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


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 GIT Revision: d8a4189bb71bd2b243de4999ff8a786f3563fdee


################# ARCHITECTURE FILE ##################
#!/bin/bash
#
# CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition)
#
# Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1,
#              Cray-FFTW 3.3.8.10, COSMA 2.6.6, ELPA 2023.05.001,
#              HDF5 1.14.2, LIBINT 2.6.0, LIBPEXSI 1.2.0,
#              LIBXC 6.2.2, LIBVORI 220621, LIBXSMM 1.17,
#              PLUMED 2.9.0, SIRIUS 7.4.3, SPGLIB 1.16.2,
#              LIBGRPP 20231215
#
# Usage: Source this arch file and then run make as instructed.
#        A full toolchain installation is performed as default.
#        Replace or adapt the "module add" commands below if needed.
#
# Last update: 15.12.2023
#
# \
   if [ "${0}" = "${BASH_SOURCE}" ]; then \
      echo "ERROR: Script ${0##*/} must be sourced"; \
      echo "Usage: source ${0##*/}"; \
      exit 1; \
   fi; \
   this_file=${BASH_SOURCE##*/}; \
   if [ -n "${1}" ]; then \
      gcc_version="${1}"; \
   else \
      gcc_version="9.3.0"; \
   fi; \
   module add daint-gpu; \
   module rm PrgEnv-cray; \
   module add PrgEnv-gnu; \
   module rm gcc; \
   module add gcc/${gcc_version}; \
   module add cray-fftw/3.3.8.10; \
   module add cudatoolkit; \
   echo "Expected setup:"; \
   echo "   cray-mpich/7.7.18"; \
   echo "   craype-haswell"; \
   echo "   daint-gpu/21.09"; \
   echo "   craype/2.7.10"; \
   echo "   cray-libsci/20.09.1"; \
   echo "   PrgEnv-gnu/6.0.10"; \
   echo "   gcc/${gcc_version}"; \
   echo "   cray-fftw/3.3.8.10"; \
   echo "   cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \
   module list; \
   module -f save cp2k_gpu_gnu_psmp; \
   echo "To load the required modules in your batch job script, use:"; \
   echo "   module restore cp2k_gpu_gnu_psmp"; \
   cd tools/toolchain; \
   ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \
   cd ../..; \
   printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
   source ${PWD}/tools/toolchain/install/setup; \
   printf "done\n"; \
   echo "Check the output above for error messages and consistency!"; \
   echo; \
   echo "If everything is OK, you can build a CP2K production binary with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
   echo; \
   echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \
   echo "or build CP2K as a library with"; \
   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \
   echo; \
   return

# Set options
DO_CHECKS      := no
USE_ACC        := yes
USE_COSMA      := 2.6.6
USE_ELPA       := 2023.05.001
USE_HDF5       := 1.14.2
USE_LIBGRPP    := 20231215
USE_LIBINT     := 2.6.0
USE_LIBPEXSI   := 1.2.0
USE_LIBVORI    := 220621
USE_LIBXC      := 6.2.2
USE_LIBXSMM    := 1.17
USE_PLUMED     := 2.9.0
#USE_QUIP       := 0.9.10
USE_SIRIUS     := 7.4.3
USE_SPGLIB     := 1.16.2
# Only needed for SIRIUS
LIBVDWXC_VER   := 0.4.0
SPFFT_VER      := 1.0.6
SPLA_VER       := 1.5.5
# Only needed for LIBPEXSI
SCOTCH_VER     := 6.0.0
SUPERLU_VER    := 6.1.0

LMAX           := 5
MAX_CONTR      := 4

GPUVER         := P100
OFFLOAD_TARGET := cuda

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

CFLAGS         += $(DFLAGS)

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

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

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

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

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

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


===== TESTS (description) =====
 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 RI-RPA/RI-MP2 correlation energy
 input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp
 required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp']
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 15
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/01
 job id: 50575202
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/02
 job id: 50575203
 --- Point ---
 name: 20
 plot: h2o_32_ri_rpa_mp2
 regex: Total MP2 Time= 
 label: RI-MP2 (8n/6r/2t)
 --- Point ---
 name: 21
 plot: h2o_32_ri_rpa_mp2_mem
 regex: Estimated peak process memory 
 label: RI-MP2 (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/03
 job id: 50575204
 --- Point ---
 name: 100
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 101
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/04
 job id: 50575205
 --- Point ---
 name: 102
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 103
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/05
 job id: 50575206
 --- Point ---
 name: 104
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 105
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/06
 job id: 50575207
 --- Point ---
 name: 106
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 107
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/07
 job id: 50575208
 --- Point ---
 name: 108
 plot: h2o_64_md
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 109
 plot: h2o_64_md_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-64 test - DBCSR dominated (MPI/OMP)
 input file: benchmarks/QS/H2O-64.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 5
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/08
 job id: 50575209
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/09
 job id: 50575210
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/10
 job id: 50575211
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/11
 job id: 50575212
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/12
 job id: 50575213
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/13
 job id: 50575214
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/14
 job id: 50575215
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/15
 job id: 50575217
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/16
 job id: 50575218
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/17
 job id: 50575221
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/18
 job id: 50575222
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/19
 job id: 50575223
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/20
 job id: 50575225
 --- Point ---
 name: 410
 plot: h2o_256_md
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 411
 plot: h2o_256_md_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/21
 job id: 50575226
 --- Point ---
 name: 500
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/12r/1t)
 --- Point ---
 name: 501
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/12r/1t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 6
 # threads/rank = 2
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/22
 job id: 50575227
 --- Point ---
 name: 502
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/6r/2t)
 --- Point ---
 name: 503
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/6r/2t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 4
 # threads/rank = 3
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/23
 job id: 50575229
 --- Point ---
 name: 504
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/4r/3t)
 --- Point ---
 name: 505
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/4r/3t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 3
 # threads/rank = 4
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/24
 job id: 50575230
 --- Point ---
 name: 506
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/3r/4t)
 --- Point ---
 name: 507
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/3r/4t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 2
 # threads/rank = 6
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/25
 job id: 50575232
 --- Point ---
 name: 508
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/2r/6t)
 --- Point ---
 name: 509
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/2r/6t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: H2O-32 (NREP 3) linear scaling test (864 H2O)
 input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp
 required files: []
 output file: result.log
 # nodes = 8
 # ranks/node = 1
 # threads/rank = 12
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/26
 job id: 50575233
 --- Point ---
 name: 510
 plot: h2o_32_nrep3_ls
 regex: CP2K  
 label: (8n/1r/12t)
 --- Point ---
 name: 511
 plot: h2o_32_nrep3_ls_mem
 regex: Estimated peak process memory 
 label: (8n/1r/12t)
 ~~~~~~~ END TEST ~~~~~~~

 ~~~~~~~~~ TEST ~~~~~~~~~
 description: 512 H2O (4 NVE MD steps on 64 nodes)
 input file: benchmarks/QS/00512_H2O/H2O-512_md.inp
 required files: []
 output file: result.log
 # nodes = 64
 # ranks/node = 12
 # threads/rank = 1
 nrepeat = 1
 time[min] = 10
 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/27
 job id: 50575234
 --- 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/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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    0.021    0.035  167.741  167.741
 farming_run                          1  2.0  166.954  166.956  167.706  167.711
 -------------------------------------------------------------------------------


