rspace                 273  8.0    0.442    0.456   24.633   29.500
 pw_transfer                       6555 10.6    0.370    0.383   26.898   27.449
 fft_wrap_pw1pw2                   5465 11.4    0.044    0.047   25.526   26.145
 grid_integrate_task_list           273  9.0   20.535   25.872   20.535   25.872
 fft_wrap_pw1pw2_100               2178 12.4    0.029    0.031   23.039   23.642
 compute_2c_integrals                 1  7.0    0.002    0.002   19.661   19.662
 compute_2c_integrals_loop_lm         1  8.0    0.002    0.003   18.667   19.312
 mp2_eri_2c_integrate_gpw             1  9.0    2.374    2.431   18.666   19.308
 rpa_ri_compute_en                    1  5.0    0.020    0.038   18.874   19.077
 cp_fm_cholesky_decompose            12  8.2   18.212   18.917   18.212   18.917
 cholesky_decomp                      1  7.0    0.000    0.000   17.055   17.784
 fft3d_s                           5443 13.4   16.164   16.518   16.186   16.540
 ao_to_mo_and_store_B_mult_1        272  7.0   10.772   15.322   10.772   15.322
 calculate_wavefunction             272  8.0    5.366    5.505   12.292   12.998
 rpa_num_int                          1  6.0    0.001    0.017   10.761   10.771
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   10.711   10.714
 calc_mat_Q                           8  8.0    0.000    0.000    9.498    9.600
 contract_S_to_Q                      8  9.0    0.000    0.000    8.924    9.023
 calc_potential_gpw                 544  9.5    0.004    0.005    8.250    8.796
 parallel_gemm_fm                    14  9.1    0.000    0.000    8.524    8.616
 parallel_gemm_fm_cosma              14 10.1    8.523    8.616    8.523    8.616
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.121    8.528
 potential_pw2rs                    545 10.0    0.106    0.107    7.505    8.177
 collocate_single_gaussian          272 10.0    0.039    0.042    7.365    7.702
 create_integ_mat                     1  6.0    0.020    0.029    7.651    7.661
 array2fm                             1  7.0    0.000    0.000    6.629    7.077
 pw_scatter_s                      2720 13.7    4.338    4.461    4.338    4.461
 pw_gather_s                       2722 13.2    3.431    3.715    3.431    3.715
 array2fm_buffer_send                 1  8.0    2.866    3.133    2.866    3.133
 pw_poisson_solve                   545 10.5    1.121    1.188    2.204    2.484
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.341950, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2795.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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    0.036    0.047  524.479  524.480
 farming_run                          1  2.0  523.665  523.673  524.414  524.418
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.230733E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   61440
 MPI messages size (bytes):
  total size                         6.073508E+09
  min size                           0.000000E+00
  max size                         642.960000E+03
  average size                      98.852664E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               32004                        0
       128 < size <=     8192                1820                 14909440
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072               18640               1081442304
    131072 < size <=  4194304                8976               4977156096
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         1003                     44.
 MP_Alltoall          1797                 713538.
 MP_ISend             3686                  54943.
 MP_IRecv             3622                  54292.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              757                 478553.
 MP_Allreduce         2021                  21391.
 MP_Sync                37
 MP_Alltoall            77
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.031  319.559  319.560
 qs_energies                          1  2.0    0.003    0.024  319.335  319.336
 mp2_main                             1  3.0    0.000    0.000  204.051  204.055
 mp2_gpw_main                         1  4.0    0.047    0.072  202.974  202.979
 mp2_ri_gpw_compute_en                1  5.0    0.037    0.043  128.997  130.638
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.777    1.921  127.401  127.405
 scf_env_do_scf                       1  3.0    0.000    0.000  114.971  114.972
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.947  113.954
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.945  113.953
 qs_ks_build_kohn_sham_matrix         4  7.0    0.059    0.066  113.945  113.953
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.565  113.569
 integrate_four_center                4  9.0    0.153    0.466  113.564  113.568
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.464    0.503  111.343  111.976
 local_gemm                         172  8.0  110.879  111.498  110.879  111.498
 integrate_four_center_main           4 10.0    0.129    0.603  101.821  105.351
 integrate_four_center_bin          262 11.0  101.692  105.322  101.692  105.322
 init_scf_loop                        1  4.0    0.000    0.000   96.960   96.960
 mp2_ri_gpw_compute_in                1  5.0    0.067    0.092   73.831   74.794
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.002   53.680   54.642
 mp2_eri_3c_integrate_gpw            91  7.0    0.143    0.156   41.389   46.379
 integrate_v_rspace                  95  8.0    0.398    0.566   27.901   32.764
 pw_transfer                       2240 10.6    0.145    0.162   29.510   29.870
 fft_wrap_pw1pw2                   1868 11.4    0.017    0.020   28.517   28.907
 ao_to_mo_and_store_B_mult_1         91  7.0   10.623   28.727   10.623   28.727
 grid_integrate_task_list            95  9.0   23.291   28.368   23.291   28.368
 fft_wrap_pw1pw2_100                730 12.4    0.013    0.014   26.258   26.563
 get_2c_integrals                     1  6.0    0.000    0.000   20.021   20.087
 compute_2c_integrals                 1  7.0    0.002    0.003   19.001   19.009
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.636   18.861
 mp2_eri_2c_integrate_gpw             1  9.0    1.740    1.883   18.635   18.860
 fft3d_s                           1823 13.4   18.483   18.797   18.497   18.811
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.001   18.010   18.010
 calculate_wavefunction              91  8.0    2.006    2.035    9.611    9.817
 mp2_ri_gpw_compute_en_comm          22  7.0    0.486    0.508    8.193    9.750
 potential_pw2rs                    186 10.0    0.033    0.034    8.426    9.026
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.000    0.001    8.155    8.503
 calc_potential_gpw                 182  9.5    0.002    0.002    7.921    8.123
 collocate_single_gaussian           91 10.0    0.016    0.020    7.757    7.946
 mp_sendrecv_dm3                   2068  8.0    6.262    7.836    6.262    7.836
 mp_sync                             37 10.5    3.734    6.978    3.734    6.978
 integrate_four_center_load           4 10.0    0.000    0.000    6.774    6.779
 hfx_load_balance                     1 11.0    0.000    0.000    6.774    6.779
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=202.972806, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1491.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             444.665856E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 9436608
 MPI messages size (bytes):
  total size                       333.233553E+09
  min size                           0.000000E+00
  max size                         315.840000E+03
  average size                      35.312852E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             4913240                        0
       128 < size <=     8192             1155432               9465298944
      8192 < size <=    32768             1984512              54190407680
     32768 < size <=   131072              551296              42776657920
    131072 < size <=  4194304              832128             226802306368
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3683                  62379.
 MP_Allreduce        10329                    270.
 MP_Sync               530
 MP_Alltoall          2083
 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    0.049    0.079   54.151   54.153
 qs_mol_dyn_low                       1  2.0    0.015    0.043   53.549   53.562
 qs_forces                           11  3.9    0.002    0.003   53.266   53.274
 qs_energies                         11  4.9    0.006    0.009   51.758   51.786
 scf_env_do_scf                      11  5.9    0.000    0.001   45.102   45.102
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   43.013   43.014
 dbcsr_multiply_generic            2286 12.5    0.098    0.102   33.089   33.489
 qs_scf_new_mos                     108  7.5    0.000    0.001   33.051   33.362
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   33.050   33.362
 ot_scf_mini                        108  9.5    0.002    0.002   31.396   31.608
 multiply_cannon                   2286 13.5    0.186    0.194   26.138   27.437
 multiply_cannon_loop              2286 14.5    1.811    1.902   25.483   26.826
 velocity_verlet                     10  3.0    0.042    0.135   25.865   25.874
 ot_mini                            108 10.5    0.001    0.001   18.664   18.923
 qs_ot_get_derivative               108 11.5    0.001    0.001   15.674   15.857
 mp_waitall_1                    245248 16.5    8.152   14.038    8.152   14.038
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.078    5.812   12.633
 multiply_cannon_multrec          54864 15.5    3.669    5.810    7.834   11.212
 qs_ot_get_p                        119 10.4    0.004    0.014    8.053    8.384
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.814    7.977
 qs_ks_build_kohn_sham_matrix       119  9.3    0.011    0.027    7.813    7.977
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.880    7.030
 mp_sum_l                          7287 12.8    5.085    6.688    5.085    6.688
 multiply_cannon_sync_h2d         54864 15.5    5.207    6.452    5.207    6.452
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    5.442    5.846
 dbcsr_mm_accdrv_process          76910 16.1    1.834    2.897    4.078    5.821
 qs_ot_p2m_diag                      50 11.0    0.004    0.008    5.281    5.327
 init_scf_run                        11  5.9    0.000    0.001    5.277    5.277
 scf_env_initial_rho_setup           11  6.9    0.002    0.004    5.277    5.277
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    4.992    5.104
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.458    4.459
 sum_up_and_integrate               119 10.3    0.001    0.003    4.411    4.417
 integrate_v_rspace                 119 11.3    0.002    0.003    4.400    4.407
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.258    4.258
 cp_fm_redistribute_end              50 14.0    2.171    4.232    2.177    4.235
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.096    4.197
 calculate_rho_elec                 119  8.7    0.011    0.017    4.096    4.197
 cp_fm_diag_elpa_base                50 14.0    2.052    4.139    2.056    4.146
 calculate_dm_sparse                119  9.5    0.000    0.000    3.098    3.252
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.905    3.088
 apply_single                       119 13.6    0.000    0.000    2.905    3.088
 calculate_first_density_matrix       1  7.0    0.003    0.025    3.068    3.076
 jit_kernel_multiply                 13 15.8    2.181    2.839    2.181    2.839
 acc_transpose_blocks             54864 15.5    0.221    0.244    2.204    2.736
 ot_diis_step                       108 11.5    0.006    0.006    2.713    2.713
 multiply_cannon_metrocomm1       54864 15.5    0.056    0.061    1.697    2.661
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.472    2.532
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.012    2.346    2.349
 density_rs2pw                      119  9.7    0.004    0.004    2.106    2.192
 wfi_extrapolate                     11  7.9    0.002    0.015    2.134    2.135
 grid_integrate_task_list           119 12.3    2.013    2.122    2.013    2.122
 init_scf_loop                       11  6.9    0.000    0.000    2.072    2.072
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.008    2.062
 mp_sum_d                          4137 12.0    1.345    1.943    1.345    1.943
 potential_pw2rs                    119 12.3    0.004    0.004    1.788    1.796
 pw_transfer                       1439 11.6    0.051    0.056    1.627    1.692
 make_m2s                          4572 13.5    0.053    0.055    1.600    1.651
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.612    1.646
 fft_wrap_pw1pw2                   1201 12.6    0.007    0.007    1.552    1.619
 make_images                       4572 14.5    0.132    0.138    1.518    1.569
 transfer_rs2pw                     487 10.6    0.005    0.006    1.378    1.505
 mp_alltoall_d11v                  2130 13.8    1.308    1.472    1.308    1.472
 acc_transpose_blocks_sync       164592 16.5    1.189    1.427    1.189    1.427
 mp_waitany                       12084 13.8    1.267    1.423    1.267    1.423
 grid_collocate_task_list           119  9.7    1.350    1.406    1.350    1.406
 fft3d_ps                          1201 14.6    0.372    0.479    1.264    1.326
 transfer_pw2rs                     487 13.2    0.006    0.006    1.308    1.316
 fft_wrap_pw1pw2_140                487 13.2    0.108    0.116    1.206    1.274
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.196    1.201
 parallel_gemm_fm_cosma              81 10.0    1.196    1.201    1.196    1.201
 dbcsr_dot_sd                      1205 11.9    0.049    0.060    0.743    1.170
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.153000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=423.909091, yerr=1.504813
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             480.018432E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2194560
 MPI messages size (bytes):
  total size                       310.646604E+09
  min size                           0.000000E+00
  max size                           1.145520E+06
  average size                     141.553031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              724648                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              281952               4619501568
     32768 < size <=   131072              494448              39143342080
    131072 < size <=  4194304              440000             264807943488
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3672                  62658.
 MP_Allreduce        10306                    303.
 MP_Sync                54
 MP_Alltoall          2060                1031941.
 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    0.025    0.069   40.220   40.222
 qs_mol_dyn_low                       1  2.0    0.008    0.044   39.751   39.762
 qs_forces                           11  3.9    0.002    0.003   39.592   39.593
 qs_energies                         11  4.9    0.005    0.028   37.825   37.830
 scf_env_do_scf                      11  5.9    0.001    0.003   32.153   32.154
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   29.429   29.430
 dbcsr_multiply_generic            2286 12.5    0.112    0.116   22.441   22.791
 qs_scf_new_mos                     108  7.5    0.001    0.001   20.821   21.050
 qs_scf_loop_do_ot                  108  8.5    0.001    0.002   20.820   21.050
 ot_scf_mini                        108  9.5    0.003    0.004   19.889   20.055
 multiply_cannon                   2286 13.5    0.208    0.217   17.321   18.793
 velocity_verlet                     10  3.0    0.025    0.051   18.472   18.475
 multiply_cannon_loop              2286 14.5    1.185    1.246   16.168   17.649
 ot_mini                            108 10.5    0.001    0.001   12.262   12.495
 mp_waitall_1                    200699 16.5    5.691   10.962    5.691   10.962
 qs_ot_get_derivative               108 11.5    0.001    0.001    9.895   10.063
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.074    4.168    9.713
 multiply_cannon_multrec          27432 15.5    1.835    4.188    6.384    9.119
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.875    7.014
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.017    6.874    7.014
 dbcsr_mm_accdrv_process          47894 16.0    3.641    6.079    4.469    6.640
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.961    6.088
 qs_ot_get_p                        119 10.4    0.005    0.037    4.940    5.160
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.792    4.640
 init_scf_run                        11  5.9    0.000    0.001    4.367    4.368
 scf_env_initial_rho_setup           11  6.9    0.002    0.014    4.367    4.368
 mp_sum_l                          7287 12.8    2.083    4.156    2.083    4.156
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.998    4.064
 apply_single                       119 13.6    0.000    0.000    2.998    4.064
 sum_up_and_integrate               119 10.3    0.001    0.002    3.789    3.805
 integrate_v_rspace                 119 11.3    0.002    0.003    3.774    3.791
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.623    3.646
 calculate_rho_elec                 119  8.7    0.021    0.029    3.622    3.645
 qs_ot_p2m_diag                      50 11.0    0.009    0.017    3.044    3.067
 make_m2s                          4572 13.5    0.051    0.053    2.599    2.925
 make_images                       4572 14.5    0.206    0.246    2.510    2.839
 calculate_first_density_matrix       1  7.0    0.002    0.013    2.830    2.834
 init_scf_loop                       11  6.9    0.001    0.003    2.700    2.702
 cp_dbcsr_syevd                      50 12.0    0.003    0.006    2.643    2.649
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.314    2.400
 ot_diis_step                       108 11.5    0.011    0.011    2.316    2.317
 calculate_dm_sparse                119  9.5    0.000    0.001    2.218    2.297
 cp_fm_diag_elpa                     50 13.0    0.000    0.001    2.286    2.286
 cp_fm_redistribute_end              50 14.0    1.158    2.259    1.162    2.262
 multiply_cannon_sync_h2d         27432 15.5    1.705    2.226    1.705    2.226
 cp_fm_diag_elpa_base                50 14.0    1.068    2.167    1.096    2.208
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.167    2.171
 jit_kernel_multiply                 10 16.4    0.769    2.157    0.769    2.157
 acc_transpose_blocks             27432 15.5    0.113    0.119    1.671    2.038
 density_rs2pw                      119  9.7    0.004    0.004    1.921    2.004
 pw_transfer                       1439 11.6    0.064    0.068    1.926    1.972
 grid_integrate_task_list           119 12.3    1.844    1.935    1.844    1.935
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.855    1.893
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.835    1.882
 prepare_preconditioner              11  7.9    0.000    0.000    1.567    1.592
 make_preconditioner                 11  8.9    0.000    0.001    1.567    1.592
 make_images_data                  4572 15.5    0.047    0.054    1.229    1.563
 potential_pw2rs                    119 12.3    0.006    0.007    1.527    1.547
 make_full_inverse_cholesky          11  9.9    0.003    0.022    1.455    1.523
 fft_wrap_pw1pw2_140                487 13.2    0.127    0.131    1.470    1.515
 fft3d_ps                          1201 14.6    0.522    0.581    1.467    1.509
 wfi_extrapolate                     11  7.9    0.001    0.003    1.462    1.463
 hybrid_alltoall_any               4725 16.4    0.053    0.114    1.096    1.426
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.396    1.405
 grid_collocate_task_list           119  9.7    1.285    1.339    1.285    1.339
 mp_alltoall_d11v                  2130 13.8    1.215    1.336    1.215    1.336
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.206    1.255
 transfer_rs2pw                     487 10.6    0.005    0.006    1.102    1.186
 mp_sum_d                          4137 12.0    0.597    1.079    0.597    1.079
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.972    0.985
 qs_energies_init_hamiltonians       11  5.9    0.004    0.018    0.964    0.966
 acc_transpose_blocks_kernels     27432 16.5    0.188    0.276    0.714    0.952
 mp_allgather_i34                  2286 14.5    0.575    0.950    0.575    0.950
 acc_transpose_blocks_sync        82296 16.5    0.817    0.939    0.817    0.939
 transfer_pw2rs                     487 13.2    0.004    0.005    0.909    0.916
 mp_alltoall_z22v                  1201 16.6    0.741    0.827    0.741    0.827
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.222000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=456.818182, yerr=1.402477
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             512.897024E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  950976
 MPI messages size (bytes):
  total size                       203.844256E+09
  min size                           0.000000E+00
  max size                           1.638400E+06
  average size                     214.352688E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192              253512               2076770304
      8192 < size <=    32768              179424               2939682816
     32768 < size <=   131072              181440              14863564800
    131072 < size <=  4194304              330176             183964913216
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63490.