 @@@@@@@@@@ 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               1.493369E+09
 # max total images/rank                        1
 # max 3D layers                                1
 # MPI messages exchanged                    2592
 MPI messages size (bytes):
  total size                         1.140326E+09
  min size                           0.000000E+00
  max size                           1.663488E+06
  average size                     439.940750E+03
 MPI breakdown and total messages size (bytes):
             size <=      128                 132                        0
       128 < size <=     8192                 348                  2850816
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                1536                179306496
    131072 < size <=  4194304                 576                958169088
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               14                     12.
 MP_Allreduce         2308                     54.
 MP_Alltoall          4670                 822215.
 MP_ISend             2604                  90577.
 MP_IRecv             2604                  90574.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               12
 MP_Bcast              230                1134128.
 MP_Allreduce          571                1938539.
 MP_Sync                25
 MP_Alltoall            38                9316958.
 MP_SendRecv           120                 384007.
 MP_ISendRecv           45                 235435.
 MP_Wait               191
 MP_comm_split          10
 MP_ISend              127                3867574.
 MP_IRecv              127                3866554.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.007    0.027  146.803  146.803
 qs_energies                          1  2.0    0.000    0.000  146.546  146.548
 mp2_main                             1  3.0    0.000    0.000  143.950  143.952
 mp2_gpw_main                         1  4.0    0.027    0.034  142.615  142.617
 mp2_ri_gpw_compute_in                1  5.0    0.171    0.173   93.081   93.443
 mp2_ri_gpw_compute_in_loop           1  6.0    0.003    0.004   54.639   55.001
 rpa_ri_compute_en                    1  5.0    0.019    0.021   49.428   49.550
 mp2_eri_3c_integrate_gpw           272  7.0    0.152    0.167   41.046   46.087
 get_2c_integrals                     1  6.0    0.008    0.009   37.246   38.270
 rpa_num_int                          1  6.0    0.890   14.238   32.913   32.922
 integrate_v_rspace                 273  8.0    0.436    0.453   24.628   29.490
 pw_transfer                       6555 10.6    0.374    0.390   26.807   27.226
 fft_wrap_pw1pw2                   5465 11.4    0.045    0.047   25.437   25.862
 grid_integrate_task_list           273  9.0   20.533   25.850   20.533   25.850
 fft_wrap_pw1pw2_100               2178 12.4    0.029    0.031   22.970   23.404
 rpa_num_int_RPA_matrix_operati       8  7.0    0.000    0.000   12.106   19.534
 compute_2c_integrals                 1  7.0    0.002    0.002   19.464   19.465
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.003   18.579   19.084
 mp2_eri_2c_integrate_gpw             1  9.0    2.367    2.414   18.578   19.083
 cp_fm_cholesky_decompose            12  8.2   17.855   18.819   17.855   18.819
 calc_mat_Q                           8  8.0    0.000    0.000   10.861   18.288
 contract_S_to_Q                      8  9.0    0.000    0.000   10.285   17.709
 cholesky_decomp                      1  7.0    0.000    0.000   16.644   17.681
 parallel_gemm_fm                    14  9.1    0.000    0.000    9.877   17.237
 parallel_gemm_fm_cosma              14 10.1    9.877   17.237    9.877   17.237
 fft3d_s                           5443 13.4   16.101   16.417   16.122   16.439
 mp_sync                             25  8.8   14.054   16.253   14.054   16.253
 create_integ_mat                     1  6.0    7.109    8.135   16.060   16.070
 ao_to_mo_and_store_B_mult_1        272  7.0   10.770   15.317   10.770   15.317
 calculate_wavefunction             272  8.0    5.426    5.579   12.334   13.029
 calc_potential_gpw                 544  9.5    0.004    0.005    8.220    8.741
 mp2_eri_2c_integrate_gpw_pot_l     272 10.0    0.001    0.001    8.080    8.413
 mp_sum_iv                           50  7.4    1.101    8.274    1.101    8.274
 potential_pw2rs                    545 10.0    0.106    0.109    7.500    8.133
 get_minimax_grid                     1  7.0    2.816    3.227    6.889    7.896
 collocate_single_gaussian          272 10.0    0.039    0.042    7.329    7.608
 array2fm                             1  7.0    0.000    0.000    6.884    7.256
 get_rpa_minimax_coeff                1  8.0    4.073    4.670    4.073    4.670
 pw_scatter_s                      2720 13.7    4.332    4.567    4.332    4.567
 pw_gather_s                       2722 13.2    3.443    3.737    3.443    3.737
 array2fm_buffer_send                 1  8.0    2.909    3.189    2.909    3.189
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=142.616588, yerr=0.000000
PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2809.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/02/result.log


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

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast               22                 200775.
 MP_Allreduce          424                      9.
 MP_Sync                 4
 MP_comm_split           1
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.024    0.036  435.723  435.725
 farming_run                          1  2.0  434.587  434.598  435.679  435.683
 -------------------------------------------------------------------------------