 MP_Allreduce        10155                    305.
 MP_Sync                54
 MP_Alltoall          1821                1607811.
 MP_SendRecv         11067                  57667.
 MP_ISendRecv        11067                  57667.
 MP_Wait             21987
 MP_ISend             9880                  92618.
 MP_IRecv             9880                  92618.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.085   33.220   33.221
 qs_mol_dyn_low                       1  2.0    0.006    0.028   32.703   32.717
 qs_forces                           11  3.9    0.010    0.031   32.519   32.520
 qs_energies                         11  4.9    0.005    0.031   30.904   30.911
 scf_env_do_scf                      11  5.9    0.002    0.010   25.637   25.637
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.010   22.935   22.940
 dbcsr_multiply_generic            2286 12.5    0.096    0.100   17.286   17.361
 qs_scf_new_mos                     108  7.5    0.001    0.001   15.329   15.346
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   15.329   15.345
 velocity_verlet                     10  3.0    0.022    0.069   15.183   15.187
 multiply_cannon                   2286 13.5    0.194    0.201   14.046   14.742
 ot_scf_mini                        108  9.5    0.002    0.003   14.575   14.589
 multiply_cannon_loop              2286 14.5    0.859    0.893   13.297   14.007
 ot_mini                            108 10.5    0.001    0.001    9.075    9.089
 qs_ot_get_derivative               108 11.5    0.001    0.001    7.592    7.606
 multiply_cannon_multrec          18288 15.5    1.877    2.829    7.300    7.576
 dbcsr_mm_accdrv_process          38222 16.0    5.270    6.117    5.329    6.182
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.974    5.990
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.017    5.973    5.989
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.222    5.234
 init_scf_run                        11  5.9    0.000    0.001    3.971    3.971
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    3.971    3.971
 mp_waitall_1                    158411 16.6    2.557    3.643    2.557    3.643
 sum_up_and_integrate               119 10.3    0.001    0.003    3.549    3.560
 qs_ot_get_p                        119 10.4    0.001    0.002    3.530    3.554
 integrate_v_rspace                 119 11.3    0.003    0.003    3.536    3.549
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.938    3.529
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.239    3.243
 calculate_rho_elec                 119  8.7    0.031    0.033    3.239    3.242
 calculate_first_density_matrix       1  7.0    0.001    0.008    2.739    2.741
 init_scf_loop                       11  6.9    0.002    0.013    2.683    2.703
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.050    1.464    2.442
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.987    2.338
 apply_single                       119 13.6    0.000    0.000    1.986    2.338
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.175    2.179
 calculate_dm_sparse                119  9.5    0.000    0.000    2.027    2.033
 make_m2s                          4572 13.5    0.043    0.045    1.801    1.933
 grid_integrate_task_list           119 12.3    1.815    1.907    1.815    1.907
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.893    1.896
 pw_transfer                       1439 11.6    0.065    0.068    1.877    1.892
 cp_dbcsr_syevd                      50 12.0    0.003    0.006    1.881    1.883
 density_rs2pw                      119  9.7    0.004    0.004    1.804    1.882
 make_images                       4572 14.5    0.191    0.205    1.716    1.846
 acc_transpose_blocks             18288 15.5    0.079    0.081    1.721    1.808
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.785    1.801
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.726    1.733
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.679    1.685
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.645    1.654
 cp_fm_diag_elpa_base                50 14.0    1.622    1.634    1.644    1.652
 prepare_preconditioner              11  7.9    0.000    0.000    1.648    1.650
 make_preconditioner                 11  8.9    0.000    0.002    1.648    1.650
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.507    1.590
 fft_wrap_pw1pw2_140                487 13.2    0.178    0.183    1.458    1.475
 ot_diis_step                       108 11.5    0.011    0.011    1.470    1.470
 mp_sum_l                          7287 12.8    1.072    1.443    1.072    1.443
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.368    1.371
 potential_pw2rs                    119 12.3    0.007    0.008    1.351    1.359
 fft3d_ps                          1201 14.6    0.546    0.568    1.340    1.354
 grid_collocate_task_list           119  9.7    1.235    1.313    1.235    1.313
 multiply_cannon_sync_h2d         18288 15.5    1.065    1.197    1.065    1.197
 wfi_extrapolate                     11  7.9    0.001    0.003    1.169    1.169
 transfer_rs2pw                     487 10.6    0.005    0.005    0.992    1.064
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.014    1.021
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.934    0.953
 make_images_data                  4572 15.5    0.047    0.051    0.773    0.928
 acc_transpose_blocks_kernels     18288 16.5    0.217    0.224    0.884    0.895
 hybrid_alltoall_any               4725 16.4    0.058    0.115    0.669    0.848
 acc_transpose_blocks_sync        54864 16.5    0.738    0.828    0.738    0.828
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.824    0.826
 mp_alltoall_d11v                  2130 13.8    0.640    0.801    0.640    0.801
 transfer_pw2rs                     487 13.2    0.004    0.004    0.789    0.791
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.008    0.673    0.740
 mp_alltoall_z22v                  1201 16.6    0.647    0.725    0.647    0.725
 cp_fm_cholesky_invert               11 10.9    0.699    0.702    0.699    0.702
 arnoldi_extremal                   119 11.4    0.002    0.003    0.640    0.694
 arnoldi_normal_ev                  119 12.4    0.015    0.103    0.638    0.690
 jit_kernel_transpose                 5 15.6    0.667    0.671    0.667    0.671
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=33.221000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=489.000000, yerr=1.705606
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             553.455616E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1042416
 MPI messages size (bytes):
  total size                       150.443262E+09
  min size                           0.000000E+00
  max size                           1.188816E+06
  average size                     144.321719E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              228256                        0
       128 < size <=     8192              126888               1039466496
      8192 < size <=    32768              191472               3137077248
     32768 < size <=   131072              295800              25899827200
    131072 < size <=  4194304              200000             120367247040
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63489.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                2412273.
 MP_SendRecv          8211                  74133.
 MP_ISendRecv         8211                  74133.
 MP_Wait             16271
 MP_ISend             7280                 135929.
 MP_IRecv             7280                 135929.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.041   37.817   37.818
 qs_mol_dyn_low                       1  2.0    0.012    0.046   37.579   37.600
 qs_forces                           11  3.9    0.002    0.003   37.285   37.290
 qs_energies                         11  4.9    0.017    0.033   35.531   35.542
 scf_env_do_scf                      11  5.9    0.000    0.001   29.915   29.917
 scf_env_do_scf_inner_loop          108  6.5    0.007    0.034   26.372   26.373
 dbcsr_multiply_generic            2286 12.5    0.122    0.144   20.204   20.350
 velocity_verlet                     10  3.0    0.038    0.124   18.775   18.786
 qs_scf_new_mos                     108  7.5    0.001    0.001   18.190   18.255
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   18.190   18.254
 ot_scf_mini                        108  9.5    0.002    0.003   17.141   17.198
 multiply_cannon                   2286 13.5    0.218    0.226   16.394   16.737
 multiply_cannon_loop              2286 14.5    1.506    1.602   15.426   15.786
 ot_mini                            108 10.5    0.001    0.001   10.513   10.580
 multiply_cannon_multrec          27432 15.5    2.504    3.232    9.160    9.451
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.622    8.678
 dbcsr_mm_accdrv_process          47916 15.9    5.971    7.759    6.554    7.979
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.438    6.484
 qs_ks_build_kohn_sham_matrix       119  9.3    0.020    0.081    6.438    6.484
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.715    5.755
 init_scf_run                        11  5.9    0.000    0.001    4.016    4.017
 scf_env_initial_rho_setup           11  6.9    0.038    0.058    4.016    4.016
 qs_ot_get_p                        119 10.4    0.001    0.002    3.786    3.868
 sum_up_and_integrate               119 10.3    0.005    0.033    3.558    3.571
 integrate_v_rspace                 119 11.3    0.003    0.003    3.543    3.560
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.132    3.534
 init_scf_loop                       11  6.9    0.000    0.000    3.523    3.524
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.449    3.490
 calculate_rho_elec                 119  8.7    0.041    0.054    3.449    3.490
 prepare_preconditioner              11  7.9    0.000    0.000    2.591    2.604
 make_preconditioner                 11  8.9    0.000    0.000    2.591    2.604
 acc_transpose_blocks             27432 15.5    0.118    0.128    2.382    2.543
 calculate_first_density_matrix       1  7.0    0.001    0.009    2.509    2.527
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.197    2.526
 mp_waitall_1                    137007 16.6    1.943    2.492    1.943    2.492
 make_m2s                          4572 13.5    0.053    0.057    2.352    2.459
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.358    2.386
 make_images                       4572 14.5    0.274    0.334    2.245    2.351
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.336    2.347
 calculate_dm_sparse                119  9.5    0.000    0.000    2.281    2.336
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.121    2.244
 apply_single                       119 13.6    0.000    0.000    2.121    2.243
 pw_transfer                       1439 11.6    0.064    0.068    2.083    2.124
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    1.992    2.036
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    1.969    1.972
 density_rs2pw                      119  9.7    0.004    0.004    1.865    1.965
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.930    1.930
 grid_integrate_task_list           119 12.3    1.815    1.891    1.815    1.891
 ot_diis_step                       108 11.5    0.012    0.012    1.849    1.849
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.732    1.743
 fft_wrap_pw1pw2_140                487 13.2    0.227    0.234    1.630    1.675
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.664    1.674
 cp_fm_diag_elpa_base                50 14.0    1.628    1.645    1.661    1.671
 acc_transpose_blocks_sync        82296 16.5    1.389    1.541    1.389    1.541
 fft3d_ps                          1201 14.6    0.594    0.655    1.481    1.508
 wfi_extrapolate                     11  7.9    0.002    0.014    1.408    1.409
 multiply_cannon_metrocomm3       27432 15.5    0.040    0.042    0.844    1.389
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.363    1.373
 potential_pw2rs                    119 12.3    0.009    0.009    1.362    1.370
 grid_collocate_task_list           119  9.7    1.249    1.338    1.249    1.338
 mp_sum_l                          7287 12.8    1.034    1.319    1.034    1.319
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.297    1.317
 jit_kernel_multiply                  7 16.1    0.516    1.315    0.516    1.315
 qs_energies_init_hamiltonians       11  5.9    0.005    0.010    1.255    1.259
 cp_fm_upper_to_full                 72 14.2    0.817    1.161    0.817    1.161
 dbcsr_complete_redistribute        329 12.2    0.149    0.183    0.852    1.128
 transfer_rs2pw                     487 10.6    0.004    0.005    0.959    1.052
 mp_alltoall_d11v                  2130 13.8    0.819    1.029    0.819    1.029
 make_images_data                  4572 15.5    0.048    0.054    0.859    0.972
 hybrid_alltoall_any               4725 16.4    0.066    0.156    0.739    0.902
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    0.631    0.899
 acc_transpose_blocks_kernels     27432 16.5    0.269    0.278    0.844    0.882
 build_core_hamiltonian_matrix_      11  4.9    0.005    0.020    0.807    0.876
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.814    0.819
 mp_alltoall_z22v                  1201 16.6    0.769    0.804    0.769    0.804
 cp_fm_cholesky_invert               11 10.9    0.764    0.767    0.764    0.767
 qs_env_update_s_mstruct             11  6.9    0.004    0.007    0.717    0.764
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=37.818000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=524.000000, yerr=4.786344
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             606.666752E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  219456
 MPI messages size (bytes):
  total size                        97.042514E+09
  min size                           0.000000E+00
  max size                           3.276800E+06
  average size                     442.195750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              101892               3336634368
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304              116112              93705670464
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8156                     20.
 MP_Alltoall          8655                  64935.
 MP_ISend            36532                 168375.
 MP_IRecv            36532                 168349.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63488.
 MP_Allreduce        10154                    346.
 MP_Sync                54
 MP_Alltoall          1582                3682667.
 MP_SendRecv          5355                  94533.
 MP_ISendRecv         5355                  94533.
 MP_Wait             11335
 MP_ISend             5200                 225425.
 MP_IRecv             5200                 225425.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.040    0.056   29.443   29.443
 qs_mol_dyn_low                       1  2.0    0.003    0.003   29.085   29.120
 qs_forces                           11  3.9    0.002    0.003   29.023   29.023
 qs_energies                         11  4.9    0.006    0.015   27.316   27.319
 scf_env_do_scf                      11  5.9    0.000    0.001   22.039   22.039
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   19.620   19.621
 velocity_verlet                     10  3.0    0.002    0.003   14.652   14.654
 dbcsr_multiply_generic            2286 12.5    0.115    0.119   13.612   13.738
 qs_scf_new_mos                     108  7.5    0.001    0.001   11.943   11.970
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   11.942   11.969
 multiply_cannon                   2286 13.5    0.229    0.238   10.979   11.537
 ot_scf_mini                        108  9.5    0.002    0.002   11.234   11.259
 multiply_cannon_loop              2286 14.5    0.640    0.666   10.056   10.303
 multiply_cannon_multrec           9144 15.5    1.742    2.051    6.311    6.635
 ot_mini                            108 10.5    0.001    0.001    6.569    6.599
 rebuild_ks_matrix                  119  8.3    0.000    0.000    5.790    5.814
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    5.789    5.814
 qs_ot_get_derivative               108 11.5    0.001    0.001    5.285    5.309
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.148    5.169
 dbcsr_mm_accdrv_process          12550 15.8    3.730    4.490    4.462    4.533
 init_scf_run                        11  5.9    0.000    0.001    3.807    3.807
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.807    3.807
 sum_up_and_integrate               119 10.3    0.001    0.001    3.432    3.437
 integrate_v_rspace                 119 11.3    0.003    0.003    3.422    3.427
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.377    3.382
 calculate_rho_elec                 119  8.7    0.060    0.061    3.376    3.381
 qs_ot_get_p                        119 10.4    0.001    0.002    2.785    2.821
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.654    2.655
 init_scf_loop                       11  6.9    0.000    0.000    2.399    2.400
 pw_transfer                       1439 11.6    0.065    0.067    2.108    2.117
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.015    2.025
 jit_kernel_multiply                 10 15.4    0.692    2.017    0.692    2.017
 make_m2s                          4572 13.5    0.033    0.035    1.825    1.986
 grid_integrate_task_list           119 12.3    1.845    1.943    1.845    1.943
 mp_waitall_1                    115863 16.7    1.410    1.937    1.410    1.937
 make_images                       4572 14.5    0.269    0.301    1.736    1.894
 calculate_dm_sparse                119  9.5    0.000    0.000    1.872    1.889
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    1.840    1.866
 density_rs2pw                      119  9.7    0.003    0.003    1.767    1.852
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.831    1.833
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    1.797    1.800
 fft_wrap_pw1pw2_140                487 13.2    0.325    0.332    1.679    1.690
 prepare_preconditioner              11  7.9    0.000    0.000    1.674    1.678
 make_preconditioner                 11  8.9    0.000    0.000    1.674    1.678
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.666    1.674
 acc_transpose_blocks              9144 15.5    0.043    0.044    1.581    1.616
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.567    1.595
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.556    1.557
 fft3d_ps                          1201 14.6    0.650    0.662    1.367    1.377
 grid_collocate_task_list           119  9.7    1.296    1.350    1.296    1.350
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.338    1.350
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.278    1.286
 cp_fm_diag_elpa_base                50 14.0    1.251    1.267    1.276    1.285
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    1.216    1.281
 apply_single                       119 13.6    0.000    0.000    1.215    1.280
 ot_diis_step                       108 11.5    0.013    0.013    1.269    1.269
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.258    1.263
 potential_pw2rs                    119 12.3    0.010    0.010    1.243    1.245
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.244    1.245
 wfi_extrapolate                     11  7.9    0.001    0.001    1.101    1.101
 hybrid_alltoall_any               4725 16.4    0.065    0.176    0.782    0.998
 make_images_data                  4572 15.5    0.042    0.047    0.779    0.942
 mp_alltoall_d11v                  2130 13.8    0.800    0.941    0.800    0.941
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.000    0.874    0.926
 transfer_rs2pw                     487 10.6    0.004    0.005    0.791    0.877
 cp_fm_cholesky_invert               11 10.9    0.835    0.838    0.835    0.838
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    0.816    0.822
 acc_transpose_blocks_kernels      9144 16.5    0.117    0.120    0.807    0.820
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.762    0.764
 multiply_cannon_metrocomm3        9144 15.5    0.020    0.020    0.383    0.761
 acc_transpose_blocks_sync        27432 16.5    0.715    0.752    0.715    0.752
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    0.691    0.739
 jit_kernel_transpose                 5 15.6    0.689    0.703    0.689    0.703
 mp_allgather_i34                  2286 14.5    0.232    0.659    0.232    0.659
 transfer_pw2rs                     487 13.2    0.003    0.004    0.649    0.651
 mp_alltoall_z22v                  1201 16.6    0.592    0.624    0.592    0.624
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=29.443000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=576.636364, yerr=4.051324
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             758.972416E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   91440
 MPI messages size (bytes):
  total size                        85.748679E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     937.758938E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               21148                692256768
     32768 < size <=   131072               19224               1259864064
    131072 < size <=  4194304               41040              21941452800
   4194304 < size <= 16777216                9456              61855174464
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3622                  63723.
 MP_Allreduce        10154                    429.
 MP_Sync                54
 MP_Alltoall          1582                7383731.
 MP_SendRecv          2499                 189067.
 MP_ISendRecv         2499                 189067.
 MP_Wait              6399
 MP_ISend             3120                 546875.
 MP_IRecv             3120                 546875.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.027    0.057   44.930   44.931
 qs_mol_dyn_low                       1  2.0    0.003    0.003   44.513   44.527
 qs_forces                           11  3.9    0.002    0.002   44.421   44.421
 qs_energies                         11  4.9    0.002    0.003   42.380   42.383
 scf_env_do_scf                      11  5.9    0.001    0.001   36.099   36.099
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.007   27.903   27.904
 velocity_verlet                     10  3.0    0.002    0.002   24.984   24.993
 dbcsr_multiply_generic            2286 12.5    0.112    0.117   19.481   19.670
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.877   17.976
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.876   17.975
 ot_scf_mini                        108  9.5    0.002    0.002   16.689   16.788
 multiply_cannon                   2286 13.5    0.294    0.301   15.179   16.172
 multiply_cannon_loop              2286 14.5    0.863    0.885   13.901   14.935
 ot_mini                            108 10.5    0.001    0.001   10.137   10.249
 multiply_cannon_multrec           9144 15.5    3.398    4.970    8.841    8.990
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.099    8.197
 init_scf_loop                       11  6.9    0.000    0.000    8.162    8.166
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.508    7.646
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.507    7.645
 prepare_preconditioner              11  7.9    0.000    0.000    7.101    7.114
 make_preconditioner                 11  8.9    0.000    0.000    7.101    7.114
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.600    6.994
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.767    6.893
 dbcsr_mm_accdrv_process          12550 15.8    4.774    6.589    5.310    6.623
 cp_fm_upper_to_full                 72 14.2    3.254    4.707    3.254    4.707
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.418    4.424
 calculate_rho_elec                 119  8.7    0.117    0.120    4.417    4.423
 init_scf_run                        11  5.9    0.000    0.001    4.140    4.140
 scf_env_initial_rho_setup           11  6.9    0.012    0.013    4.140    4.140
 sum_up_and_integrate               119 10.3    0.001    0.001    4.012    4.019
 integrate_v_rspace                 119 11.3    0.004    0.004    4.001    4.008
 qs_ot_get_p                        119 10.4    0.011    0.020    3.626    3.764
 mp_waitall_1                     94719 16.7    2.537    3.551    2.537    3.551
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.881    3.342
 pw_transfer                       1439 11.6    0.068    0.068    3.213    3.220
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    3.115    3.122
 dbcsr_complete_redistribute        329 12.2    0.285    0.294    2.084    2.944
 make_m2s                          4572 13.5    0.037    0.037    2.638    2.812
 make_images                       4572 14.5    0.354    0.389    2.517    2.693
 fft_wrap_pw1pw2_140                487 13.2    0.648    0.653    2.634    2.643
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.756    2.604
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.563    2.564
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.245    2.526
 apply_single                       119 13.6    0.000    0.000    2.245    2.526
 density_rs2pw                      119  9.7    0.003    0.003    2.404    2.428
 mp_alltoall_i22                    627 13.8    1.540    2.418    1.540    2.418
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.496    2.338
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.238    2.289
 calculate_dm_sparse                119  9.5    0.000    0.000    2.271    2.286
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.021    1.315    2.188
 qs_ot_p2m_diag                      50 11.0    0.043    0.044    2.158    2.159
 grid_integrate_task_list           119 12.3    2.085    2.117    2.085    2.117
 fft3d_ps                          1201 14.6    0.873    0.895    2.037    2.041
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.016    2.017
 ot_diis_step                       108 11.5    0.014    0.015    2.012    2.013
 acc_transpose_blocks              9144 15.5    0.045    0.046    1.847    1.886
 qs_energies_init_hamiltonians       11  5.9    0.006    0.006    1.798    1.799
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.796    1.797
 mp_sum_l                          7287 12.8    1.108    1.794    1.108    1.794
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.689    1.715
 grid_collocate_task_list           119  9.7    1.524    1.543    1.524    1.543
 cp_fm_cholesky_invert               11 10.9    1.516    1.519    1.516    1.519
 wfi_extrapolate                     11  7.9    0.001    0.001    1.500    1.500
 hybrid_alltoall_any               4725 16.4    0.090    0.149    1.225    1.494
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.484    1.484
 cp_fm_diag_elpa_base                50 14.0    1.326    1.389    1.481    1.482
 make_images_data                  4572 15.5    0.046    0.050    1.193    1.447
 potential_pw2rs                    119 12.3    0.013    0.014    1.442    1.444
 mp_alltoall_d11v                  2130 13.8    1.318    1.349    1.318    1.349
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    1.322    1.341
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.000    0.000    1.265    1.272
 qs_env_update_s_mstruct             11  6.9    0.001    0.002    1.125    1.146
 acc_transpose_blocks_sync        27432 16.5    1.108    1.137    1.108    1.137
 mp_alltoall_z22v                  1201 16.6    1.026    1.053    1.026    1.053
 build_core_hamiltonian_matrix_      11  4.9    0.000    0.001    0.999    1.052
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    0.949    0.962
 qs_create_task_list                 11  7.9    0.003    0.005    0.936    0.947
 generate_qs_task_list               11  8.9    0.366    0.385    0.933    0.946
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=44.931000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=713.727273, yerr=12.613780
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             495.489024E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 8483040
 MPI messages size (bytes):
  total size                         1.160510E+12
  min size                           0.000000E+00
  max size                           1.161504E+06
  average size                     136.803609E+03
 MPI breakdown and total messages size (bytes):
             size <=      128             1836752                        0
       128 < size <=     8192             1040592               8524529664
      8192 < size <=    32768             1486976              24362614784
     32768 < size <=   131072             2491776             216971345920
    131072 < size <=  4194304             1626944             910632720448
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66212.
 MP_Allreduce         9776                    488.
 MP_Sync                52
 MP_Alltoall          1938                1022478.
 MP_SendRecv         20900                   9096.
 MP_ISendRecv        20900                   9096.
 MP_Wait             37268
 MP_ISend            14300                  82312.
 MP_IRecv            14300                  82312.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.014    0.032   84.819   84.820
 qs_mol_dyn_low                       1  2.0    0.009    0.053   84.316   84.374
 qs_forces                           11  3.9    0.003    0.005   84.086   84.088
 qs_energies                         11  4.9    0.002    0.009   81.224   81.238
 scf_env_do_scf                      11  5.9    0.000    0.001   70.502   70.504
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   64.936   64.936
 dbcsr_multiply_generic            2055 12.4    0.106    0.109   51.593   51.996
 qs_scf_new_mos                      99  7.5    0.000    0.001   47.889   48.035
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   47.889   48.034
 ot_scf_mini                         99  9.5    0.002    0.002   45.486   45.645
 multiply_cannon                   2055 13.4    0.181    0.187   43.018   44.212
 velocity_verlet                     10  3.0    0.013    0.097   43.828   43.830
 multiply_cannon_loop              2055 14.4    1.782    1.819   42.041   43.300
 ot_mini                             99 10.5    0.001    0.001   27.056   27.215
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.205   20.365
 multiply_cannon_multrec          49320 15.4   11.374   11.949   17.514   18.210
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.501   14.685
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.027   14.501   14.684
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.702   12.869
 mp_waitall_1                    220248 16.4   11.089   12.204   11.089   12.204
 multiply_cannon_sync_h2d         49320 15.4    9.592   10.264    9.592   10.264
 qs_ot_get_p                        110 10.4    0.001    0.001    9.865   10.031
 init_scf_run                        11  5.9    0.000    0.001    8.514    8.514
 scf_env_initial_rho_setup           11  6.9    0.000    0.001    8.514    8.514
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.740    8.289
 multiply_cannon_metrocomm3       49320 15.4    0.082    0.086    6.701    8.149
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.265    7.902
 apply_single                       110 13.6    0.000    0.000    7.265    7.902
 sum_up_and_integrate               110 10.3    0.002    0.003    7.001    7.022
 integrate_v_rspace                 110 11.3    0.003    0.003    6.976    7.001
 ot_diis_step                        99 11.5    0.005    0.006    6.624    6.624
 qs_ot_p2m_diag                      48 11.0    0.012    0.019    6.569    6.593
 qs_rho_update_rho_low              110  7.6    0.000    0.001    6.339    6.510
 calculate_rho_elec                 110  8.6    0.020    0.025    6.338    6.510
 dbcsr_mm_accdrv_process          87628 16.1    3.069    3.137    6.008    6.294
 cp_dbcsr_syevd                      48 12.0    0.002    0.003    5.761    5.761
 init_scf_loop                       11  6.9    0.000    0.001    5.539    5.540
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.393    5.481
 mp_sum_l                          6594 12.7    4.241    5.352    4.241    5.352
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    5.180    5.203
 cp_fm_diag_elpa_base                48 14.0    5.167    5.189    5.178    5.202
 calculate_first_density_matrix       1  7.0    0.000    0.003    4.367    4.377
 wfi_extrapolate                     11  7.9    0.003    0.018    4.043    4.043
 make_m2s                          4110 13.4    0.060    0.064    3.877    4.002
 make_images                       4110 14.4    0.177    0.189    3.782    3.911
 calculate_dm_sparse                110  9.5    0.001    0.001    3.799    3.905
 multiply_cannon_metrocomm1       49320 15.4    0.066    0.068    2.555    3.768
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.633    3.638
 density_rs2pw                      110  9.6    0.004    0.004    3.325    3.462
 grid_integrate_task_list           110 12.3    3.247    3.425    3.247    3.425
 prepare_preconditioner              11  7.9    0.000    0.000    3.381    3.401
 make_preconditioner                 11  8.9    0.000    0.000    3.381    3.401
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.281    3.343
 qs_ot_get_orbitals                  99 10.5    0.000    0.001    3.261    3.314
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.155    3.199
 pw_transfer                       1331 11.6    0.054    0.064    3.093    3.175
 fft_wrap_pw1pw2                   1111 12.6    0.007    0.008    3.005    3.090
 parallel_gemm_fm                    81  9.0    0.000    0.000    2.934    2.938
 parallel_gemm_fm_cosma              81 10.0    2.934    2.938    2.934    2.938
 jit_kernel_multiply                 13 15.9    2.659    2.736    2.659    2.736
 acc_transpose_blocks             49320 15.4    0.208    0.214    2.590    2.706
 make_basis_sm                       11  9.8    0.000    0.000    2.677    2.679
 fft_wrap_pw1pw2_140                451 13.1    0.309    0.331    2.566    2.676
 potential_pw2rs                    110 12.3    0.005    0.006    2.609    2.633
 mp_alltoall_d11v                  2046 13.8    2.105    2.438    2.105    2.438
 fft3d_ps                          1111 14.6    0.797    0.887    2.299    2.354
 grid_collocate_task_list           110  9.6    2.157    2.276    2.157    2.276
 mp_waitany                       14300 13.8    1.828    2.080    1.828    2.080
 mp_sum_d                          3891 11.9    1.388    2.033    1.388    2.033
 transfer_rs2pw                     451 10.6    0.005    0.006    1.875    1.992
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.929    1.952
 cp_fm_cholesky_invert               11 10.9    1.873    1.877    1.873    1.877
 make_images_data                  4110 15.4    0.043    0.048    1.740    1.871
 hybrid_alltoall_any               4261 16.3    0.084    0.481    1.499    1.785
 transfer_pw2rs                     451 13.1    0.006    0.007    1.770    1.784
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.670    1.701
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=84.820000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=469.454545, yerr=3.627261
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             587.431936E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1972800
 MPI messages size (bytes):
  total size                         1.077520E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     546.188250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192              222984               1826684928
      8192 < size <=    32768              520356              13399818240
     32768 < size <=   131072              372336              35386294272
    131072 < size <=  4194304              787758             788321309808
   4194304 < size <= 16777216               54450             238588003280
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66430.
 MP_Allreduce         9775                    566.
 MP_Sync                52
 MP_Alltoall          1717                1832379.
 MP_SendRecv         10340                  26400.
 MP_ISendRecv        10340                  26400.
 MP_Wait             22352
 MP_ISend            10164                 155761.
 MP_IRecv            10164                 155761.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.041    0.056   70.792   70.792
 qs_mol_dyn_low                       1  2.0    0.003    0.003   70.234   70.243
 qs_forces                           11  3.9    0.003    0.005   70.160   70.164
 qs_energies                         11  4.9    0.011    0.028   66.845   66.854
 scf_env_do_scf                      11  5.9    0.000    0.001   56.556   56.560
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   48.832   48.833
 dbcsr_multiply_generic            2055 12.4    0.127    0.146   37.980   38.170
 velocity_verlet                     10  3.0    0.004    0.013   35.913   35.914
 qs_scf_new_mos                      99  7.5    0.001    0.001   33.070   33.182
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   33.069   33.181
 multiply_cannon                   2055 13.4    0.224    0.241   31.370   32.412
 ot_scf_mini                         99  9.5    0.003    0.003   31.401   31.523
 multiply_cannon_loop              2055 14.4    1.158    1.180   30.236   30.934
 ot_mini                             99 10.5    0.001    0.001   18.310   18.435
 multiply_cannon_multrec          24660 15.4    7.014    8.580   14.193   15.806
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.467   13.572
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   13.466   13.572
 qs_ot_get_derivative                99 11.5    0.001    0.001   12.560   12.683
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.841   11.935
 mp_waitall_1                    176588 16.5    7.442    9.926    7.442    9.926
 multiply_cannon_metrocomm3       24660 15.4    0.073    0.075    5.088    8.107
 init_scf_run                        11  5.9    0.000    0.001    7.853    7.853
 scf_env_initial_rho_setup           11  6.9    0.005    0.008    7.852    7.853
 init_scf_loop                       11  6.9    0.000    0.000    7.690    7.690
 multiply_cannon_sync_h2d         24660 15.4    6.387    7.501    6.387    7.501
 dbcsr_mm_accdrv_process          52282 16.1    5.584    6.365    7.007    7.353
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.419    7.006
 apply_single                       110 13.6    0.000    0.001    6.418    7.006
 qs_ot_get_p                        110 10.4    0.009    0.034    6.595    6.742
 sum_up_and_integrate               110 10.3    0.002    0.003    6.332    6.342
 integrate_v_rspace                 110 11.3    0.003    0.003    6.305    6.317
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.854    5.863
 calculate_rho_elec                 110  8.6    0.039    0.047    5.853    5.863
 ot_diis_step                        99 11.5    0.010    0.010    5.702    5.703
 prepare_preconditioner              11  7.9    0.000    0.000    5.560    5.586
 make_preconditioner                 11  8.9    0.000    0.000    5.560    5.586
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    4.719    5.461
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.109    5.256
 qs_ot_p2m_diag                      48 11.0    0.029    0.044    4.566    4.587
 make_m2s                          4110 13.4    0.056    0.059    4.207    4.534
 make_images                       4110 14.4    0.407    0.467    4.095    4.418
 calculate_first_density_matrix       1  7.0    0.000    0.000    4.254    4.260
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.101    4.101
 pw_transfer                       1331 11.6    0.065    0.074    3.544    3.692
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.438    3.590
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.531    3.541
 cp_fm_diag_elpa_base                48 14.0    3.484    3.508    3.529    3.539
 wfi_extrapolate                     11  7.9    0.001    0.001    3.497    3.497
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.452    3.454
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.293    3.365
 density_rs2pw                      110  9.6    0.004    0.004    3.110    3.345
 grid_integrate_task_list           110 12.3    3.152    3.327    3.152    3.327
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.105    3.142
 fft_wrap_pw1pw2_140                451 13.1    0.358    0.378    2.940    3.094
 calculate_dm_sparse                110  9.5    0.001    0.001    2.992    3.018
 fft3d_ps                          1111 14.6    1.117    1.356    2.531    2.693
 make_images_data                  4110 15.4    0.049    0.054    2.284    2.625
 cp_fm_cholesky_invert               11 10.9    2.573    2.580    2.573    2.580
 hybrid_alltoall_any               4261 16.3    0.105    0.455    1.957    2.564
 mp_sum_l                          6594 12.7    1.756    2.527    1.756    2.527
 make_basis_sm                       11  9.8    0.000    0.000    2.463    2.466
 parallel_gemm_fm                    81  9.0    0.000    0.000    2.432    2.440
 parallel_gemm_fm_cosma              81 10.0    2.432    2.439    2.432    2.439
 grid_collocate_task_list           110  9.6    2.168    2.334    2.168    2.334
 potential_pw2rs                    110 12.3    0.008    0.009    2.219    2.228
 acc_transpose_blocks             24660 15.4    0.116    0.120    2.064    2.106
 mp_alltoall_d11v                  2046 13.8    1.762    2.089    1.762    2.089
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.964    1.981
 qs_energies_init_hamiltonians       11  5.9    0.000    0.001    1.886    1.891
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.782    1.791
 jit_kernel_multiply                  9 16.4    1.053    1.768    1.053    1.768
 multiply_cannon_metrocomm4       22605 15.4    0.074    0.078    0.767    1.677
 transfer_rs2pw                     451 10.6    0.006    0.007    1.438    1.625
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.558    1.569
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.386    1.489
 mp_irecv_dv                      57340 16.2    0.639    1.458    0.639    1.458
 mp_allgather_i34                  2055 14.4    0.441    1.448    0.441    1.448
 dbcsr_complete_redistribute        325 12.2    0.235    0.287    1.181    1.446
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.792000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.909091, yerr=8.338896
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             658.808832E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  854880
 MPI messages size (bytes):
  total size                       708.322787E+09
  min size                           0.000000E+00
  max size                           6.553600E+06
  average size                     828.564000E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768              222984               7302414336
     32768 < size <=   131072              153888              10085203968
    131072 < size <=  4194304              389376             200257044480
   4194304 < size <= 16777216               82208             490679162176
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66421.