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32             16777216       0.0%      0.0%    100.0%
 flops    14 x    32 x    32            565182464       0.0%      0.0%    100.0%
 flops    29 x    32 x    32            585367552       0.0%      0.0%    100.0%
 flops    14 x    14 x    32            626196480       0.0%      0.0%    100.0%
 flops    29 x    14 x    32            638582784       0.0%      0.0%    100.0%
 flops    14 x    29 x    32            638582784       0.0%      0.0%    100.0%
 flops    29 x    29 x    32            682057728       0.0%      0.0%    100.0%
 flops    14 x    32 x    14         897827141120       0.0%      0.0%    100.0%
 flops    29 x    32 x    14         929989394432       0.0%      0.0%    100.0%
 flops    14 x    32 x    29         929989394432       0.0%      0.0%    100.0%
 flops    29 x    32 x    29         963203301376       0.0%      0.0%    100.0%
 flops    32 x    32 x    14        1693481172992       0.0%      0.0%    100.0%
 flops    32 x    32 x    29        1753962643456       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         7.172206E+12       0.0%      0.0%    100.0%
 flops max/rank                    150.696064E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          249788822       0.0%      0.0%    100.0%
 number of processed stacks                 98736       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    2529.9
 marketing flops                     7.174951E+12
 -------------------------------------------------------------------------------
 # multiplications                           1140
 max memory usage/rank               1.239458E+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               13798312.
 MP_SendRecv          2876                2171486.
 MP_ISendRecv         1034                 172620.
 MP_Wait              1346
 MP_comm_split           7
 MP_ISend              264                 362227.
 MP_IRecv              264                 362718.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.012    0.032  217.361  217.362
 qs_energies                          1  2.0    0.002    0.012  217.033  217.039
 scf_env_do_scf                       1  3.0    0.000    0.000  114.873  114.874
 qs_ks_update_qs_env                  5  5.0    0.000    0.000  113.727  113.736
 rebuild_ks_matrix                    4  6.0    0.000    0.000  113.726  113.734
 qs_ks_build_kohn_sham_matrix         4  7.0    0.056    0.064  113.726  113.734
 hfx_ks_matrix                        4  8.0    0.001    0.001  113.306  113.311
 integrate_four_center                4  9.0    0.152    0.463  113.305  113.310
 integrate_four_center_main           4 10.0    0.084    0.479  102.008  104.977
 integrate_four_center_bin          269 11.0  101.924  104.933  101.924  104.933
 mp2_main                             1  3.0    0.019    0.094  101.817  101.824
 mp2_gpw_main                         1  4.0    0.054    0.095  100.734  100.747
 init_scf_loop                        1  4.0    0.000    0.000   96.903   96.904
 mp2_ri_gpw_compute_in                1  5.0    0.068    0.099   73.862   74.947
 mp2_ri_gpw_compute_in_loop           1  6.0    0.002    0.021   53.776   54.858
 mp2_eri_3c_integrate_gpw            91  7.0    0.145    0.163   41.552   46.344
 integrate_v_rspace                  95  8.0    0.397    0.564   28.078   32.734
 pw_transfer                       2240 10.6    0.146    0.166   29.499   29.856
 fft_wrap_pw1pw2                   1868 11.4    0.018    0.021   28.528   28.926
 mp2_ri_gpw_compute_en                1  5.0    0.056    0.062   26.621   28.708
 ao_to_mo_and_store_B_mult_1         91  7.0   10.556   28.370   10.556   28.370
 grid_integrate_task_list            95  9.0   23.434   28.259   23.434   28.259
 fft_wrap_pw1pw2_100                730 12.4    0.013    0.014   26.264   26.656
 mp2_ri_gpw_compute_en_RI_loop        1  6.0    1.837    1.879   24.878   24.889
 get_2c_integrals                     1  6.0    0.006    0.058   19.973   20.024
 compute_2c_integrals                 1  7.0    0.002    0.004   18.931   18.955
 fft3d_s                           1823 13.4   18.461   18.815   18.474   18.828
 compute_2c_integrals_loop_lm         1  8.0    0.001    0.001   18.565   18.761
 mp2_eri_2c_integrate_gpw             1  9.0    1.738    1.899   18.564   18.761
 scf_env_do_scf_inner_loop            4  4.0    0.000    0.000   17.967   17.967
 calculate_wavefunction              91  8.0    2.035    2.068    9.637    9.863
 mp2_ri_gpw_compute_en_expansio     172  7.0    0.555    0.581    8.732    9.026
 potential_pw2rs                    186 10.0    0.033    0.034    8.446    8.992
 local_gemm                         172  8.0    8.177    8.481    8.177    8.481
 mp2_eri_2c_integrate_gpw_pot_l      91 10.0    0.001    0.001    8.124    8.453
 mp2_ri_gpw_compute_en_comm          22  7.0    0.503    0.522    7.923    8.293
 calc_potential_gpw                 182  9.5    0.002    0.002    7.908    8.096
 collocate_single_gaussian           91 10.0    0.018    0.033    7.723    7.927
 mp_sync                             37 10.5    3.276    6.745    3.276    6.745
 integrate_four_center_load           4 10.0    0.000    0.000    6.734    6.739
 hfx_load_balance                     1 11.0    0.000    0.000    6.734    6.739
 mp2_ri_gpw_compute_en_ener         172  7.0    6.342    6.400    6.342    6.400
 mp_sendrecv_dm3                   2068  8.0    5.943    6.340    5.943    6.340
 pw_gather_s                        912 13.2    4.481    4.882    4.481    4.882
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=100.731517, yerr=0.000000
PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1499.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/03/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     29.277748E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               5055360       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      29.1
 marketing flops                     2.107592E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             453.455872E+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                 329962.
 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    0.008    0.033  123.034  123.035
 qs_mol_dyn_low                       1  2.0    0.004    0.014  122.752  122.760
 velocity_verlet                     10  3.0    0.002    0.002   92.756   93.422
 mp_sum_dm                          438  4.9   62.967   63.661   62.967   63.661
 md_write_output                     11  3.9    0.622   59.327    0.667   63.578
 update_particle_set                 20  4.0    0.000    0.000   62.908   63.574
 qs_forces                           11  3.9    0.002    0.002   59.142   59.143
 md_output                           10  3.0    0.000    0.000    0.606   57.979
 qs_energies                         11  4.9    0.002    0.002   57.565   57.576
 scf_env_do_scf                      11  5.9    0.001    0.001   51.249   51.249
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   48.866   48.866
 qs_scf_new_mos                     108  7.5    0.000    0.001   37.526   37.824
 qs_scf_loop_do_ot                  108  8.5    0.000    0.001   37.525   37.824
 dbcsr_multiply_generic            2286 12.5    0.095    0.100   36.608   37.064
 ot_scf_mini                        108  9.5    0.002    0.002   35.686   35.891
 multiply_cannon                   2286 13.5    0.187    0.193   27.594   29.560
 multiply_cannon_loop              2286 14.5    1.848    1.956   26.715   28.710
 ot_mini                            108 10.5    0.001    0.001   21.955   22.251
 qs_ot_get_derivative               108 11.5    0.001    0.001   18.800   19.011
 mp_waitall_1                    245248 16.5   10.232   16.312   10.232   16.312
 multiply_cannon_metrocomm3       54864 15.5    0.073    0.078    6.887   13.813
 multiply_cannon_multrec          54864 15.5    3.569    5.515    7.554   10.847
 qs_ot_get_p                        119 10.4    0.001    0.002    8.789    9.064
 rebuild_ks_matrix                  119  8.3    0.000    0.000    8.579    8.746
 qs_ks_build_kohn_sham_matrix       119  9.3    0.010    0.011    8.579    8.746
 mp_sum_l                          7287 12.8    6.484    8.385    6.484    8.385
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.545    7.700