 MP_Allreduce         9774                    562.
 MP_Sync                52
 MP_Alltoall          1496                4511006.
 MP_SendRecv          6820                  27424.
 MP_ISendRecv         6820                  27424.
 MP_Wait             25498
 MP_ISend            17072                 115022.
 MP_IRecv            17072                 115022.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.032    0.067   60.102   60.108
 qs_mol_dyn_low                       1  2.0    0.008    0.022   59.650   59.671
 qs_forces                           11  3.9    0.003    0.003   59.478   59.480
 qs_energies                         11  4.9    0.005    0.032   56.308   56.321
 scf_env_do_scf                      11  5.9    0.001    0.001   47.903   47.903
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   39.530   39.530
 velocity_verlet                     10  3.0    0.024    0.091   32.262   32.270
 dbcsr_multiply_generic            2055 12.4    0.126    0.131   28.675   28.895
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.980   25.078
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.980   25.077
 ot_scf_mini                         99  9.5    0.002    0.003   23.737   23.845
 multiply_cannon                   2055 13.4    0.211    0.221   22.517   23.657
 multiply_cannon_loop              2055 14.4    0.813    0.838   21.373   22.436
 ot_mini                             99 10.5    0.001    0.001   13.594   13.706
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.089   12.206
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.018   12.088   12.205
 multiply_cannon_multrec          16440 15.4    3.738    5.039    9.986   11.247
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.634   10.740
 mp_waitall_1                    139946 16.5    6.761    9.819    6.761    9.819
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.207    9.316
 init_scf_loop                       11  6.9    0.001    0.003    8.338    8.339
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.047    4.207    7.132
 prepare_preconditioner              11  7.9    0.000    0.000    6.607    6.622
 make_preconditioner                 11  8.9    0.000    0.001    6.607    6.622
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.946    6.283
 sum_up_and_integrate               110 10.3    0.002    0.003    6.236    6.252
 integrate_v_rspace                 110 11.3    0.003    0.003    6.210    6.226
 dbcsr_mm_accdrv_process          34862 16.1    5.377    5.786    6.093    6.206
 init_scf_run                        11  5.9    0.000    0.001    5.801    5.801
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    5.801    5.801
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.690    5.699
 calculate_rho_elec                 110  8.6    0.059    0.060    5.690    5.699
 qs_ot_get_p                        110 10.4    0.001    0.002    5.336    5.483
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.877    5.302
 apply_single                       110 13.6    0.000    0.000    4.877    5.301
 make_m2s                          4110 13.4    0.049    0.051    4.131    4.505
 make_images                       4110 14.4    0.399    0.525    4.015    4.389
 ot_diis_step                        99 11.5    0.011    0.011    4.357    4.357
 multiply_cannon_sync_h2d         16440 15.4    3.268    3.928    3.268    3.928
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.188    3.788
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    3.739    3.743
 pw_transfer                       1331 11.6    0.065    0.073    3.574    3.585
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.467    3.481
 grid_integrate_task_list           110 12.3    3.178    3.395    3.178    3.395
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.372    3.373
 density_rs2pw                      110  9.6    0.004    0.004    2.939    3.141
 fft_wrap_pw1pw2_140                451 13.1    0.460    0.473    3.011    3.026
 wfi_extrapolate                     11  7.9    0.002    0.010    2.965    2.966
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.870    2.871
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.840    2.851
 cp_fm_diag_elpa_base                48 14.0    2.773    2.806    2.838    2.850
 make_images_data                  4110 15.4    0.047    0.051    2.331    2.815
 hybrid_alltoall_any               4261 16.3    0.108    0.379    2.126    2.774
 calculate_first_density_matrix       1  7.0    0.001    0.004    2.745    2.748
 calculate_dm_sparse                110  9.5    0.001    0.001    2.567    2.598
 cp_fm_cholesky_invert               11 10.9    2.585    2.590    2.585    2.590
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.524    2.586
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.405    2.466
 fft3d_ps                          1111 14.6    1.123    1.148    2.384    2.392
 grid_collocate_task_list           110  9.6    2.216    2.385    2.216    2.385
 multiply_cannon_metrocomm4       14385 15.4    0.047    0.051    0.868    2.381
 mp_irecv_dv                      48980 15.7    0.792    2.243    0.792    2.243
 qs_energies_init_hamiltonians       11  5.9    0.010    0.025    2.132    2.135
 mp_alltoall_d11v                  2046 13.8    1.758    2.098    1.758    2.098
 potential_pw2rs                    110 12.3    0.011    0.011    2.092    2.097
 mp_sum_l                          6594 12.7    1.425    2.076    1.425    2.076
 dbcsr_complete_redistribute        325 12.2    0.330    0.372    1.425    1.903
 cp_fm_upper_to_full                 70 14.2    1.393    1.761    1.393    1.761
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.647    1.660
 acc_transpose_blocks             16440 15.4    0.078    0.081    1.605    1.648
 cp_fm_cholesky_decompose            22 10.9    1.523    1.546    1.523    1.546
 mp_allgather_i34                  2055 14.4    0.457    1.525    0.457    1.525
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.506    1.518
 transfer_rs2pw                     451 10.6    0.005    0.006    1.299    1.507
 build_core_hamiltonian_matrix_      11  4.9    0.002    0.012    1.368    1.480
 mp_waitany                       17072 13.8    1.180    1.457    1.180    1.457
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    0.969    1.420
 qs_env_update_s_mstruct             11  6.9    0.000    0.001    1.186    1.276
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.261    1.271
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.108000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.090909, yerr=7.585327
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             734.105600E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  937080
 MPI messages size (bytes):
  total size                       523.723932E+09
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     558.889250E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                 264                  2162688
      8192 < size <=    32768              304932               8165326848
     32768 < size <=   131072              110640               6338641920
    131072 < size <=  4194304              489498             400769458320
   4194304 < size <= 16777216               24750             108449092400
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66419.
 MP_Allreduce         9774                    603.
 MP_Sync                52
 MP_Alltoall          1496                5863162.
 MP_SendRecv          5060                  43184.
 MP_ISendRecv         5060                  43184.
 MP_Wait             20042
 MP_ISend            13376                 163145.
 MP_IRecv            13376                 163145.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.078    0.158   66.328   66.333
 qs_mol_dyn_low                       1  2.0    0.015    0.057   65.677   65.722
 qs_forces                           11  3.9    0.004    0.006   65.545   65.564
 qs_energies                         11  4.9    0.004    0.010   62.111   62.130
 scf_env_do_scf                      11  5.9    0.001    0.002   53.517   53.520
 scf_env_do_scf_inner_loop           99  6.5    0.010    0.029   41.806   41.807
 velocity_verlet                     10  3.0    0.003    0.005   36.986   37.006
 dbcsr_multiply_generic            2055 12.4    0.118    0.125   30.643   30.860
 qs_scf_new_mos                      99  7.5    0.001    0.001   27.246   27.343
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   27.246   27.342
 ot_scf_mini                         99  9.5    0.003    0.004   25.567   25.672
 multiply_cannon                   2055 13.4    0.238    0.257   23.588   24.940
 multiply_cannon_loop              2055 14.4    1.395    1.449   22.169   22.746
 ot_mini                             99 10.5    0.001    0.001   14.722   14.845
 multiply_cannon_multrec          24660 15.4    4.089    6.631   13.111   14.363
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.994   12.110
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.017   11.994   12.110
 init_scf_loop                       11  6.9    0.004    0.019   11.673   11.675
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.559   10.661
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.552   10.654
 dbcsr_mm_accdrv_process          52304 16.0    7.703    8.915    8.864    9.799
 prepare_preconditioner              11  7.9    0.000    0.000    9.724    9.742
 make_preconditioner                 11  8.9    0.000    0.001    9.724    9.742
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.943    9.419
 sum_up_and_integrate               110 10.3    0.002    0.003    6.216    6.233
 integrate_v_rspace                 110 11.3    0.003    0.003    6.190    6.206
 qs_ot_get_p                        110 10.4    0.001    0.002    5.888    6.038
 mp_waitall_1                    121746 16.5    4.160    5.986    4.160    5.986
 qs_rho_update_rho_low              110  7.6    0.001    0.001    5.792    5.803
 calculate_rho_elec                 110  8.6    0.078    0.081    5.791    5.803
 make_m2s                          4110 13.4    0.059    0.062    5.422    5.793
 init_scf_run                        11  5.9    0.000    0.001    5.697    5.699
 scf_env_initial_rho_setup           11  6.9    0.001    0.003    5.697    5.699
 make_images                       4110 14.4    0.577    0.701    5.283    5.650
 cp_fm_upper_to_full                 70 14.2    3.366    4.885    3.366    4.885
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.049    4.145
 apply_single                       110 13.6    0.000    0.000    4.049    4.145
 ot_diis_step                        99 11.5    0.011    0.011    4.124    4.124
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    3.874    3.890
 pw_transfer                       1331 11.6    0.065    0.071    3.741    3.783
 dbcsr_complete_redistribute        325 12.2    0.422    0.482    2.640    3.773
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.635    3.680
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.507    3.571
 grid_integrate_task_list           110 12.3    3.301    3.427    3.301    3.427
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.297    3.354
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.318    3.318
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.121    3.242
 fft_wrap_pw1pw2_140                451 13.1    0.530    0.541    3.157    3.205
 hybrid_alltoall_any               4261 16.3    0.123    0.459    2.248    3.119
 make_images_data                  4110 15.4    0.049    0.053    2.724    3.077
 density_rs2pw                      110  9.6    0.004    0.004    2.901    3.051
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.040    1.403    3.039
 calculate_dm_sparse                110  9.5    0.001    0.001    2.974    3.010
 wfi_extrapolate                     11  7.9    0.002    0.013    2.978    2.978
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.771    2.884
 mp_alltoall_i22                    605 13.7    1.680    2.870    1.680    2.870
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.859    2.860
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.800    2.811
 cp_fm_diag_elpa_base                48 14.0    2.654    2.714    2.798    2.809
 calculate_first_density_matrix       1  7.0    0.001    0.003    2.624    2.628
 cp_fm_cholesky_invert               11 10.9    2.557    2.565    2.557    2.565
 multiply_cannon_sync_h2d         24660 15.4    2.393    2.544    2.393    2.544
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.503    2.541
 fft3d_ps                          1111 14.6    1.151    1.189    2.462    2.483
 acc_transpose_blocks             24660 15.4    0.111    0.116    2.388    2.480
 grid_collocate_task_list           110  9.6    2.262    2.461    2.262    2.461
 qs_energies_init_hamiltonians       11  5.9    0.001    0.004    2.400    2.419
 potential_pw2rs                    110 12.3    0.012    0.013    2.027    2.037
 mp_alltoall_d11v                  2046 13.8    1.724    1.860    1.724    1.860
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.781    1.812
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.612    1.710
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.685    1.698
 mp_allgather_i34                  2055 14.4    0.489    1.671    0.489    1.671
 cp_fm_cholesky_decompose            22 10.9    1.606    1.644    1.606    1.644
 mp_sum_l                          6594 12.7    1.001    1.595    1.001    1.595
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.536    1.552
 jit_kernel_multiply                  8 16.0    0.811    1.550    0.811    1.550
 multiply_cannon_metrocomm4       20550 15.4    0.060    0.063    0.858    1.513
 acc_transpose_blocks_sync        73980 16.4    1.356    1.472    1.356    1.472
 qs_env_update_s_mstruct             11  6.9    0.006    0.014    1.339    1.445
 transfer_rs2pw                     451 10.6    0.005    0.006    1.230    1.435
 mp_irecv_dv                      62702 16.1    0.751    1.426    0.751    1.426
 mp_waitany                       13376 13.8    1.106    1.361    1.106    1.361
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=66.333000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.636364, yerr=10.789496
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             856.760320E+06
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  197280
 MPI messages size (bytes):
  total size                       339.125567E+09
  min size                           0.000000E+00
  max size                          13.107200E+06
  average size                       1.719006E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 132                  4325376
     32768 < size <=   131072               88656              11620319232
    131072 < size <=  4194304               89424             117209825280
   4194304 < size <= 16777216               17616             210291069504
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         7346                     33.
 MP_Alltoall          8043                 263767.
 MP_ISend            32836                 654203.
 MP_IRecv            32836                 654587.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3473                  66417.
 MP_Allreduce         9774                    644.
 MP_Sync                52
 MP_Alltoall          1496                8504061.
 MP_SendRecv          3300                  54848.
 MP_ISendRecv         3300                  54848.
 MP_Wait             13926
 MP_ISend             9240                 278857.
 MP_IRecv             9240                 278857.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.032   58.615   58.615
 qs_mol_dyn_low                       1  2.0    0.003    0.003   58.244   58.269
 qs_forces                           11  3.9    0.019    0.026   58.042   58.043
 qs_energies                         11  4.9    0.001    0.002   54.370   54.378
 scf_env_do_scf                      11  5.9    0.000    0.001   44.347   44.347
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   36.260   36.261
 velocity_verlet                     10  3.0    0.006    0.007   31.823   31.835
 dbcsr_multiply_generic            2055 12.4    0.117    0.128   23.559   23.812
 qs_scf_new_mos                      99  7.5    0.001    0.001   21.487   21.569
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   21.486   21.568
 ot_scf_mini                         99  9.5    0.002    0.002   20.222   20.291
 multiply_cannon                   2055 13.4    0.241    0.253   17.876   18.934
 multiply_cannon_loop              2055 14.4    0.604    0.625   16.598   17.012
 rebuild_ks_matrix                  110  8.3    0.000    0.000   11.708   11.787
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   11.707   11.786
 ot_mini                             99 10.5    0.001    0.001   11.072   11.141
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.424   10.495
 multiply_cannon_multrec           8220 15.4    3.220    4.859    7.699    8.908
 init_scf_loop                       11  6.9    0.000    0.000    8.036    8.038
 mp_waitall_1                    103326 16.6    5.934    7.621    5.934    7.621
 qs_ot_get_derivative                99 11.5    0.001    0.001    7.266    7.333
 init_scf_run                        11  5.9    0.000    0.001    6.688    6.688
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.688    6.688
 prepare_preconditioner              11  7.9    0.000    0.000    6.285    6.295
 make_preconditioner                 11  8.9    0.000    0.000    6.285    6.295
 sum_up_and_integrate               110 10.3    0.001    0.002    6.278    6.292
 integrate_v_rspace                 110 11.3    0.003    0.003    6.251    6.265
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.126    6.145
 calculate_rho_elec                 110  8.6    0.113    0.114    6.125    6.144
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.867    5.942
 qs_ot_get_p                        110 10.4    0.023    0.065    5.272    5.353
 dbcsr_mm_accdrv_process          17442 15.9    3.136    4.048    4.337    5.310
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.019    3.114    4.677
 make_m2s                          4110 13.4    0.037    0.038    4.241    4.433
 make_images                       4110 14.4    0.645    0.706    4.110    4.299
 pw_transfer                       1331 11.6    0.065    0.070    4.149    4.159
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.041    4.055
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.814    3.884
 apply_single                       110 13.6    0.000    0.000    3.813    3.884
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.846    3.847
 ot_diis_step                        99 11.5    0.012    0.012    3.777    3.778
 qs_ot_p2m_diag                      48 11.0    0.081    0.084    3.725    3.729
 grid_integrate_task_list           110 12.3    3.371    3.549    3.371    3.549
 fft_wrap_pw1pw2_140                451 13.1    0.718    0.731    3.479    3.493
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.372    3.373
 density_rs2pw                      110  9.6    0.004    0.004    3.085    3.151
 cp_fm_cholesky_invert               11 10.9    3.094    3.098    3.094    3.098
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.781    2.789
 cp_fm_diag_elpa_base                48 14.0    2.725    2.750    2.780    2.787
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    2.749    2.753
 wfi_extrapolate                     11  7.9    0.001    0.001    2.743    2.743
 hybrid_alltoall_any               4261 16.3    0.199    0.847    2.257    2.657
 fft3d_ps                          1111 14.6    1.293    1.298    2.586    2.607
 calculate_dm_sparse                110  9.5    0.001    0.001    2.553    2.603
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.540    2.542
 make_images_data                  4110 15.4    0.041    0.047    2.225    2.526
 multiply_cannon_sync_h2d          8220 15.4    2.344    2.512    2.344    2.512
 grid_collocate_task_list           110  9.6    2.367    2.435    2.367    2.435
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.157    2.183
 make_basis_sm                       11  9.8    0.000    0.000    2.136    2.138
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.084    2.134
 parallel_gemm_fm                    81  9.0    0.000    0.000    2.113    2.115
 parallel_gemm_fm_cosma              81 10.0    2.112    2.115    2.112    2.115
 potential_pw2rs                    110 12.3    0.015    0.015    2.063    2.067
 mp_alltoall_d11v                  2046 13.8    1.814    2.061    1.814    2.061
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.789    2.003
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    1.963    1.998
 cp_fm_cholesky_decompose            22 10.9    1.726    1.738    1.726    1.738
 qs_env_update_s_mstruct             11  6.9    0.005    0.013    1.573    1.699
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.615    1.623
 dbcsr_complete_redistribute        325 12.2    0.551    0.577    1.481    1.567
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.022    0.752    1.512
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.495    1.509
 mp_allgather_i34                  2055 14.4    0.446    1.496    0.446    1.496
 acc_transpose_blocks              8220 15.4    0.041    0.042    1.393    1.445
 jit_kernel_multiply                  8 15.6    0.880    1.409    0.880    1.409
 multiply_cannon_metrocomm4        6165 15.4    0.019    0.020    0.480    1.390
 mp_irecv_dv                      24056 15.7    0.453    1.342    0.453    1.342
 qs_create_task_list                 11  7.9    0.005    0.012    1.226    1.328
 generate_qs_task_list               11  8.9    0.374    0.442    1.221    1.318
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.257    1.295
 transfer_rs2pw                     451 10.6    0.005    0.005    1.175    1.256
 mp_waitany                        9240 13.8    1.088    1.182    1.088    1.182
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=58.615000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=807.545455, yerr=12.942977
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               1.373176E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   82200
 MPI messages size (bytes):
  total size                       297.640985E+09
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       3.620936E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 572                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                  44                  1441792
     32768 < size <=   131072               18560               2432696320
    131072 < size <=  4194304               54216              84915781632
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            8808             210291069504
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3462                  67098.
 MP_Allreduce         9752                    812.
 MP_Sync                52
 MP_Alltoall          1474               16505187.
 MP_SendRecv          2310                 360267.
 MP_ISendRecv         2310                 360267.
 MP_Wait              5214
 MP_ISend             2420                1187840.
 MP_IRecv             2420                1187840.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.073    0.128   88.283   88.284
 qs_mol_dyn_low                       1  2.0    0.003    0.003   87.573   87.595
 qs_forces                           11  3.9    0.003    0.003   87.506   87.506
 qs_energies                         11  4.9    0.001    0.002   83.363   83.365
 scf_env_do_scf                      11  5.9    0.000    0.001   72.864   72.864
 velocity_verlet                     10  3.0    0.007    0.009   55.886   55.892
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   44.548   44.549
 dbcsr_multiply_generic            2055 12.4    0.123    0.128   29.443   29.546
 init_scf_loop                       11  6.9    0.000    0.000   28.246   28.247
 qs_scf_new_mos                      99  7.5    0.001    0.001   26.666   26.703
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   26.665   26.702
 prepare_preconditioner              11  7.9    0.000    0.000   26.228   26.236
 make_preconditioner                 11  8.9    0.000    0.000   26.227   26.236
 make_full_inverse_cholesky          11  9.9    0.000    0.000   20.376   25.710
 ot_scf_mini                         99  9.5    0.002    0.002   24.868   24.894
 multiply_cannon                   2055 13.4    0.329    0.354   22.447   23.212
 multiply_cannon_loop              2055 14.4    0.823    0.849   20.675   20.972
 cp_fm_upper_to_full                 70 14.2   12.802   18.379   12.802   18.379
 ot_mini                             99 10.5    0.001    0.001   14.060   14.090
 rebuild_ks_matrix                  110  8.3    0.000    0.000   13.936   13.973
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   13.936   13.972
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.639   12.672
 dbcsr_complete_redistribute        325 12.2    1.008    1.043    7.411   10.760
 multiply_cannon_multrec           8220 15.4    4.082    4.268    9.818    9.953
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.410    9.756
 qs_ot_get_derivative                99 11.5    0.001    0.001    9.496    9.524
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.836    9.151
 mp_alltoall_i22                    605 13.7    5.463    8.838    5.463    8.838
 mp_waitall_1                     84994 16.7    7.372    8.159    7.372    8.159
 qs_rho_update_rho_low              110  7.6    0.001    0.001    7.457    7.495
 calculate_rho_elec                 110  8.6    0.223    0.224    7.456    7.495
 sum_up_and_integrate               110 10.3    0.002    0.002    6.911    6.927
 integrate_v_rspace                 110 11.3    0.004    0.004    6.883    6.899
 init_scf_run                        11  5.9    0.000    0.001    6.206    6.206
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.206    6.206
 dbcsr_mm_accdrv_process          11614 15.7    3.881    4.181    5.587    5.834
 pw_transfer                       1331 11.6    0.074    0.075    5.807    5.814
 make_m2s                          4110 13.4    0.043    0.043    5.257    5.747
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    5.690    5.697
 qs_ot_get_p                        110 10.4    0.002    0.002    5.533    5.564
 make_images                       4110 14.4    0.885    0.940    5.069    5.557
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.693    5.164
 apply_single                       110 13.6    0.000    0.000    4.693    5.164
 cp_fm_cholesky_invert               11 10.9    5.117    5.122    5.117    5.122
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.019    4.794    5.037
 fft_wrap_pw1pw2_140                451 13.1    1.367    1.372    5.000    5.009
 ot_diis_step                        99 11.5    0.015    0.016    4.547    4.547
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    3.976    3.986
 density_rs2pw                      110  9.6    0.004    0.004    3.926    3.947
 grid_integrate_task_list           110 12.3    3.675    3.728    3.675    3.728
 qs_energies_init_hamiltonians       11  5.9    0.002    0.005    3.686    3.687
 hybrid_alltoall_any               4261 16.3    0.264    0.569    2.768    3.488
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    3.459    3.460
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.992    3.433
 fft3d_ps                          1111 14.6    1.883    1.896    3.394    3.399
 make_images_data                  4110 15.4    0.045    0.048    2.740    3.343
 wfi_extrapolate                     11  7.9    0.001    0.001    3.318    3.318
 calculate_dm_sparse                110  9.5    0.001    0.001    3.205    3.226
 multiply_cannon_sync_h2d          8220 15.4    3.125    3.157    3.125    3.157
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.919    2.921
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    2.880    2.881
 cp_fm_diag_elpa_base                48 14.0    2.347    2.543    2.879    2.879
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.765    2.766
 grid_collocate_task_list           110  9.6    2.667    2.697    2.667    2.697
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.636    2.652
 potential_pw2rs                    110 12.3    0.021    0.021    2.442    2.444
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.405    2.426
 qs_env_update_s_mstruct             11  6.9    0.004    0.009    2.197    2.256
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.098    2.181
 mp_alltoall_d11v                  2046 13.8    2.011    2.075    2.011    2.075
 cp_fm_cholesky_decompose            22 10.9    1.942    1.973    1.942    1.973
 qs_create_task_list                 11  7.9    0.001    0.002    1.872    1.916
 generate_qs_task_list               11  8.9    0.728    0.780    1.871    1.915
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.896    1.899
 acc_transpose_blocks              8220 15.4    0.042    0.042    1.751    1.785
 jit_kernel_multiply                 10 15.2    1.508    1.774    1.508    1.774
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.732    1.772
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=88.284000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1239.090909, yerr=47.511634
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/15/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022121472       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963544850432       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444702699520       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019188129792       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019188129792       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796573E+12       0.0%      0.0%    100.0%
 flops max/rank                      1.086553E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499744       0.0%      0.0%    100.0%
 number of processed stacks              11851392       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.8
 marketing flops                   143.508480E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank             622.768128E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10258080
 MPI messages size (bytes):
  total size                         4.456715E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     434.459031E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3542056              94711185408
     32768 < size <=   131072             1282176              73356279808
    131072 < size <=  4194304             5107038            3151762421624
   4194304 < size <= 16777216              259842            1136842803272
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4007                  57688.
 MP_Allreduce        11097                    796.
 MP_Sync                86
 MP_Alltoall          2210                3201307.
 MP_SendRecv         24130                  18752.
 MP_ISendRecv        24130                  18752.
 MP_Wait             42150
 MP_ISend            15900                 108037.
 MP_IRecv            15900                 108037.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.036    0.055  208.257  208.258
 qs_mol_dyn_low                       1  2.0    0.003    0.003  207.620  207.634
 qs_forces                           11  3.9    0.005    0.006  207.528  207.529
 qs_energies                         11  4.9    0.003    0.006  201.929  201.951
 scf_env_do_scf                      11  5.9    0.001    0.001  184.934  184.937
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  164.353  164.355
 dbcsr_multiply_generic            2485 12.5    0.177    0.181  126.529  127.219
 qs_scf_new_mos                     116  7.6    0.001    0.001  125.193  125.514
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001  125.192  125.513
 velocity_verlet                     10  3.0    0.002    0.011  122.731  122.732
 ot_scf_mini                        116  9.6    0.003    0.003  118.517  118.851
 multiply_cannon                   2485 13.5    0.231    0.242  101.707  103.789
 multiply_cannon_loop              2485 14.5    2.389    2.451   99.502  101.417
 ot_mini                            116 10.6    0.001    0.001   67.200   67.542
 multiply_cannon_multrec          59640 15.5   31.667   33.467   41.478   43.611
 qs_ot_get_derivative               116 11.6    0.001    0.001   42.376   42.714
 rebuild_ks_matrix                  127  8.3    0.001    0.001   33.416   33.842
 qs_ks_build_kohn_sham_matrix       127  9.3    0.015    0.017   33.415   33.841
 mp_waitall_1                    264810 16.5   29.594   32.906   29.594   32.906
 qs_ks_update_qs_env                127  7.6    0.001    0.001   29.983   30.376
 qs_ot_get_p                        127 10.4    0.001    0.002   29.027   29.420
 multiply_cannon_sync_h2d         59640 15.5   25.971   28.524   25.971   28.524
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   24.349   25.149
 apply_single                       127 13.6    0.001    0.001   24.349   25.149
 ot_diis_step                       116 11.6    0.007    0.008   24.536   24.537
 qs_ot_p2m_diag                      82 11.4    0.078    0.090   22.380   22.459
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002   20.667   20.911
 init_scf_loop                       11  6.9    0.000    0.000   20.505   20.507
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   19.566   19.567
 multiply_cannon_metrocomm3       59640 15.5    0.115    0.121   16.440   19.404
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   16.565   16.602
 cp_fm_diag_elpa_base                82 14.4   16.491   16.531   16.561   16.599
 prepare_preconditioner              11  7.9    0.000    0.000   15.906   15.967
 make_preconditioner                 11  8.9    0.000    0.000   15.906   15.967
 make_full_inverse_cholesky          11  9.9    0.000    0.000   15.136   15.292
 make_m2s                          4970 13.5    0.103    0.112   14.106   14.551
 make_images                       4970 14.5    0.393    0.412   13.923   14.378
 sum_up_and_integrate               127 10.3    0.002    0.005   13.905   13.921
 integrate_v_rspace                 127 11.3    0.003    0.004   13.848   13.866
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.094   13.245
 calculate_rho_elec                 127  8.7    0.045    0.063   13.094   13.244
 init_scf_run                        11  5.9    0.000    0.001   12.764   12.765
 scf_env_initial_rho_setup           11  6.9    0.003    0.009   12.764   12.765
 mp_sum_l                          7884 12.9    9.486   11.284    9.486   11.284
 dbcsr_mm_accdrv_process         123452 16.2    4.746    4.862    9.384    9.856
 wfi_extrapolate                     11  7.9    0.001    0.001    9.136    9.137
 cp_fm_cholesky_invert               11 10.9    9.049    9.057    9.049    9.057
 multiply_cannon_metrocomm1       59640 15.5    0.094    0.099    6.589    8.607
 calculate_dm_sparse                127  9.5    0.001    0.001    8.481    8.572
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    8.170    8.242
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    8.037    8.234
 pw_transfer                       1535 11.6    0.072    0.084    7.642    7.829
 make_images_data                  4970 15.5    0.066    0.073    6.878    7.797
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    7.442    7.626
 grid_integrate_task_list           127 12.3    6.973    7.548    6.973    7.548
 density_rs2pw                      127  9.7    0.006    0.006    6.734    7.369
 hybrid_alltoall_any               5155 16.4    0.289    2.231    5.989    7.131
 fft_wrap_pw1pw2_140                519 13.2    0.850    0.889    6.531    6.701
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.640    6.650
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.765    5.860
 fft3d_ps                          1281 14.7    2.179    2.829    5.466    5.794
 mp_alltoall_d11v                  2401 14.1    4.430    5.342    4.430    5.342
 grid_collocate_task_list           127  9.7    4.803    5.241    4.803    5.241
 cp_fm_cholesky_decompose            22 10.9    4.680    4.694    4.680    4.694
 potential_pw2rs                    127 12.3    0.009    0.010    4.448    4.463
 mp_sum_d                          4456 12.1    3.451    4.234    3.451    4.234
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=208.258000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=588.636364, yerr=5.431771
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             832.823296E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100943E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834845264
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58214.
 MP_Allreduce        11083                    960.
 MP_Sync                87
 MP_Alltoall          1969                5191244.
 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    0.120    0.244  193.497  193.519
 qs_mol_dyn_low                       1  2.0    0.021    0.069  191.942  191.954
 qs_forces                           11  3.9    0.004    0.004  191.038  191.058
 qs_energies                         11  4.9    0.006    0.040  184.283  184.313
 scf_env_do_scf                      11  5.9    0.001    0.001  166.938  166.947
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.009  134.045  134.047
 velocity_verlet                     10  3.0    0.037    0.086  120.410  120.429
 dbcsr_multiply_generic            2507 12.6    0.194    0.228   97.282   98.549
 qs_scf_new_mos                     117  7.6    0.001    0.001   95.537   96.102
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   95.536   96.102
 ot_scf_mini                        117  9.6    0.004    0.004   90.734   91.359
 multiply_cannon                   2507 13.6    0.504    0.572   77.073   81.801
 multiply_cannon_loop              2507 14.6    1.567    1.638   74.050   77.213
 ot_mini                            117 10.6    0.001    0.001   50.322   50.873
 multiply_cannon_multrec          30084 15.6   21.025   26.553   31.790   37.606
 mp_waitall_1                    214728 16.6   23.818   37.351   23.818   37.351
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.175   32.865
 qs_ks_build_kohn_sham_matrix       128  9.3    0.017    0.022   32.174   32.864
 init_scf_loop                       11  6.9    0.000    0.000   32.802   32.803
 qs_ks_update_qs_env                128  7.6    0.001    0.001   28.934   29.562
 multiply_cannon_metrocomm3       30084 15.6    0.098    0.104   15.547   29.310
 qs_ot_get_derivative               117 11.6    0.001    0.002   28.306   28.930
 prepare_preconditioner              11  7.9    0.000    0.000   28.510   28.577
 make_preconditioner                 11  8.9    0.000    0.000   28.510   28.577
 make_full_inverse_cholesky          11  9.9    0.000    0.000   27.204   27.748
 qs_ot_get_p                        128 10.4    0.001    0.002   22.527   23.246
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.103   23.240
 apply_single                       128 13.6    0.001    0.001   22.103   23.240
 ot_diis_step                       117 11.6    0.014    0.015   21.842   21.844
 multiply_cannon_sync_h2d         30084 15.6   18.068   20.443   18.068   20.443
 qs_ot_p2m_diag                      83 11.4    0.190    0.222   17.573   17.610
 cp_fm_cholesky_invert               11 10.9   16.644   16.656   16.644   16.656
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   16.342   16.344
 make_m2s                          5014 13.6    0.086    0.091   14.208   15.413
 make_images                       5014 14.6    1.172    1.370   13.993   15.199
 sum_up_and_integrate               128 10.3    0.002    0.005   14.037   14.067
 integrate_v_rspace                 128 11.3    0.003    0.004   13.977   14.009
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.404   13.440
 calculate_rho_elec                 128  8.7    0.087    0.104   13.404   13.439
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   13.083   13.117
 cp_fm_diag_elpa_base                83 14.4   12.826   12.931   13.077   13.106
 init_scf_run                        11  5.9    0.000    0.001   12.300   12.301
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.300   12.301
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   11.243   11.721
 multiply_cannon_metrocomm4       27577 15.6    0.100    0.113    3.828   10.916
 dbcsr_mm_accdrv_process          62242 16.2    5.458    6.143   10.208   10.768
 mp_irecv_dv                      69486 16.3    3.624   10.510    3.624   10.510
 make_images_data                  5014 15.6    0.067    0.077    8.222    9.786
 hybrid_alltoall_any               5200 16.5    0.350    1.549    6.942    9.203
 pw_transfer                       1547 11.6    0.084    0.101    8.637    8.700
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.415    8.481
 wfi_extrapolate                     11  7.9    0.006    0.043    8.408    8.409
 density_rs2pw                      128  9.7    0.006    0.006    7.112    7.703
 grid_integrate_task_list           128 12.3    7.153    7.494    7.153    7.494
 fft_wrap_pw1pw2_140                523 13.2    0.934    0.957    7.416    7.494
 cp_fm_cholesky_decompose            22 10.9    7.061    7.250    7.061    7.250
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.263    7.133
 calculate_dm_sparse                128  9.5    0.001    0.001    6.469    6.611
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.306    6.316
 fft3d_ps                          1291 14.7    2.827    3.008    5.971    6.027
 mp_sum_l                          7950 12.9    4.293    5.986    4.293    5.986
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.349    5.534
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.418    5.493
 grid_collocate_task_list           128  9.7    5.000    5.404    5.000    5.404
 mp_alltoall_d11v                  2415 14.1    4.215    4.990    4.215    4.990
 potential_pw2rs                    128 12.3    0.016    0.019    4.519    4.539
 mp_allgather_i34                  2507 14.6    1.527    4.499    1.527    4.499
 mp_sum_d                          4472 12.1    2.723    4.087    2.723    4.087
 dbcsr_complete_redistribute        395 12.7    0.769    0.854    3.196    4.051
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=193.519000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=792.454545, yerr=6.020626
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/17/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430460020736       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1958505086976       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986244964352       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992000282624       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753956716544       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613089636352       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239146475520       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239146475520       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911124992000       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.228663E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.950886E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806316384       0.0%      0.0%    100.0%
 number of processed stacks               4015680       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1694.9
 marketing flops                   145.646636E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank             935.399424E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1051232
 MPI messages size (bytes):
  total size                         2.737039E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.603648E+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              284160              37245419520
    131072 < size <=  4194304              665408            1004401590272
   4194304 < size <= 16777216               66080             937889764224
  16777216 < size                           28896             757491302400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  57897.