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    6.706    7.190
 multiply_cannon_sync_h2d         54864 15.5    5.037    6.703    5.037    6.703
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    6.141    6.269
 dbcsr_mm_accdrv_process          76910 16.1    1.859    2.908    3.900    5.569
 qs_ot_p2m_diag                      50 11.0    0.004    0.006    5.470    5.509
 qs_rho_update_rho_low              119  7.7    0.000    0.001    4.945    5.115
 calculate_rho_elec                 119  8.7    0.011    0.016    4.944    5.114
 sum_up_and_integrate               119 10.3    0.001    0.002    5.012    5.019
 integrate_v_rspace                 119 11.3    0.002    0.003    5.001    5.008
 init_scf_run                        11  5.9    0.000    0.001    4.941    4.942
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    4.941    4.941
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    4.635    4.635
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    4.344    4.345
 cp_fm_redistribute_end              50 14.0    2.218    4.313    2.225    4.317
 write_trajectory                    44  4.9    0.035    3.321    0.045    4.250
 cp_fm_diag_elpa_base                50 14.0    2.085    4.191    2.089    4.198
 multiply_cannon_metrocomm1       54864 15.5    0.056    0.062    2.240    3.626
 calculate_dm_sparse                119  9.5    0.000    0.000    3.071    3.262
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.018    3.254
 apply_single                       119 13.6    0.000    0.000    3.018    3.254
 density_rs2pw                      119  9.7    0.004    0.004    2.814    2.923
 ot_diis_step                       108 11.5    0.006    0.006    2.825    2.826
 qs_ot_get_orbitals                 108 10.5    0.000    0.000    2.652    2.748
 acc_transpose_blocks             54864 15.5    0.226    0.248    2.225    2.733
 jit_kernel_multiply                 13 15.8    1.976    2.579    1.976    2.579
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=123.035000, yerr=0.000000
PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=432.181818, yerr=1.113404
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             488.902656E+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    0.046    0.141  106.223  106.296
 qs_mol_dyn_low                       1  2.0    0.003    0.004   93.711  105.914
 velocity_verlet                     10  3.0    0.001    0.002   66.475   67.392
 qs_forces                           11  3.9    0.012    0.081   45.572   45.574
 mp_sum_dm                          438  4.9   43.179   44.134   43.179   44.134
 md_write_output                     11  3.9    0.362   17.368    0.918   43.991
 update_particle_set                 20  4.0    0.000    0.000   43.071   43.988
 qs_energies                         11  4.9    0.012    0.046   43.489   43.505
 md_output                           10  3.0    0.000    0.000    4.904   39.209
 scf_env_do_scf                      11  5.9    0.001    0.002   37.945   37.946
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   35.058   35.059
 write_trajectory                    44  4.9    0.096    4.607    0.555   26.623
 dbcsr_multiply_generic            2286 12.5    0.101    0.104   23.178   23.766
 qs_scf_new_mos                     108  7.5    0.001    0.001   22.239   22.473
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   22.239   22.472
 write_particle_coordinates          11  5.9    0.459   22.016    0.459   22.016
 ot_scf_mini                        108  9.5    0.002    0.003   21.248   21.418
 multiply_cannon                   2286 13.5    0.209    0.217   17.238   19.196
 multiply_cannon_loop              2286 14.5    1.198    1.260   15.856   18.109
 mp_max_l                            33  2.8   12.205   16.339   12.205   16.339
 write_restart                       10  4.0    0.050    2.406    4.136   16.339
 update_input                         1  5.0    1.479    5.916    4.085   16.339
 ot_mini                            108 10.5    0.001    0.001   13.111   13.356
 mp_waitall_1                    200699 16.5    6.262   11.336    6.262   11.336
 qs_ot_get_derivative               108 11.5    0.001    0.001   10.594   10.765
 update_subsys                        1  6.0    2.604   10.414    2.607   10.424
 multiply_cannon_metrocomm3       27432 15.5    0.072    0.075    4.178    9.527
 multiply_cannon_multrec          27432 15.5    1.808    4.209    6.158    9.017
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.630    7.848
 qs_ks_build_kohn_sham_matrix       119  9.3    0.025    0.051    7.630    7.848
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.518    6.717
 dbcsr_mm_accdrv_process          47894 16.0    3.575    5.709    4.269    6.356
 qs_ot_get_p                        119 10.4    0.001    0.002    5.079    5.305
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.923    4.815
 mp_sum_l                          7287 12.8    2.509    4.577    2.509    4.577
 sum_up_and_integrate               119 10.3    0.001    0.003    4.410    4.433
 integrate_v_rspace                 119 11.3    0.006    0.037    4.395    4.420
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.344    4.397
 calculate_rho_elec                 119  8.7    0.021    0.024    4.344    4.397
 init_scf_run                        11  5.9    0.000    0.001    4.148    4.149
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    4.148    4.149
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    3.137    4.121
 apply_single                       119 13.6    0.000    0.000    3.137    4.121
 make_m2s                          4572 13.5    0.052    0.053    3.009    3.359
 make_images                       4572 14.5    0.206    0.246    2.919    3.267
 qs_ot_p2m_diag                      50 11.0    0.009    0.013    3.233    3.258
 external_control                   118  7.2    0.064    3.051    3.079    3.138
 mp_bcast_b_src                     168  9.3    3.019    3.138    3.019    3.138
 init_scf_loop                       11  6.9    0.001    0.004    2.858    2.860
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.799    2.800
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.631    2.720
 density_rs2pw                      119  9.7    0.004    0.004    2.574    2.646
 ot_diis_step                       108 11.5    0.011    0.011    2.442    2.445
 calculate_first_density_matrix       1  7.0    0.006    0.050    2.378    2.381
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    2.365    2.367
 cp_fm_redistribute_end              50 14.0    1.199    2.331    1.204    2.335
 pw_transfer                       1439 11.6    0.065    0.068    2.246    2.312
 cp_fm_diag_elpa_base                50 14.0    1.097    2.230    1.126    2.266
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.154    2.223
 calculate_dm_sparse                119  9.5    0.000    0.001    2.138    2.213
 multiply_cannon_sync_h2d         27432 15.5    1.649    2.195    1.649    2.195
 potential_pw2rs                    119 12.3    0.006    0.006    2.096    2.130
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=106.296000, yerr=0.000000
PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.818182, yerr=1.748671
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/05/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                     59.051995E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               3143552       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0      46.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             520.216576E+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    3.250    6.420   83.373   84.748
 qs_mol_dyn_low                       1  2.0    0.003    0.003   73.865   78.156
 velocity_verlet                     10  3.0    0.001    0.002   54.264   55.306
 qs_forces                           11  3.9    0.002    0.003   40.385   40.385
 qs_energies                         11  4.9    0.001    0.002   38.777   38.781
 scf_env_do_scf                      11  5.9    0.000    0.001   33.805   33.805
 mp_sum_dm                          438  4.9   32.318   33.366   32.318   33.366
 md_write_output                     11  3.9    0.862   27.559    1.043   33.330
 update_particle_set                 20  4.0    0.000    0.000   32.285   33.327
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.007   30.949   30.949
 md_output                           10  3.0    0.000    0.000    0.910   29.056
 dbcsr_multiply_generic            2286 12.5    0.096    0.098   18.195   18.497
 qs_scf_new_mos                     108  7.5    0.001    0.001   17.333   17.355
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   17.333   17.354
 ot_scf_mini                        108  9.5    0.002    0.002   16.497   16.518
 multiply_cannon                   2286 13.5    0.195    0.202   14.061   14.650
 multiply_cannon_loop              2286 14.5    0.867    0.930   13.118   13.880
 ot_mini                            108 10.5    0.001    0.001   10.123   10.156
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.486    8.508
 multiply_cannon_multrec          18288 15.5    1.870    2.907    6.953    7.273
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.582    6.631
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.582    6.630
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.818    5.859
 dbcsr_mm_accdrv_process          38222 16.0    4.917    5.709    4.990    5.775
 write_trajectory                    44  4.9    0.154    4.913    0.181    5.770
 mp_bcast_b_src                     168 10.2    4.735    4.926    4.735    4.926
 external_control                   118  7.2    0.152    4.855    4.884    4.916
 mp_waitall_1                    158411 16.6    3.437    4.773    3.437    4.773
 mp_max_l                            33  2.8    4.292    4.431    4.292    4.431
 write_restart                       10  4.0    0.138    4.427    0.139    4.427
 sum_up_and_integrate               119 10.3    0.001    0.001    4.079    4.095
 integrate_v_rspace                 119 11.3    0.003    0.003    4.066    4.082
 qs_ot_get_p                        119 10.4    0.001    0.002    3.972    4.010
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.859    3.880
 mp_sum_l                          7287 12.8    3.317    3.880    3.317    3.880
 calculate_rho_elec                 119  8.7    0.031    0.031    3.859    3.880
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.174    3.781
 init_scf_run                        11  5.9    0.000    0.001    3.695    3.696
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.695    3.695
 init_scf_loop                       11  6.9    0.000    0.000    2.836    2.836
 multiply_cannon_metrocomm3       18288 15.5    0.048    0.050    1.640    2.834
 qs_ot_p2m_diag                      50 11.0    0.012    0.013    2.617    2.630
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.081    2.528
 apply_single                       119 13.6    0.000    0.000    2.081    2.528
 density_rs2pw                      119  9.7    0.004    0.004    2.394    2.483
 make_m2s                          4572 13.5    0.044    0.045    2.200    2.423
 make_images                       4572 14.5    0.193    0.207    2.114    2.337
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.296    2.296
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.284    2.285
 pw_transfer                       1439 11.6    0.065    0.069    2.113    2.140
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.020    2.048
 prepare_preconditioner              11  7.9    0.000    0.000    2.026    2.030
 make_preconditioner                 11  8.9    0.000    0.000    2.026    2.030
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    1.995    2.006
 cp_fm_diag_elpa                     50 13.0    0.000    0.000    1.970    1.979
 cp_fm_diag_elpa_base                50 14.0    1.943    1.960    1.968    1.977
 calculate_dm_sparse                119  9.5    0.000    0.001    1.954    1.966
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.853    1.954
 grid_integrate_task_list           119 12.3    1.804    1.898    1.804    1.898
 potential_pw2rs                    119 12.3    0.007    0.008    1.838    1.855
 acc_transpose_blocks             18288 15.5    0.079    0.081    1.646    1.752
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    1.712    1.714
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=84.748000, yerr=0.000000
PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.272727, yerr=0.962091
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             560.373760E+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    0.007    0.025   92.871   92.872
 qs_mol_dyn_low                       1  2.0    0.003    0.003   92.571   92.713
 velocity_verlet                     10  3.0    0.001    0.002   71.617   73.657
 md_write_output                     11  3.9    1.586   38.039    2.047   49.085
 mp_sum_dm                          438  4.9   46.937   48.984   46.937   48.984
 update_particle_set                 20  4.0    0.000    0.000   46.908   48.948
 qs_forces                           11  3.9    0.002    0.002   43.602   43.602
 qs_energies                         11  4.9    0.001    0.001   41.811   41.817
 md_output                           10  3.0    0.000    0.000    1.685   40.374
 scf_env_do_scf                      11  5.9    0.000    0.001   36.484   36.485
 scf_env_do_scf_inner_loop          108  6.5    0.002    0.006   32.745   32.745
 dbcsr_multiply_generic            2286 12.5    0.101    0.103   20.598   20.712
 qs_scf_new_mos                     108  7.5    0.001    0.001   19.029   19.085
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   19.029   19.085
 ot_scf_mini                        108  9.5    0.002    0.003   17.949   18.003
 multiply_cannon                   2286 13.5    0.219    0.229   16.246   16.666
 multiply_cannon_loop              2286 14.5    1.498    1.612   15.117   15.547
 write_trajectory                    44  4.9    0.213    5.093    0.461   11.046
 ot_mini                            108 10.5    0.001    0.001   10.871   10.942
 multiply_cannon_multrec          27432 15.5    2.458    3.133    9.024    9.325
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.944    9.002
 dbcsr_mm_accdrv_process          47916 15.9    6.142    7.709    6.463    7.772
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.888    6.934
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.888    6.933
 qs_ks_update_qs_env                119  7.6    0.001    0.001    6.089    6.131
 write_particle_coordinates          11  5.9    0.248    5.953    0.248    5.953
 mp_bcast_b_src                     168 10.2    4.578    4.834    4.578    4.834
 external_control                   118  7.2    0.198    4.746    4.772    4.818
 qs_ot_get_p                        119 10.4    0.001    0.002    4.130    4.210
 sum_up_and_integrate               119 10.3    0.001    0.001    3.984    3.992
 integrate_v_rspace                 119 11.3    0.003    0.003    3.973    3.981
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.890    3.928
 calculate_rho_elec                 119  8.7    0.040    0.046    3.890    3.928
 init_scf_run                        11  5.9    0.000    0.001    3.924    3.925
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.924    3.924
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.241    3.727
 init_scf_loop                       11  6.9    0.000    0.000    3.713    3.714
 mp_waitall_1                    137007 16.6    2.347    3.106    2.347    3.106
 make_m2s                          4572 13.5    0.054    0.057    2.722    2.939
 make_images                       4572 14.5    0.274    0.332    2.613    2.829
 prepare_preconditioner              11  7.9    0.000    0.000    2.820    2.829
 make_preconditioner                 11  8.9    0.000    0.000    2.820    2.829
 make_full_inverse_cholesky          11  9.9    0.000    0.000    2.414    2.752
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.236    2.713
 apply_single                       119 13.6    0.000    0.000    2.236    2.713
 qs_ot_p2m_diag                      50 11.0    0.015    0.023    2.544    2.556
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.507    2.541
 acc_transpose_blocks             27432 15.5    0.120    0.122    2.374    2.520
 density_rs2pw                      119  9.7    0.003    0.004    2.311    2.416
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.331    2.332
 pw_transfer                       1439 11.6    0.065    0.069    2.225    2.265