 MP_Allreduce        11137                    997.
 MP_Sync                87
 MP_Alltoall          1724                9394172.
 MP_SendRecv          7998                  75008.
 MP_ISendRecv         7998                  75008.
 MP_Wait             21986
 MP_ISend            11836                 275177.
 MP_IRecv            11836                 275177.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.077    0.107  175.941  175.941
 qs_mol_dyn_low                       1  2.0    0.003    0.003  175.154  175.177
 qs_forces                           11  3.9    0.004    0.005  175.063  175.065
 qs_energies                         11  4.9    0.001    0.002  168.541  168.551
 scf_env_do_scf                      11  5.9    0.001    0.001  152.617  152.618
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.009  117.929  117.929
 velocity_verlet                     10  3.0    0.001    0.002  112.640  112.642
 dbcsr_multiply_generic            2527 12.6    0.188    0.195   82.331   83.413
 qs_scf_new_mos                     118  7.6    0.001    0.001   80.601   80.954
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   80.600   80.954
 ot_scf_mini                        118  9.6    0.003    0.004   76.307   76.696
 multiply_cannon                   2527 13.6    0.508    0.526   62.558   67.466
 multiply_cannon_loop              2527 14.6    1.136    1.214   59.680   62.330
 ot_mini                            118 10.6    0.001    0.001   42.770   43.171
 init_scf_loop                       11  6.9    0.000    0.000   34.591   34.592
 mp_waitall_1                    171878 16.6   24.778   34.400   24.778   34.400
 rebuild_ks_matrix                  129  8.3    0.001    0.001   30.362   30.845
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.029   30.362   30.844
 prepare_preconditioner              11  7.9    0.000    0.000   30.616   30.664
 make_preconditioner                 11  8.9    0.000    0.000   30.616   30.664
 make_full_inverse_cholesky          11  9.9    0.000    0.000   28.275   29.670
 qs_ks_update_qs_env                129  7.6    0.001    0.001   27.395   27.830
 multiply_cannon_multrec          20216 15.6   12.996   16.803   22.472   26.327
 multiply_cannon_metrocomm3       20216 15.6    0.062    0.066   15.572   25.154
 qs_ot_get_derivative               118 11.6    0.001    0.002   22.895   23.299
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.980   21.004
 apply_single                       129 13.6    0.001    0.001   19.980   21.003
 ot_diis_step                       118 11.6    0.018    0.019   19.764   19.765
 qs_ot_get_p                        129 10.4    0.001    0.002   18.780   19.266
 make_m2s                          5054 13.6    0.078    0.084   14.714   15.838
 multiply_cannon_sync_h2d         20216 15.6   13.758   15.778   13.758   15.778
 make_images                       5054 14.6    1.167    1.248   14.477   15.597
 qs_ot_p2m_diag                      83 11.4    0.265    0.272   14.524   14.531
 cp_fm_cholesky_invert               11 10.9   14.268   14.277   14.268   14.277
 sum_up_and_integrate               129 10.3    0.002    0.003   13.987   14.011
 integrate_v_rspace                 129 11.3    0.003    0.004   13.926   13.951
 qs_rho_update_rho_low              129  7.7    0.001    0.001   13.619   13.649
 calculate_rho_elec                 129  8.7    0.131    0.146   13.618   13.648
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   13.461   13.462
 init_scf_run                        11  5.9    0.000    0.001   10.853   10.853
 scf_env_initial_rho_setup           11  6.9    0.011    0.029   10.853   10.853
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   10.278   10.299
 cp_fm_diag_elpa_base                83 14.4    9.868   10.018   10.275   10.296
 make_images_data                  5054 15.6    0.065    0.074    8.752   10.240
 hybrid_alltoall_any               5240 16.5    0.451    2.062    7.537    9.654
 multiply_cannon_metrocomm4       17689 15.6    0.066    0.075    3.558    9.593
 mp_irecv_dv                      50625 16.2    3.426    9.332    3.426    9.332
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    8.949    9.229
 dbcsr_mm_accdrv_process          41830 16.2    5.673    6.041    8.920    9.102
 pw_transfer                       1559 11.6    0.084    0.102    8.833    8.953
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.011    8.607    8.734
 grid_integrate_task_list           129 12.3    7.406    7.832    7.406    7.832
 fft_wrap_pw1pw2_140                527 13.2    1.075    1.116    7.659    7.776
 wfi_extrapolate                     11  7.9    0.001    0.001    7.403    7.403
 density_rs2pw                      129  9.7    0.006    0.006    6.947    7.379
 cp_fm_upper_to_full                105 14.8    5.740    7.236    5.740    7.236
 cp_fm_cholesky_decompose            22 10.9    7.199    7.226    7.199    7.226
 dbcsr_complete_redistribute        395 12.7    1.158    1.187    4.530    6.314
 calculate_dm_sparse                129  9.5    0.001    0.001    5.898    6.011
 fft3d_ps                          1301 14.7    2.857    3.113    5.891    6.001
 grid_collocate_task_list           129  9.7    5.192    5.479    5.192    5.479
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.437    5.443
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    4.649    5.361
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    3.371    5.151
 mp_alltoall_d11v                  2423 14.1    4.238    5.065    4.238    5.065
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.564    4.687
 mp_sum_l                          8010 12.9    3.216    4.625    3.216    4.625
 mp_allgather_i34                  2527 14.6    1.363    4.515    1.363    4.515
 potential_pw2rs                    129 12.3    0.020    0.022    4.372    4.383
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    4.010    4.049
 transfer_fm_to_dbcsr                11  9.9    0.019    0.024    2.322    4.044
 mp_alltoall_i22                    718 14.1    1.898    3.836    1.898    3.836
 qs_energies_init_hamiltonians       11  5.9    0.004    0.014    3.780    3.783
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=175.941000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=885.909091, yerr=8.897952
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1963542011904       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2714615709696       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4377645416448       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5350455508992       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5395653328896       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6594687401984       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019182452736       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019182452736       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19624853225472       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        92.796564E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.320337E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705499488       0.0%      0.0%    100.0%
 number of processed stacks               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               1.140421E+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             660837542000
  16777216 < size                           30480             532676608000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3991                  58361.
 MP_Allreduce        11055                   1084.
 MP_Sync                86
 MP_Alltoall          1700               12496361.
 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    0.017    0.037  186.870  186.870
 qs_mol_dyn_low                       1  2.0    0.003    0.003  186.022  186.051
 qs_forces                           11  3.9    0.004    0.004  185.903  185.907
 qs_energies                         11  4.9    0.002    0.003  178.815  178.825
 scf_env_do_scf                      11  5.9    0.001    0.001  161.635  161.643
 velocity_verlet                     10  3.0    0.017    0.018  123.017  123.019
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.009  115.619  115.620
 dbcsr_multiply_generic            2485 12.5    0.192    0.197   79.929   80.644
 qs_scf_new_mos                     116  7.6    0.001    0.001   79.669   79.972
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   79.668   79.971
 ot_scf_mini                        116  9.6    0.003    0.003   75.157   75.474
 multiply_cannon                   2485 13.5    0.546    0.576   55.528   58.837
 multiply_cannon_loop              2485 14.5    1.807    1.910   51.926   53.567
 init_scf_loop                       11  6.9    0.000    0.000   45.894   45.895
 ot_mini                            116 10.6    0.001    0.001   42.524   42.840
 prepare_preconditioner              11  7.9    0.000    0.000   41.798   41.831
 make_preconditioner                 11  8.9    0.000    0.000   41.798   41.831
 make_full_inverse_cholesky          11  9.9    0.012    0.023   35.536   40.529
 multiply_cannon_multrec          29820 15.5   13.378   18.675   26.382   31.332
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.113   29.441
 qs_ks_build_kohn_sham_matrix       127  9.3    0.016    0.018   29.112   29.441
 mp_waitall_1                    146592 16.7   17.049   26.907   17.049   26.907
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.238   26.531
 qs_ot_get_derivative               116 11.6    0.001    0.002   23.014   23.338
 make_m2s                          4970 13.5    0.090    0.093   20.111   21.107
 make_images                       4970 14.5    1.945    2.240   19.816   20.809
 apply_preconditioner_dbcsr         127 12.6    0.000    0.001   18.934   19.539
 apply_single                       127 13.6    0.001    0.001   18.934   19.538
 ot_diis_step                       116 11.6    0.017    0.018   19.396   19.397
 qs_ot_get_p                        127 10.4    0.002    0.002   18.851   19.216
 cp_fm_upper_to_full                104 14.8   11.515   16.928   11.515   16.928
 cp_fm_cholesky_invert               11 10.9   15.863   15.872   15.863   15.872
 multiply_cannon_metrocomm3       29820 15.5    0.048    0.051    6.483   14.868
 qs_ot_p2m_diag                      82 11.4    0.339    0.386   14.749   14.797
 sum_up_and_integrate               127 10.3    0.002    0.003   13.878   13.902
 integrate_v_rspace                 127 11.3    0.003    0.004   13.818   13.844
 qs_rho_update_rho_low              127  7.7    0.001    0.001   13.623   13.655
 calculate_rho_elec                 127  8.7    0.171    0.186   13.623   13.655
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   13.361   13.363
 dbcsr_mm_accdrv_process          61748 16.2    8.391    9.243   12.568   13.053
 dbcsr_complete_redistribute        393 12.7    1.516    1.640    9.024   12.750
 make_images_data                  4970 15.5    0.065    0.072   10.770   12.502
 hybrid_alltoall_any               5155 16.4    0.526    2.180    9.601   11.514
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    7.680   11.413
 multiply_cannon_sync_h2d         29820 15.5   10.413   11.355   10.413   11.355
 init_scf_run                        11  5.9    0.000    0.001   11.135   11.136
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   11.134   11.136
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   10.201   10.216
 cp_fm_diag_elpa_base                82 14.4    9.248    9.568   10.195   10.209
 transfer_fm_to_dbcsr                11  9.9    0.001    0.006    6.241    9.894
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    9.575    9.807
 mp_alltoall_i22                    712 14.1    5.470    9.167    5.470    9.167
 pw_transfer                       1535 11.6    0.085    0.101    9.097    9.163
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.011    8.873    8.943
 fft_wrap_pw1pw2_140                519 13.2    1.237    1.272    7.912    7.998
 grid_integrate_task_list           127 12.3    7.468    7.786    7.468    7.786
 wfi_extrapolate                     11  7.9    0.001    0.001    7.658    7.658
 multiply_cannon_metrocomm4       24850 15.5    0.080    0.091    2.844    7.570
 cp_fm_cholesky_decompose            22 10.9    7.459    7.566    7.459    7.566
 mp_irecv_dv                      75445 16.2    2.688    7.292    2.688    7.292
 density_rs2pw                      127  9.7    0.005    0.006    6.731    7.148
 calculate_dm_sparse                127  9.5    0.001    0.001    6.205    6.294
 fft3d_ps                          1281 14.7    2.972    3.015    5.947    6.006
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.599    5.651
 grid_collocate_task_list           127  9.7    5.240    5.587    5.240    5.587
 mp_alltoall_d11v                  2401 14.1    4.896    5.318    4.896    5.318
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.493    4.592
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.469    4.567
 qs_energies_init_hamiltonians       11  5.9    0.032    0.038    4.486    4.486
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    4.212    4.273
 potential_pw2rs                    127 12.3    0.022    0.023    4.235    4.245
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=186.870000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1078.636364, yerr=16.204785
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/19/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1410022950912       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1924145348608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1957871443968       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        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       11444706349056       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15019187724288       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15019187724288       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                        92.796577E+12       0.0%      0.0%    100.0%
 flops max/rank                      5.820059E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6705500544       0.0%      0.0%    100.0%
 number of processed stacks               1944496       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3448.5
 marketing flops                   143.507742E+12
 -------------------------------------------------------------------------------
 # multiplications                           2485
 max memory usage/rank               1.524625E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                  238560
 MPI messages size (bytes):
  total size                         1.321104E+12
  min size                           0.000000E+00
  max size                          52.428800E+06
  average size                       5.537828E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                1452                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                 132                  8650752
    131072 < size <=  4194304              112800              59139686400
   4194304 < size <= 16777216              104112             545846722560
  16777216 < size                           20064             716108613552
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         8852                     52.
 MP_Alltoall          9584                 804353.
 MP_ISend            39716                2104723.
 MP_IRecv            39716                2103824.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3955                  58881.
 MP_Allreduce        10965                   1170.
 MP_Sync                86
 MP_Alltoall          1700               18828171.
 MP_SendRecv          3810                 122880.
 MP_ISendRecv         3810                 122880.
 MP_Wait             16000
 MP_ISend            10600                 423612.
 MP_IRecv            10600                 423612.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.031    0.039  170.859  170.859
 qs_mol_dyn_low                       1  2.0    0.003    0.003  169.959  169.978
 qs_forces                           11  3.9    0.004    0.004  169.853  169.855
 qs_energies                         11  4.9    0.001    0.002  162.370  162.378
 scf_env_do_scf                      11  5.9    0.001    0.001  144.674  144.684
 velocity_verlet                     10  3.0    0.010    0.012  111.242  111.246
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  108.558  108.559
 dbcsr_multiply_generic            2485 12.5    0.183    0.189   71.748   72.053
 qs_scf_new_mos                     116  7.6    0.001    0.001   71.247   71.341
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   71.246   71.340
 ot_scf_mini                        116  9.6    0.003    0.004   66.842   66.911
 multiply_cannon                   2485 13.5    0.558    0.591   53.050   56.435
 multiply_cannon_loop              2485 14.5    0.799    0.831   50.110   50.772
 ot_mini                            116 10.6    0.001    0.001   37.327   37.400
 init_scf_loop                       11  6.9    0.000    0.000   35.966   35.968
 prepare_preconditioner              11  7.9    0.000    0.000   32.047   32.076
 make_preconditioner                 11  8.9    0.000    0.000   32.047   32.076
 mp_waitall_1                    124680 16.7   24.637   30.541   24.637   30.541
 make_full_inverse_cholesky          11  9.9    0.013    0.026   29.945   30.241
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.329   29.398
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   29.329   29.398
 qs_ks_update_qs_env                127  7.6    0.001    0.001   26.683   26.744
 multiply_cannon_multrec           9940 15.5   10.351   14.433   18.005   21.430
 qs_ot_get_derivative               116 11.6    0.001    0.002   20.510   20.589
 multiply_cannon_metrocomm3        9940 15.5    0.024    0.026   12.193   19.455
 cp_fm_cholesky_invert               11 10.9   18.217   18.223   18.217   18.223
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   16.834   16.966
 apply_single                       127 13.6    0.001    0.001   16.834   16.965
 qs_ot_get_p                        127 10.4    0.002    0.003   16.862   16.957
 ot_diis_step                       116 11.6    0.020    0.020   16.746   16.746
 make_m2s                          4970 13.5    0.062    0.066   14.862   15.694
 make_images                       4970 14.5    2.148    2.567   14.558   15.388
 qs_rho_update_rho_low              127  7.7    0.001    0.001   14.462   14.499
 calculate_rho_elec                 127  8.7    0.253    0.264   14.461   14.498
 sum_up_and_integrate               127 10.3    0.002    0.002   14.310   14.357
 integrate_v_rspace                 127 11.3    0.004    0.004   14.249   14.299
 qs_ot_p2m_diag                      82 11.4    0.489    0.495   13.147   13.165
 cp_dbcsr_syevd                      82 12.4    0.005    0.005   11.993   11.993
 multiply_cannon_sync_h2d          9940 15.5   10.779   11.246   10.779   11.246
 init_scf_run                        11  5.9    0.000    0.001   10.813   10.813
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.813   10.813
 pw_transfer                       1535 11.6    0.084    0.092   10.154   10.197
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.010    9.932    9.980
 make_images_data                  4970 15.5    0.054    0.065    8.544    9.889
 hybrid_alltoall_any               5155 16.4    0.836    3.753    8.362    9.750
 cp_fm_diag_elpa                     82 13.4    0.000    0.000    9.165    9.177
 cp_fm_diag_elpa_base                82 14.4    8.919    9.007    9.161    9.173
 fft_wrap_pw1pw2_140                519 13.2    1.669    1.701    8.731    8.783
 cp_fm_cholesky_decompose            22 10.9    8.181    8.290    8.181    8.290
 dbcsr_mm_accdrv_process          20590 16.1    3.344    4.476    7.307    8.047
 grid_integrate_task_list           127 12.3    7.703    8.035    7.703    8.035
 qs_ot_get_derivative_diag           76 12.4    0.002    0.002    7.969    8.024
 multiply_cannon_metrocomm1        9940 15.5    0.029    0.030    4.630    7.518
 density_rs2pw                      127  9.7    0.005    0.005    7.176    7.517
 wfi_extrapolate                     11  7.9    0.001    0.001    7.398    7.398
 fft3d_ps                          1281 14.7    3.121    3.235    6.393    6.437
 calculate_dm_sparse                127  9.5    0.001    0.001    6.101    6.166
 grid_collocate_task_list           127  9.7    5.518    5.751    5.518    5.751
 dbcsr_complete_redistribute        393 12.7    2.101    2.178    5.280    5.704
 mp_alltoall_d11v                  2401 14.1    4.761    5.409    4.761    5.409
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.314    5.324
 qs_energies_init_hamiltonians       11  5.9    0.003    0.007    5.304    5.305
 mp_allgather_i34                  2485 14.5    1.138    4.570    1.138    4.570
 potential_pw2rs                    127 12.3    0.026    0.026    4.468    4.475
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.172    4.221
 multiply_cannon_metrocomm4        7455 15.5    0.026    0.028    1.725    4.058
 mp_irecv_dv                      28618 15.9    1.686    3.984    1.686    3.984
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.589    3.898
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    3.443    3.782
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.668    3.745
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.562    3.595
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.433    3.552
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    3.539    3.548
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=170.859000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1436.272727, yerr=11.592246
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430457200640       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1962800054272       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986252263424       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1992001093632       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2753958699008       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4454954827776       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5444944789504       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5492290093056       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6712799002624       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11613077360640       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239162695680       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239162695680       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19911132921856       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        94.232994E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.786057E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806382528       0.0%      0.0%    100.0%
 number of processed stacks               1980288       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3437.1
 marketing flops                   145.650931E+12
 -------------------------------------------------------------------------------
 # multiplications                           2529
 max memory usage/rank               3.170791E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101160
 MPI messages size (bytes):
  total size                         1.144969E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.318395E+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               45648              35433480192
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592214928
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4043                  58558.