 calculate_dm_sparse                119  9.5    0.000    0.001    2.221    2.264
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.133    2.175
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.115    2.115
 grid_integrate_task_list           119 12.3    1.836    1.913    1.836    1.913
 ot_diis_step                       108 11.5    0.012    0.012    1.878    1.879
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=92.872000, yerr=0.000000
PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=532.181818, yerr=4.488737
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             612.028416E+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    1.645    3.952   87.855   88.896
 qs_mol_dyn_low                       1  2.0    0.003    0.003   75.321   84.730
 velocity_verlet                     10  3.0    0.019    0.020   56.444   58.706
 md_output                           10  3.0    0.000    0.000    2.891   46.222
 md_write_output                     11  3.9    2.625   41.994    2.718   43.460
 qs_forces                           11  3.9    0.002    0.002   38.472   38.473
 qs_energies                         11  4.9    0.002    0.002   36.697   36.700
 mp_sum_dm                          438  4.9   33.956   36.222   33.956   36.222
 update_particle_set                 20  4.0    0.000    0.000   33.926   36.188
 scf_env_do_scf                      11  5.9    0.000    0.001   31.578   31.578
 scf_env_do_scf_inner_loop          108  6.5    0.003    0.006   28.715   28.716
 dbcsr_multiply_generic            2286 12.5    0.094    0.096   14.916   15.020
 qs_scf_new_mos                     108  7.5    0.001    0.001   13.863   13.898
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   13.863   13.898
 ot_scf_mini                        108  9.5    0.002    0.002   13.074   13.104
 multiply_cannon                   2286 13.5    0.224    0.229   11.653   12.228
 multiply_cannon_loop              2286 14.5    0.649    0.674   10.523   10.824
 mp_max_l                            33  2.8    9.409   10.036    9.409   10.036
 ot_mini                            108 10.5    0.001    0.001    7.606    7.644
 multiply_cannon_multrec           9144 15.5    2.010    2.215    6.496    6.730
 mp_bcast_b_src                     168 10.2    6.013    6.499    6.013    6.499
 external_control                   118  7.2    0.399    6.383    6.408    6.485
 rebuild_ks_matrix                  119  8.3    0.000    0.000    6.318    6.357
 qs_ks_build_kohn_sham_matrix       119  9.3    0.012    0.013    6.318    6.357
 qs_ot_get_derivative               108 11.5    0.001    0.001    6.234    6.263
 qs_ks_update_qs_env                119  7.6    0.001    0.001    5.626    5.662
 dbcsr_mm_accdrv_process          12550 15.8    3.693    4.410    4.373    4.454
 sum_up_and_integrate               119 10.3    0.001    0.001    3.850    3.855
 integrate_v_rspace                 119 11.3    0.003    0.003    3.840    3.845
 qs_rho_update_rho_low              119  7.7    0.001    0.001    3.764    3.778
 calculate_rho_elec                 119  8.7    0.060    0.061    3.763    3.778
 init_scf_run                        11  5.9    0.000    0.001    3.635    3.635
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.635    3.635
 qs_ot_get_p                        119 10.4    0.002    0.002    3.440    3.481
 mp_waitall_1                    115863 16.7    2.157    2.987    2.157    2.987
 init_scf_loop                       11  6.9    0.000    0.000    2.835    2.837
 write_restart                       10  4.0    0.173    2.769    0.174    2.770
 make_m2s                          4572 13.5    0.034    0.035    2.266    2.551
 make_images                       4572 14.5    0.269    0.302    2.176    2.459
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.397    2.397
 pw_transfer                       1439 11.6    0.066    0.068    2.301    2.317
 qs_ot_p2m_diag                      50 11.0    0.022    0.023    2.229    2.232
 fft_wrap_pw1pw2                   1201 12.6    0.008    0.008    2.208    2.225
 density_rs2pw                      119  9.7    0.003    0.003    2.113    2.162
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    2.103    2.121
 mp_sum_l                          7287 12.8    1.801    2.075    1.801    2.075
 prepare_preconditioner              11  7.9    0.000    0.000    2.058    2.064
 make_preconditioner                 11  8.9    0.000    0.000    2.058    2.064
 make_full_inverse_cholesky          11  9.9    0.000    0.000    1.940    1.977
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    1.954    1.955
 grid_integrate_task_list           119 12.3    1.881    1.936    1.881    1.936
 calculate_dm_sparse                119  9.5    0.000    0.000    1.888    1.911
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=88.896000, yerr=0.000000
PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=581.000000, yerr=4.369314
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/08/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32          26877100032       0.0%      0.0%    100.0%
 flops     9 x     9 x    32          44168260608       0.0%      0.0%    100.0%
 flops    22 x     9 x    32          53835724800       0.0%      0.0%    100.0%
 flops     9 x    22 x    32          53885500416       0.0%      0.0%    100.0%
 flops    32 x    32 x     9          63568871424       0.0%      0.0%    100.0%
 flops    22 x    22 x    32          67007283200       0.0%      0.0%    100.0%
 flops    32 x    32 x    22          77695287296       0.0%      0.0%    100.0%
 flops     9 x    32 x    32          78422999040       0.0%      0.0%    100.0%
 flops    22 x    32 x    32          95850332160       0.0%      0.0%    100.0%
 flops     9 x    32 x     9         266263676928       0.0%      0.0%    100.0%
 flops    22 x    32 x     9         326697440256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22         326697440256       0.0%      0.0%    100.0%
 flops    22 x    32 x    22         399918497792       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         1.880888E+12       0.0%      0.0%    100.0%
 flops max/rank                    235.585836E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          146984760       0.0%      0.0%    100.0%
 number of processed stacks               1388964       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     105.8
 marketing flops                     2.107587E+12
 -------------------------------------------------------------------------------
 # multiplications                           2286
 max memory usage/rank             772.169728E+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    3.126    5.675   86.071   87.281
 qs_mol_dyn_low                       1  2.0    0.003    0.003   78.544   81.366
 velocity_verlet                     10  3.0    0.002    0.002   54.433   57.750
 qs_forces                           11  3.9    0.002    0.002   51.592   51.593
 qs_energies                         11  4.9    0.001    0.002   49.522   49.527
 scf_env_do_scf                      11  5.9    0.001    0.001   43.419   43.419
 scf_env_do_scf_inner_loop          108  6.5    0.004    0.009   34.663   34.664
 mp_sum_dm                          438  4.9   23.254   26.585   23.254   26.585
 md_write_output                     11  3.9    2.276   18.206    3.319   26.539
 update_particle_set                 20  4.0    0.000    0.000   23.218   26.534
 md_output                           10  3.0    0.000    0.000    2.632   21.038
 dbcsr_multiply_generic            2286 12.5    0.113    0.114   20.571   20.845
 qs_scf_new_mos                     108  7.5    0.001    0.001   19.354   19.446
 qs_scf_loop_do_ot                  108  8.5    0.001    0.001   19.353   19.445
 ot_scf_mini                        108  9.5    0.002    0.002   18.109   18.208
 multiply_cannon                   2286 13.5    0.298    0.302   15.700   16.902
 multiply_cannon_loop              2286 14.5    0.865    0.877   14.293   15.315
 ot_mini                            108 10.5    0.001    0.001   10.738   10.868
 multiply_cannon_multrec           9144 15.5    3.398    4.804    8.894    8.980
 init_scf_loop                       11  6.9    0.000    0.000    8.723    8.727
 qs_ot_get_derivative               108 11.5    0.001    0.001    8.545    8.644
 write_trajectory                    44  4.9    0.614    4.907    1.042    8.332
 rebuild_ks_matrix                  119  8.3    0.000    0.000    7.899    8.062
 qs_ks_build_kohn_sham_matrix       119  9.3    0.013    0.013    7.899    8.062
 prepare_preconditioner              11  7.9    0.000    0.000    7.673    7.688
 make_preconditioner                 11  8.9    0.000    0.000    7.672    7.688
 make_full_inverse_cholesky          11  9.9    0.000    0.000    6.173    7.562
 qs_ks_update_qs_env                119  7.6    0.001    0.001    7.131    7.279
 dbcsr_mm_accdrv_process          12550 15.8    4.542    6.577    5.354    6.612
 mp_bcast_b_src                     168 10.2    4.136    4.833    4.136    4.833
 external_control                   118  7.2    0.580    4.640    4.693    4.745
 cp_fm_upper_to_full                 72 14.2    3.243    4.683    3.243    4.683
 qs_rho_update_rho_low              119  7.7    0.001    0.001    4.670    4.677
 calculate_rho_elec                 119  8.7    0.117    0.120    4.670    4.677
 mp_waitall_1                     94719 16.7    3.259    4.371    3.259    4.371
 qs_ot_get_p                        119 10.4    0.004    0.005    4.176    4.324
 sum_up_and_integrate               119 10.3    0.001    0.001    4.298    4.305
 integrate_v_rspace                 119 11.3    0.003    0.003    4.288    4.294
 init_scf_run                        11  5.9    0.000    0.001    3.975    3.975
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    3.975    3.975
 mp_sum_l                          7287 12.8    2.637    3.682    2.637    3.682
 qs_ot_get_derivative_taylor         59 13.0    0.001    0.001    3.021    3.456
 write_particle_coordinates          11  5.9    0.428    3.425    0.428    3.425
 pw_transfer                       1439 11.6    0.068    0.069    3.345    3.353
 fft_wrap_pw1pw2                   1201 12.6    0.009    0.009    3.247    3.254
 make_m2s                          4572 13.5    0.037    0.038    2.995    3.239
 mp_max_l                            33  2.8    2.823    3.226    2.823    3.226
 write_restart                       10  4.0    0.403    3.221    0.404    3.222
 make_images                       4572 14.5    0.354    0.386    2.874    3.118
 dbcsr_complete_redistribute        329 12.2    0.278    0.283    2.151    3.002
 fft_wrap_pw1pw2_140                487 13.2    0.649    0.652    2.704    2.712
 multiply_cannon_metrocomm3        9144 15.5    0.021    0.021    1.699    2.703
 density_rs2pw                      119  9.7    0.003    0.003    2.602    2.615
 copy_fm_to_dbcsr                   176 11.2    0.001    0.001    1.775    2.613
 apply_preconditioner_dbcsr         119 12.6    0.000    0.000    2.329    2.572
 apply_single                       119 13.6    0.000    0.000    2.329    2.571
 qs_ot_p2m_diag                      50 11.0    0.044    0.044    2.481    2.483
 qs_ot_get_derivative_diag           49 12.0    0.001    0.001    2.378    2.429
 calculate_dm_sparse                119  9.5    0.000    0.000    2.361    2.380
 mp_alltoall_i22                    627 13.8    1.527    2.380    1.527    2.380
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.494    2.326
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.309    2.312
 grid_integrate_task_list           119 12.3    2.149    2.177    2.149    2.177
 fft3d_ps                          1201 14.6    0.874    0.894    2.168    2.172
 ot_diis_step                       108 11.5    0.014    0.015    2.147    2.147
 cp_dbcsr_syevd                      50 12.0    0.003    0.003    2.082    2.083
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.060    2.060
 cp_fm_cholesky_invert               11 10.9    1.987    1.992    1.987    1.992
 acc_transpose_blocks              9144 15.5    0.046    0.046    1.849    1.873
 make_images_data                  4572 15.5    0.046    0.049    1.430    1.809
 hybrid_alltoall_any               4725 16.4    0.091    0.150    1.431    1.801
 qs_energies_init_hamiltonians       11  5.9    0.004    0.004    1.800    1.800
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    1.736    1.756
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=87.281000, yerr=0.000000
PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=724.000000, yerr=12.482715
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/09/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    198.287135E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               8410880       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     117.0
 marketing flops                    15.646302E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             502.484992E+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                2113911.
 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    0.008    0.025   88.716   88.717
 qs_mol_dyn_low                       1  2.0    0.003    0.003   88.281   88.290
 qs_forces                           11  3.9    0.003    0.003   88.201   88.202
 qs_energies                         11  4.9    0.009    0.018   85.187   85.205
 scf_env_do_scf                      11  5.9    0.000    0.001   75.017   75.020
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   68.752   68.753
 dbcsr_multiply_generic            2055 12.4    0.108    0.132   51.963   52.351
 qs_scf_new_mos                      99  7.5    0.000    0.001   50.081   50.255
 qs_scf_loop_do_ot                   99  8.5    0.000    0.001   50.081   50.254
 ot_scf_mini                         99  9.5    0.002    0.002   47.638   47.759
 velocity_verlet                     10  3.0    0.001    0.002   45.498   45.499
 multiply_cannon                   2055 13.4    0.183    0.197   42.691   43.703
 multiply_cannon_loop              2055 14.4    1.811    1.845   41.511   42.609
 ot_mini                             99 10.5    0.001    0.001   27.298   27.410
 qs_ot_get_derivative                99 11.5    0.001    0.001   20.401   20.514
 multiply_cannon_multrec          49320 15.4   11.343   12.103   17.383   18.315
 rebuild_ks_matrix                  110  8.3    0.000    0.001   15.460   15.646
 qs_ks_build_kohn_sham_matrix       110  9.3    0.011    0.012   15.460   15.645
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.563   13.710
 mp_waitall_1                    220248 16.4   11.444   12.335   11.444   12.335
 qs_ot_get_p                        110 10.4    0.001    0.001   11.719   11.859
 multiply_cannon_sync_h2d         49320 15.4    9.508   10.263    9.508   10.263
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    7.740    8.278
 qs_ot_p2m_diag                      48 11.0    0.013    0.019    8.114    8.131
 init_scf_run                        11  5.9    0.000    0.001    7.906    7.907
 scf_env_initial_rho_setup           11  6.9    0.009    0.021    7.906    7.907
 multiply_cannon_metrocomm3       49320 15.4    0.083    0.088    6.357    7.779
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    7.290    7.762
 apply_single                       110 13.6    0.000    0.001    7.290    7.762
 sum_up_and_integrate               110 10.3    0.002    0.003    7.740    7.752
 integrate_v_rspace                 110 11.3    0.003    0.003    7.714    7.733
 qs_rho_update_rho_low              110  7.6    0.000    0.001    7.285    7.428
 calculate_rho_elec                 110  8.6    0.020    0.024    7.285    7.427
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    7.235    7.236
 ot_diis_step                        99 11.5    0.005    0.006    6.675    6.675
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    6.464    6.489
 cp_fm_diag_elpa_base                48 14.0    6.444    6.471    6.461    6.486
 init_scf_loop                       11  6.9    0.000    0.000    6.223    6.224
 dbcsr_mm_accdrv_process          87628 16.1    3.077    3.159    5.909    6.189
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    5.691    5.754
 make_m2s                          4110 13.4    0.061    0.065    4.730    4.887
 mp_sum_l                          6594 12.7    4.080    4.828    4.080    4.828
 make_images                       4110 14.4    0.179    0.192    4.633    4.795
 density_rs2pw                      110  9.6    0.004    0.004    4.265    4.483