 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    0.082    0.090  295.208  295.209
 qs_mol_dyn_low                       1  2.0    0.003    0.003  294.121  294.138
 qs_forces                           11  3.9    0.009    0.013  293.754  293.756
 qs_energies                         11  4.9    0.002    0.002  284.839  284.848
 scf_env_do_scf                      11  5.9    0.001    0.001  261.587  261.598
 velocity_verlet                     10  3.0    0.014    0.015  213.032  213.072
 scf_env_do_scf_inner_loop          118  6.6    0.011    0.016  136.018  136.020
 init_scf_loop                       11  6.9    0.000    0.000  125.298  125.301
 prepare_preconditioner              11  7.9    0.000    0.000  120.423  120.443
 make_preconditioner                 11  8.9    0.000    0.000  120.423  120.443
 make_full_inverse_cholesky          11  9.9    0.038    0.039   96.237  117.545
 qs_scf_new_mos                     118  7.6    0.001    0.001   90.832   90.926
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   90.831   90.925
 ot_scf_mini                        118  9.6    0.004    0.004   85.959   85.998
 dbcsr_multiply_generic            2529 12.6    0.231    0.241   83.043   83.655
 cp_fm_upper_to_full                106 14.8   54.276   77.413   54.276   77.413
 multiply_cannon                   2529 13.6    0.687    0.720   59.643   60.901
 multiply_cannon_loop              2529 14.6    1.060    1.088   55.508   57.012
 ot_mini                            118 10.6    0.001    0.001   45.203   45.263
 dbcsr_complete_redistribute        397 12.7    3.986    4.064   30.137   43.478
 copy_fm_to_dbcsr                   210 11.7    0.001    0.001   26.622   39.857
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   24.143   37.227
 mp_alltoall_i22                    720 14.1   21.892   35.165   21.892   35.165
 rebuild_ks_matrix                  129  8.3    0.001    0.001   34.958   35.015
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.018   34.958   35.015
 cp_fm_cholesky_invert               11 10.9   33.068   33.074   33.068   33.074
 qs_ks_update_qs_env                129  7.6    0.001    0.001   32.458   32.529
 mp_waitall_1                    104580 16.8   28.155   32.439   28.155   32.439
 qs_ot_get_p                        129 10.4    0.009    0.017   25.801   25.915
 qs_ot_get_derivative               118 11.6    0.002    0.002   24.989   25.026
 qs_ot_p2m_diag                      84 11.4    0.890    0.896   21.655   21.686
 multiply_cannon_metrocomm3       10116 15.6    0.025    0.026   18.859   20.363
 make_m2s                          5058 13.6    0.074    0.077   18.723   20.278
 ot_diis_step                       118 11.6    0.022    0.023   20.180   20.181
 cp_dbcsr_syevd                      84 12.4    0.006    0.006   19.829   19.831
 make_images                       5058 14.6    3.092    3.280   18.238   19.793
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.417   19.569
 apply_single                       129 13.6    0.001    0.001   19.417   19.569
 multiply_cannon_multrec          10116 15.6   10.476   12.344   18.515   18.646
 qs_rho_update_rho_low              129  7.7    0.001    0.001   17.467   17.485
 calculate_rho_elec                 129  8.7    0.483    0.485   17.467   17.484
 cp_fm_diag_elpa                     84 13.4    0.000    0.000   16.641   16.641
 cp_fm_diag_elpa_base                84 14.4   12.097   13.705   16.636   16.637
 sum_up_and_integrate               129 10.3    0.002    0.002   16.523   16.610
 integrate_v_rspace                 129 11.3    0.005    0.005   16.459   16.547
 multiply_cannon_sync_h2d         10116 15.6   14.404   14.432   14.404   14.432
 pw_transfer                       1559 11.6    0.096    0.097   13.323   13.336
 fft_wrap_pw1pw2                   1301 12.7    0.011    0.011   13.078   13.096
 hybrid_alltoall_any               5245 16.5    1.319    3.068   10.828   12.993
 make_images_data                  5058 15.6    0.064    0.069   10.613   12.823
 init_scf_run                        11  5.9    0.000    0.001   12.677   12.678
 scf_env_initial_rho_setup           11  6.9    0.013    0.021   12.676   12.678
 fft_wrap_pw1pw2_140                527 13.2    3.270    3.336   11.655   11.685
 qs_ot_get_derivative_diag           78 12.4    0.002    0.002    9.881    9.908
 dbcsr_mm_accdrv_process          20934 16.1    4.303    6.275    7.786    9.704
 wfi_extrapolate                     11  7.9    0.001    0.001    8.963    8.963
 cp_fm_cholesky_decompose            22 10.9    8.834    8.862    8.834    8.862
 grid_integrate_task_list           129 12.3    8.620    8.816    8.620    8.816
 density_rs2pw                      129  9.7    0.005    0.005    8.434    8.483
 qs_energies_init_hamiltonians       11  5.9    0.045    0.072    8.387    8.389
 fft3d_ps                          1301 14.7    4.006    4.046    7.454    7.517
 mp_alltoall_d11v                  2429 14.1    6.861    7.035    6.861    7.035
 calculate_dm_sparse                129  9.5    0.001    0.001    6.808    6.844
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.492    6.557
 grid_collocate_task_list           129  9.7    6.469    6.544    6.469    6.544
 copy_dbcsr_to_fm                   187 11.8    0.004    0.004    6.173    6.330
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=295.209000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2880.000000, yerr=154.036005
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               1.251906E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  458208
 MPI messages size (bytes):
  total size                         3.456111E+12
  min size                           0.000000E+00
  max size                          18.735064E+06
  average size                       7.542668E+06
 MPI breakdown and total messages size (bytes):
             size <=      128              112896                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 224                  5687808
     32768 < size <=   131072               10528                813356544
    131072 < size <=  4194304               36422              76284728544
   4194304 < size <= 16777216              294266            3312457683808
  16777216 < size                            3872              66548597808
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 255646.
 MP_Allreduce         3139                   6114.
 MP_Sync                 4
 MP_Alltoall            54               26727079.
 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    0.047    0.072   85.411   85.411
 qs_energies                          1  2.0    0.000    0.000   84.462   84.470
 ls_scf                               1  3.0    0.000    0.000   83.504   83.512
 dbcsr_multiply_generic             111  6.7    0.014    0.015   72.435   72.604
 multiply_cannon                    111  7.7    0.017    0.020   55.897   56.948
 multiply_cannon_loop               111  8.7    0.228    0.243   52.485   53.655
 ls_scf_main                          1  4.0    0.000    0.000   52.240   52.251
 density_matrix_trs4                  2  5.0    0.002    0.003   46.717   46.784
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.234   28.236
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.050   27.113
 mp_waitall_1                     11031 10.9   22.167   25.082   22.167   25.082
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   24.854   24.876
 multiply_cannon_multrec           2664  9.7    8.143    8.857   15.608   17.269
 multiply_cannon_sync_h2d          2664  9.7   13.688   15.416   13.688   15.416
 make_m2s                           222  7.7    0.009    0.011   12.961   13.444
 make_images                        222  8.7    0.098    0.108   12.939   13.424
 multiply_cannon_metrocomm1        2664  9.7    0.010    0.012    9.546   12.653
 multiply_cannon_metrocomm3        2664  9.7    0.009    0.011    5.409    8.623
 make_images_data                   222  9.7    0.004    0.005    7.545    8.117
 dbcsr_mm_accdrv_process           4760 10.4    0.595    0.701    7.078    8.048
 hybrid_alltoall_any                227 10.6    0.216    1.855    6.528    7.946
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.285    7.184    6.285    7.184
 calculate_norms                   4752  9.8    5.515    6.235    5.515    6.235
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.009    5.204
 mp_sum_l                           887  5.1    3.045    4.708    3.045    4.708
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.016    2.065    3.816
 mp_irecv_dv                       6231 10.9    2.048    3.783    2.048    3.783
 make_images_sizes                  222  9.7    0.000    0.000    0.708    3.612
 mp_alltoall_i44                    222 10.7    0.707    3.612    0.707    3.612
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.236    3.548
 arnoldi_extremal                     4  6.8    0.000    0.000    3.197    3.220
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.197    3.220
 build_subspace                      16  8.4    0.009    0.012    3.102    3.104
 ls_scf_post                          1  4.0    0.000    0.000    3.030    3.038
 ls_scf_store_result                  1  5.0    0.000    0.000    2.850    2.890
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.352    2.854
 dbcsr_merge_single_wm              555 10.7    0.460    0.566    2.344    2.845
 make_images_pack                   222  9.7    2.209    2.622    2.211    2.623
 dbcsr_sort_data                    658 11.4    2.143    2.591    2.143    2.591
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.014    2.306    2.552
 dbcsr_matrix_vector_mult_local     304 10.0    2.064    2.459    2.066    2.461
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.309    2.398
 buffer_matrices_ensure_size        222  8.7    1.765    2.129    1.765    2.129
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.806    1.807
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.797    1.798
 qs_ks_build_kohn_sham_matrix         3  8.3    0.002    0.008    1.796    1.798
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.411000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1123.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               2.134876E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  106560
 MPI messages size (bytes):
  total size                         2.699093E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      25.329324E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               23040                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                3264                325830144
    131072 < size <=  4194304                5280               3328561104
   4194304 < size <= 16777216               12709             156766962056
  16777216 < size                           62267            2538670978840
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  10075.
 MP_Sync                 4
 MP_Alltoall            47               15335933.
 MP_SendRecv           141                  57600.
 MP_ISendRecv          141                  57600.
 MP_Wait               687
 MP_ISend              462                 414589.
 MP_IRecv              462                 413870.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.199    0.244   90.649   90.654
 qs_energies                          1  2.0    0.000    0.000   89.232   89.258
 ls_scf                               1  3.0    0.000    0.000   87.743   87.770
 dbcsr_multiply_generic             111  6.7    0.015    0.015   73.800   74.184
 multiply_cannon                    111  7.7    0.028    0.044   52.651   56.287
 ls_scf_main                          1  4.0    0.000    0.000   54.165   54.169
 multiply_cannon_loop               111  8.7    0.136    0.147   49.825   52.589
 density_matrix_trs4                  2  5.0    0.002    0.003   48.527   48.766
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.836   29.838
 mp_waitall_1                      9105 10.9   20.480   29.133   20.480   29.133
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.637   28.714
 multiply_cannon_multrec           1332  9.7   13.314   17.025   22.665   27.488
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003   26.158   26.168
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.008   11.317   20.365
 make_m2s                           222  7.7    0.006    0.008   14.933   15.521
 make_images                        222  8.7    1.373    1.698   14.902   15.491
 dbcsr_mm_accdrv_process           4041 10.4    0.336    0.520    8.949   10.490
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.465    9.965    8.465    9.965
 make_images_data                   222  9.7    0.004    0.005    8.652    9.588
 hybrid_alltoall_any                227 10.6    0.541    2.553    8.106    9.517
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.181    7.619
 mp_irecv_dv                       3311 11.0    3.160    7.564    3.160    7.564
 mp_sum_l                           887  5.1    4.793    7.305    4.793    7.305
 calculate_norms                   2376  9.8    6.061    6.736    6.061    6.736
 multiply_cannon_sync_h2d          1332  9.7    4.914    6.304    4.914    6.304
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.584    5.715
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.869    5.055
 arnoldi_extremal                     4  6.8    0.000    0.000    4.561    4.574
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.561    4.574
 build_subspace                      16  8.4    0.014    0.021    4.313    4.316
 ls_scf_post                          1  4.0    0.000    0.000    3.742    3.768
 ls_scf_store_result                  1  5.0    0.000    0.000    3.382    3.525
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.105    3.336
 dbcsr_matrix_vector_mult_local     304 10.0    2.733    3.209    2.735    3.211
 mp_allgather_i34                   111  8.7    0.809    3.034    0.809    3.034
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.158    2.931
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.608    2.684
 dbcsr_data_new                    4174 10.1    2.120    2.432    2.120    2.432
 make_images_pack                   222  9.7    1.821    2.110    1.824    2.113
 dbcsr_sort_data                    436 11.2    1.838    2.096    1.838    2.096
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.848    1.850
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.835    1.838
 qs_ks_build_kohn_sham_matrix         3  8.3    0.001    0.002    1.835    1.838
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.654000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1766.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               2.911560E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                   46176
 MPI messages size (bytes):
  total size                         1.924064E+12
  min size                           0.000000E+00
  max size                         108.059888E+06
  average size                      41.668048E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                9984                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                3328               1170063360
   4194304 < size <= 16777216                1870              19378539600
  16777216 < size                           30994            1903514987232
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265448.
 MP_Allreduce         3138                  10896.
 MP_Sync                 4
 MP_Alltoall            47               23526250.
 MP_SendRecv            93                  57600.
 MP_ISendRecv           93                  57600.
 MP_Wait               639
 MP_ISend              462                 560046.
 MP_IRecv              462                 560662.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.193    0.468   94.738   94.739
 qs_energies                          1  2.0    0.000    0.000   92.378   92.394
 ls_scf                               1  3.0    0.001    0.006   90.708   90.728
 dbcsr_multiply_generic             111  6.7    0.015    0.016   75.238   75.617
 ls_scf_main                          1  4.0    0.000    0.000   56.668   56.673
 multiply_cannon                    111  7.7    0.032    0.110   52.077   55.814
 multiply_cannon_loop               111  8.7    0.116    0.130   49.296   53.627
 density_matrix_trs4                  2  5.0    0.002    0.003   50.788   50.941
 mp_waitall_1                      7281 11.0   23.446   32.770   23.446   32.770
 ls_scf_init_scf                      1  4.0    0.000    0.002   30.210   30.213
 ls_scf_init_matrix_S                 1  5.0    0.000    0.001   28.978   29.069
 matrix_sqrt_Newton_Schulz            2  6.5    0.015    0.042   26.635   26.652
 multiply_cannon_multrec            888  9.7   12.691   15.376   21.348   24.631
 multiply_cannon_metrocomm3         888  9.7    0.004    0.004   11.029   22.504
 make_m2s                           222  7.7    0.006    0.007   16.263   17.053
 make_images                        222  8.7    1.585    1.862   16.225   17.014
 make_images_data                   222  9.7    0.004    0.004    9.458   10.562
 hybrid_alltoall_any                227 10.6    0.638    2.947    8.989   10.131
 dbcsr_mm_accdrv_process           3754 10.4    0.313    0.490    8.175    9.413
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.738    8.923    7.738    8.923
 mp_sum_l                           887  5.1    5.248    8.695    5.248    8.695
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.473    7.193
 multiply_cannon_sync_h2d           888  9.7    5.981    7.140    5.981    7.140
 mp_irecv_dv                       2335 11.1    2.457    7.131    2.457    7.131
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.000    6.891
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.604    6.675
 arnoldi_extremal                     4  6.8    0.000    0.003    5.069    5.107
 arnoldi_normal_ev                    4  7.8    0.011    0.032    5.069    5.107
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.768    4.980
 calculate_norms                   1584  9.8    4.393    4.869    4.393    4.869
 build_subspace                      16  8.4    0.014    0.021    4.726    4.734
 ls_scf_post                          1  4.0    0.002    0.015    3.830    3.848
 mp_allgather_i34                   111  8.7    0.900    3.819    0.900    3.819
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.403    3.737
 dbcsr_matrix_vector_mult_local     304 10.0    3.004    3.578    3.007    3.580
 ls_scf_store_result                  1  5.0    0.000    0.000    3.430    3.506
 ls_scf_dm_to_ks                      2  5.0    0.002    0.029    2.833    2.940
 dbcsr_data_new                    4116  9.9    2.111    2.460    2.111    2.460
 dbcsr_sort_data                    325 11.1    1.884    2.187    1.884    2.187
 make_images_sizes                  222  9.7    0.000    0.000    0.968    2.179
 mp_alltoall_i44                    222 10.7    0.968    2.179    0.968    2.179
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.739000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2224.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               3.318886E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                   50616
 MPI messages size (bytes):
  total size                         1.536549E+12
  min size                           0.000000E+00
  max size                          72.286792E+06
  average size                      30.356986E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               10368                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1056                104411904
    131072 < size <=  4194304                3168                831638784
   4194304 < size <= 16777216                3103              33613273640
  16777216 < size                           32921            1501999894888
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 266673.
 MP_Allreduce         3138                  13030.
 MP_Sync                 4
 MP_Alltoall            47               30278988.
 MP_SendRecv            69                  86400.
 MP_ISendRecv           69                  86400.
 MP_Wait               531
 MP_ISend              378                 823502.
 MP_IRecv              378                 823753.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.058    0.086   99.592   99.594
 qs_energies                          1  2.0    0.000    0.000   98.687   98.702
 ls_scf                               1  3.0    0.001    0.008   96.849   96.865
 dbcsr_multiply_generic             111  6.7    0.016    0.017   80.365   80.620
 ls_scf_main                          1  4.0    0.000    0.000   59.026   59.027
 multiply_cannon                    111  7.7    0.049    0.126   53.516   57.235
 density_matrix_trs4                  2  5.0    0.002    0.003   52.815   52.944
 multiply_cannon_loop               111  8.7    0.154    0.168   48.503   51.237
 ls_scf_init_scf                      1  4.0    0.000    0.002   34.551   34.554
 ls_scf_init_matrix_S                 1  5.0    0.000    0.002   33.250   33.307
 mp_waitall_1                      6369 11.0   23.304   31.733   23.304   31.733
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.003   30.769   30.783
 multiply_cannon_multrec           1332  9.7   14.062   16.981   22.044   25.111
 make_m2s                           222  7.7    0.007    0.008   21.262   22.649
 make_images                        222  8.7    3.146    3.610   21.212   22.601
 multiply_cannon_metrocomm3        1332  9.7    0.003    0.003    9.730   17.967
 make_images_data                   222  9.7    0.004    0.004   11.933   13.512
 hybrid_alltoall_any                227 10.6    0.796    3.754   11.239   13.006
 dbcsr_mm_accdrv_process           3641 10.4    0.297    0.488    7.622    9.167
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.178    8.671    7.178    8.671
 mp_sum_l                           887  5.1    4.013    7.150    4.013    7.150
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.093    6.050
 multiply_cannon_sync_h2d          1332  9.7    5.403    6.013    5.403    6.013
 mp_irecv_dv                       3229 10.9    2.067    5.972    2.067    5.972
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.001    5.405
 arnoldi_extremal                     4  6.8    0.000    0.000    5.320    5.335
 arnoldi_normal_ev                    4  7.8    0.002    0.006    5.320    5.335
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.467    5.084
 build_subspace                      16  8.4    0.014    0.021    4.968    4.976
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.601    4.780
 calculate_norms                   2376  9.8    4.223    4.624    4.223    4.624
 mp_allgather_i34                   111  8.7    2.113    4.382    2.113    4.382
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.588    3.900
 dbcsr_matrix_vector_mult_local     304 10.0    3.169    3.674    3.171    3.676
 dbcsr_sort_data                    658 11.4    3.064    3.515    3.064    3.515
 ls_scf_post                          1  4.0    0.002    0.015    3.272    3.287
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.803    3.239
 dbcsr_merge_single_wm              555 10.7    0.533    0.664    2.794    3.231
 ls_scf_dm_to_ks                      2  5.0    0.001    0.008    3.041    3.103
 ls_scf_store_result                  1  5.0    0.000    0.000    2.995    3.056
 compute_matrix_preconditioner        1  6.0    0.001    0.001    2.487    2.495
 dbcsr_data_release               10477 10.7    1.594    2.414    1.594    2.414
 dbcsr_finalize                     304  7.8    0.049    0.062    1.807    2.016
 acc_transpose_blocks              1332  9.7    0.008    0.009    1.702    2.011
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.992    1.993
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=99.594000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2720.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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               4.716519E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                   10656
 MPI messages size (bytes):
  total size                         1.149035E+12
  min size                           0.000000E+00
  max size                         203.538048E+06
  average size                     107.829832E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                2304                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 768                702038016
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            7584            1148332810224
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                2                     12.
 MP_Allreduce          705                    128.
 MP_Alltoall           310               12920694.
 MP_ISend             1776               40180424.
 MP_IRecv             1776               40465030.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 265536.
 MP_Allreduce         3129                  15263.
 MP_Sync                 4
 MP_Alltoall            47               46208988.
 MP_SendRecv            45                 115200.
 MP_ISendRecv           45                 115200.
 MP_Wait               528
 MP_ISend              420                 924980.
 MP_IRecv              420                 924528.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.096    0.114   92.936   92.936
 qs_energies                          1  2.0    0.000    0.000   91.785   91.786
 ls_scf                               1  3.0    0.000    0.000   89.820   89.824
 dbcsr_multiply_generic             111  6.7    0.017    0.018   70.905   71.063
 ls_scf_main                          1  4.0    0.000    0.000   56.507   56.507
 multiply_cannon                    111  7.7    0.080    0.122   52.825   56.076
 multiply_cannon_loop               111  8.7    0.088    0.094   50.224   51.528
 density_matrix_trs4                  2  5.0    0.002    0.003   49.639   49.705
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.927   29.930
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.565   28.593
 mp_waitall_1                      5436 11.0   24.473   28.136   24.473   28.136
 matrix_sqrt_Newton_Schulz            2  6.5    0.081    0.090   26.403   26.417
 multiply_cannon_multrec            444  9.7   13.644   16.412   20.810   22.042
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   10.948   15.801
 make_m2s                           222  7.7    0.005    0.005   13.448   14.400
 make_images                        222  8.7    2.042    2.480   13.381   14.330
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001    6.149   12.960
 make_images_data                   222  9.7    0.003    0.004    8.194    9.703
 hybrid_alltoall_any                227 10.6    0.802    3.812    8.136    9.691
 multiply_cannon_sync_h2d           444  9.7    6.784    8.032    6.784    8.032
 dbcsr_mm_accdrv_process           3003 10.4    0.352    0.408    6.849    7.972
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.486    7.574    6.486    7.574
 arnoldi_extremal                     4  6.8    0.000    0.000    6.067    6.078
 arnoldi_normal_ev                    4  7.8    0.191    0.195    6.067    6.078
 build_subspace                      16  8.4    0.015    0.019    5.466    5.477
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.315    4.466
 mp_sum_l                           887  5.1    2.630    4.396    2.630    4.396
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.148    4.359
 dbcsr_matrix_vector_mult_local     304 10.0    3.666    4.142    3.668    4.144
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.538    3.706
 mp_allgather_i34                   111  8.7    1.157    3.690    1.157    3.690
 calculate_norms                    792  9.8    3.607    3.679    3.607    3.679
 mp_irecv_dv                       1241 11.2    1.527    3.670    1.527    3.670
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.497    3.541
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.871    3.406
 ls_scf_post                          1  4.0    0.000    0.000    3.386    3.388
 ls_scf_store_result                  1  5.0    0.000    0.000    3.157    3.189
 make_images_sizes                  222  9.7    0.000    0.000    0.866    3.183
 mp_alltoall_i44                    222 10.7    0.866    3.182    0.866    3.182
 dbcsr_finalize                     304  7.8    0.062    0.077    2.203    2.304
 dbcsr_data_new                    4608  9.7    1.799    2.275    1.799    2.275
 dbcsr_merge_all                    275  8.9    0.480    0.526    2.056    2.137
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.070    2.071
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.038    2.039
 qs_ks_build_kohn_sham_matrix         3  8.3    0.011    0.015    2.038    2.039
 qs_energies_init_hamiltonians        1  3.0    0.000    0.001    1.949    1.949
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.936000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3755.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_performance_tests/26/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    23 x    23 x    23      234439235724792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       234.439236E+12       0.0%      0.0%    100.0%
 flops max/rank                     30.358840E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         9634225188       0.0%      0.0%    100.0%
 number of processed stacks                339931       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0   28341.7
 marketing flops                     1.742118E+15
 -------------------------------------------------------------------------------
 # multiplications                            111
 max memory usage/rank               8.818209E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                    4440
 MPI messages size (bytes):
  total size                       770.525954E+09
  min size                           0.000000E+00
  max size                         399.069120E+06
  average size                     173.541888E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                 640                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                 640                468025344
   4194304 < size <= 16777216                   0                        0
  16777216 < size                            3160             770057961712
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             1026                 284089.
 MP_Allreduce         3123                  21388.
 MP_Sync                 4
 MP_Alltoall            47               88727262.
 MP_SendRecv            42                 732600.
 MP_ISendRecv           42                 732600.
 MP_Wait               267
 MP_ISend              180                3337386.
 MP_IRecv              180                3339494.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.143    0.160  106.347  106.348
 qs_energies                          1  2.0    0.000    0.000  104.380  104.382
 ls_scf                               1  3.0    0.000    0.000  101.334  101.337
 dbcsr_multiply_generic             111  6.7    0.024    0.028   74.769   74.923
 ls_scf_main                          1  4.0    0.000    0.000   63.542   63.542
 density_matrix_trs4                  2  5.0    0.002    0.003   54.515   54.596
 multiply_cannon                    111  7.7    0.184    0.270   48.508   50.509
 multiply_cannon_loop               111  8.7    0.098    0.098   45.505   46.209
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.980   33.981
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.370   32.385
 matrix_sqrt_Newton_Schulz            2  6.5    0.045    0.053   29.546   29.553
 mp_waitall_1                      4527 11.1   21.699   25.708   21.699   25.708
 make_m2s                           222  7.7    0.005    0.005   22.574   23.664
 make_images                        222  8.7    3.579    3.876   22.466   23.554
 multiply_cannon_multrec            444  9.7   17.881   18.460   22.572   23.183
 hybrid_alltoall_any                227 10.6    1.656    3.649   12.817   15.730
 make_images_data                   222  9.7    0.003    0.004   12.948   15.099
 multiply_cannon_metrocomm3         444  9.7    0.001    0.001   10.163   10.966
 multiply_cannon_sync_h2d           444  9.7    8.791    8.840    8.791    8.840
 arnoldi_extremal                     4  6.8    0.000    0.000    7.368    7.373
 arnoldi_normal_ev                    4  7.8    0.135    0.141    7.368    7.373
 build_subspace                      16  8.4    0.026    0.036    6.691    6.698
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.034    5.367    5.521
 dbcsr_matrix_vector_mult_local     304 10.0    4.971    5.265    4.974    5.268
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.160    5.250
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.884    5.153
 dbcsr_mm_accdrv_process           1814 10.4    0.222    0.356    4.507    4.636
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.170    4.301    4.170    4.301
 ls_scf_post                          1  4.0    0.000    0.000    3.813    3.814
 mp_allgather_i34                   111  8.7    1.123    3.631    1.123    3.631
 make_images_sizes                  222  9.7    0.000    0.000    1.464    3.598
 mp_alltoall_i44                    222 10.7    1.464    3.598    1.464    3.598
 ls_scf_store_result                  1  5.0    0.000    0.000    3.517    3.552
 calculate_norms                    792  9.8    3.229    3.274    3.229    3.274
 dbcsr_finalize                     304  7.8    0.082    0.089    3.082    3.165
 qs_energies_init_hamiltonians        1  3.0    0.001    0.003    3.015    3.015
 dbcsr_merge_all                    275  8.9    0.884    0.912    2.866    2.943
 dbcsr_complete_redistribute          5  7.6    1.435    1.476    2.754    2.865
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.399    2.508
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.506    2.508
 dbcsr_sort_data                    325 11.1    2.442    2.505    2.442    2.505
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.439    2.441
 qs_ks_build_kohn_sham_matrix         3  8.3    0.022    0.025    2.439    2.441
 dbcsr_new_transposed                 4  7.5    0.242    0.253    2.285    2.306
 dbcsr_data_new                    6591  9.6    1.818    2.269    1.818    2.269
 dbcsr_frobenius_norm                74  6.6    2.057    2.134    2.190    2.228
 dbcsr_add_d                        103  6.2    0.000    0.000    2.126    2.206
 dbcsr_add_anytype                  103  7.2    0.859    0.892    2.126    2.206
 dbcsr_data_release               12724 10.6    1.985    2.181    1.985    2.181
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=106.348000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6994.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/14e431119277e2f0aa53cf24ac09b5860de697e5_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             584.830976E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged               102097920
 MPI messages size (bytes):
  total size                        37.227590E+12
  min size                           0.000000E+00
  max size                           4.551360E+06
  average size                     364.626312E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              731472                        0
       128 < size <=     8192            11922720              97670922240
      8192 < size <=    32768            24718992             614677610496
     32768 < size <=   131072            20000256            1970081366016
    131072 < size <=  4194304            42515668           24886801223040
   4194304 < size <= 16777216             2208812            9656099886720
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4640                  78072.
 MP_Allreduce        13232                   2081.
 MP_Sync              1064
 MP_Alltoall          2588              703486506.
 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    0.074    0.198  230.707  230.713
 qs_mol_dyn_low                       1  2.0    0.029    0.292  228.997  229.026
 qs_forces                            5  3.8    0.015    0.028  228.720  228.746
 qs_energies                          5  4.8    0.003    0.035  225.705  225.778
 scf_env_do_scf                       5  5.8    0.001    0.015  211.527  211.529
 scf_env_do_scf_inner_loop          105  6.6    0.007    0.055  183.427  183.428
 qs_scf_new_mos                     105  7.6    0.000    0.001  143.142  143.369
 qs_scf_loop_do_ot                  105  8.6    0.002    0.025  143.141  143.369
 ot_scf_mini                        105  9.6    0.004    0.019  133.280  133.435
 dbcsr_multiply_generic            1445 12.2    0.149    0.187  132.330  132.797
 multiply_cannon                   1445 13.2    0.276    0.324  112.869  115.243
 multiply_cannon_loop              1445 14.2    2.838    2.980  111.106  112.446
 velocity_verlet                      4  3.0    0.013    0.093  107.647  107.648
 ot_mini                            105 10.6    0.001    0.001   60.648   60.806
 multiply_cannon_multrec          69360 15.2   29.793   35.668   39.876   45.495
 qs_ot_get_p                        112 10.4    0.001    0.001   42.561   42.881
 mp_waitall_1                    488190 16.1   34.982   41.927   34.982   41.927
 qs_ot_get_derivative                55 11.6    0.001    0.001   38.926   39.066
 multiply_cannon_metrocomm3       69360 15.2    0.201    0.213   25.715   33.357
 multiply_cannon_sync_h2d         69360 15.2   29.043   33.155   29.043   33.155
 qs_ot_p2m_diag                      40 11.0    0.020    0.032   31.669   31.739
 rebuild_ks_matrix                  110  8.4    0.000    0.000   29.534   29.680
 qs_ks_build_kohn_sham_matrix       110  9.4    0.014    0.094   29.534   29.679
 cp_dbcsr_syevd                      40 12.0    0.002    0.002   28.378   28.379
 init_scf_loop                        7  6.6    0.002    0.051   28.069   28.070
 qs_ks_update_qs_env                112  7.6    0.001    0.001   27.166   27.302
 cp_fm_syevd                         40 13.0    0.000    0.001   23.243   23.374
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   22.985   23.268
 apply_single                        62 13.6    0.000    0.000   22.984   23.268
 prepare_preconditioner               7  7.6    0.000    0.000   22.915   22.942
 make_preconditioner                  7  8.6    0.002    0.052   22.915   22.942
 ot_new_cg_direction                 55 11.6    0.001    0.001   21.000   21.005
 cp_fm_redistribute_end              40 14.0    9.268   18.487    9.273   18.488
 cp_fm_syevd_base                    40 14.0    9.208   18.430    9.208   18.430
 qs_rho_update_rho_low              110  7.6    0.001    0.001   16.937   17.264
 calculate_rho_elec                 110  8.6    0.030    0.046   16.937   17.264
 make_full_inverse_cholesky           7  9.6    0.000    0.000   15.408   15.480
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   14.829   14.978
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.174   14.289
 mp_sum_l                          4764 12.2   12.348   13.129   12.348   13.129
 pw_transfer                       1645 12.4    0.079    0.094   12.163   12.344
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.014   12.025   12.208
 calculate_dm_sparse                110  9.5    0.000    0.001   11.466   11.674
 density_rs2pw                      110  9.6    0.005    0.006   11.089   11.526
 init_scf_run                         5  5.8    0.000    0.001   10.965   10.966
 scf_env_initial_rho_setup            5  6.8    0.002    0.003   10.965   10.966
 qs_vxc_create                      110 10.4    0.005    0.022   10.847   10.879
 cp_fm_cholesky_invert                7 10.6   10.808   10.816   10.808   10.816
 fft_wrap_pw1pw2_240                915 15.0    0.834    0.907   10.606   10.787
 dbcsr_mm_accdrv_process         154766 15.8    6.263    6.407    9.951   10.756
 qs_ot_get_derivative_diag           18 12.0    0.000    0.000   10.430   10.508
 check_diag                          80 13.5    8.683    8.935    9.514    9.645
 fft3d_pb                           915 16.0    2.395    2.575    8.789    8.968
 sum_up_and_integrate                60 10.3    0.001    0.009    8.580    8.591
 integrate_v_rspace                  60 11.3    0.002    0.002    8.562    8.575
 transfer_rs2pw                     445 10.6    0.007    0.009    8.012    8.477
 xc_rho_set_and_dset_create         110 12.4    0.079    0.180    7.605    7.855
 multiply_cannon_metrocomm1       69360 15.2    0.098    0.103    4.769    7.508
 xc_vxc_pw_create                    60 11.3    0.039    0.071    7.299    7.334
 make_m2s                          2890 13.2    0.078    0.087    6.703    7.296
 make_full_single_inverse             7  9.6    0.003    0.043    7.182    7.210
 make_images                       2890 14.2    0.236    0.256    6.596    7.190
 xc_pw_derive                       510 13.4    0.005    0.006    6.606    6.681
 acc_transpose_blocks             69360 15.2    0.357    0.390    5.768    6.211
 mp_alltoall_z22v                  2340 17.7    5.791    6.091    5.791    6.091
 calculate_first_density_matrix       1  7.0    0.001    0.017    5.875    5.891
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.017    5.755    5.771
 mp_waitany                        7680 13.5    4.628    5.344    4.628    5.344
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    5.249    5.314
 potential_pw2rs                     60 12.3    0.002    0.003    4.737    4.760
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=230.713000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=553.800000, yerr=3.815757
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: 14e431119277e2f0aa53cf24ac09b5860de697e5
Summary: empty
Status: OK