 wfi_extrapolate                     11  7.9    0.001    0.001    4.373    4.373
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    4.262    4.270
 prepare_preconditioner              11  7.9    0.000    0.000    3.945    3.967
 make_preconditioner                 11  8.9    0.000    0.000    3.945    3.967
 pw_transfer                       1331 11.6    0.055    0.065    3.847    3.965
 calculate_dm_sparse                110  9.5    0.001    0.001    3.822    3.921
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.759    3.878
 make_full_inverse_cholesky          11  9.9    0.000    0.000    3.698    3.760
 multiply_cannon_metrocomm1       49320 15.4    0.065    0.068    2.564    3.568
 grid_integrate_task_list           110 12.3    3.244    3.458    3.244    3.458
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.365    3.378
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    3.301    3.348
 potential_pw2rs                    110 12.3    0.005    0.006    3.279    3.323
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    3.234    3.316
 fft_wrap_pw1pw2_140                451 13.1    0.310    0.332    3.053    3.169
 fft3d_ps                          1111 14.6    0.793    0.888    3.053    3.153
 mp_alltoall_d11v                  2046 13.8    2.383    2.828    2.383    2.828
 transfer_rs2pw                     451 10.6    0.005    0.006    2.461    2.631
 acc_transpose_blocks             49320 15.4    0.213    0.220    2.577    2.620
 jit_kernel_multiply                 13 15.9    2.550    2.583    2.550    2.583
 grid_collocate_task_list           110  9.6    2.154    2.263    2.154    2.263
 mp_waitany                       14300 13.8    1.895    2.251    1.895    2.251
 transfer_pw2rs                     451 13.1    0.006    0.006    2.203    2.242
 make_images_data                  4110 15.4    0.045    0.048    2.025    2.238
 cp_fm_cholesky_invert               11 10.9    2.182    2.187    2.182    2.187
 mp_sum_d                          3891 11.9    1.452    2.072    1.452    2.072
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    2.031    2.067
 hybrid_alltoall_any               4261 16.3    0.085    0.487    1.744    2.054
 mp_alltoall_z22v                  1111 16.6    1.869    2.052    1.869    2.052
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=88.717000, yerr=0.000000
PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.181818, yerr=2.587318
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             593.272832E+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                2942216.
 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    0.103    0.152   75.963   75.969
 qs_mol_dyn_low                       1  2.0    0.004    0.011   74.577   74.589
 qs_forces                           11  3.9    0.014    0.057   74.482   74.490
 qs_energies                         11  4.9    0.003    0.012   71.074   71.088
 scf_env_do_scf                      11  5.9    0.001    0.001   61.157   61.167
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.007   52.759   52.764
 dbcsr_multiply_generic            2055 12.4    0.117    0.122   39.554   39.951
 velocity_verlet                     10  3.0    0.001    0.002   38.276   38.281
 qs_scf_new_mos                      99  7.5    0.001    0.001   35.942   36.076
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   35.942   36.075
 ot_scf_mini                         99  9.5    0.003    0.004   34.165   34.271
 multiply_cannon                   2055 13.4    0.224    0.246   31.842   32.973
 multiply_cannon_loop              2055 14.4    1.170    1.203   30.325   31.601
 ot_mini                             99 10.5    0.001    0.001   19.605   19.744
 multiply_cannon_multrec          24660 15.4    6.871    8.963   13.959   15.821
 rebuild_ks_matrix                  110  8.3    0.000    0.000   14.039   14.137
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.017   14.038   14.136
 qs_ot_get_derivative                99 11.5    0.001    0.001   13.717   13.830
 mp_waitall_1                    176588 16.5    8.460   12.468    8.460   12.468
 qs_ks_update_qs_env                110  7.6    0.001    0.001   12.377   12.466
 multiply_cannon_metrocomm3       24660 15.4    0.074    0.076    5.494    9.177
 init_scf_loop                       11  6.9    0.001    0.003    8.357    8.358
 qs_ot_get_p                        110 10.4    0.001    0.004    7.636    7.771
 init_scf_run                        11  5.9    0.000    0.001    7.372    7.373
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    7.372    7.373
 multiply_cannon_sync_h2d         24660 15.4    6.327    7.330    6.327    7.330
 dbcsr_mm_accdrv_process          52282 16.1    5.504    6.339    6.920    7.229
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    6.491    7.100
 apply_single                       110 13.6    0.000    0.001    6.490    7.100
 sum_up_and_integrate               110 10.3    0.002    0.004    6.783    6.794
 integrate_v_rspace                 110 11.3    0.004    0.015    6.756    6.767
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.448    6.476
 calculate_rho_elec                 110  8.6    0.039    0.047    6.448    6.476
 prepare_preconditioner              11  7.9    0.000    0.000    6.281    6.301
 make_preconditioner                 11  8.9    0.000    0.001    6.281    6.301
 make_full_inverse_cholesky          11  9.9    0.000    0.000    5.840    6.011
 ot_diis_step                        99 11.5    0.010    0.010    5.798    5.798
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    5.092    5.781
 qs_ot_p2m_diag                      48 11.0    0.029    0.045    5.441    5.465
 make_m2s                          4110 13.4    0.057    0.059    4.823    5.384
 make_images                       4110 14.4    0.408    0.465    4.710    5.267
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.916    4.916
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    4.208    4.221
 cp_fm_diag_elpa_base                48 14.0    4.155    4.176    4.205    4.218
 pw_transfer                       1331 11.6    0.066    0.073    3.885    4.053
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.009    3.778    3.949
 density_rs2pw                      110  9.6    0.004    0.004    3.671    3.836
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.718    3.781
 wfi_extrapolate                     11  7.9    0.001    0.001    3.682    3.683
 calculate_first_density_matrix       1  7.0    0.001    0.003    3.586    3.588
 grid_integrate_task_list           110 12.3    3.159    3.345    3.159    3.345
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.002    3.307    3.309
 make_images_data                  4110 15.4    0.049    0.053    2.598    3.207
 fft_wrap_pw1pw2_140                451 13.1    0.358    0.379    3.026    3.193
 calculate_dm_sparse                110  9.5    0.001    0.001    3.121    3.155
 hybrid_alltoall_any               4261 16.3    0.104    0.449    2.268    3.118
 mp_sum_l                          6594 12.7    2.269    3.069    2.269    3.069
 fft3d_ps                          1111 14.6    1.117    1.352    2.873    3.048
 cp_fm_cholesky_invert               11 10.9    3.026    3.036    3.026    3.036
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.909    2.942
 potential_pw2rs                    110 12.3    0.008    0.009    2.643    2.663
 grid_collocate_task_list           110  9.6    2.170    2.316    2.170    2.316
 jit_kernel_multiply                 12 16.4    1.046    2.304    1.046    2.304
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    2.155    2.200
 mp_alltoall_d11v                  2046 13.8    1.945    2.195    1.945    2.195
 make_basis_sm                       11  9.8    0.000    0.000    2.034    2.038
 transfer_rs2pw                     451 10.6    0.006    0.008    1.851    2.022
 parallel_gemm_fm                    81  9.0    0.000    0.000    2.005    2.011
 parallel_gemm_fm_cosma              81 10.0    2.005    2.011    2.005    2.011
 acc_transpose_blocks             24660 15.4    0.117    0.120    1.974    2.003
 mp_allgather_i34                  2055 14.4    0.824    1.957    0.824    1.957
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    1.939    1.948
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.821    1.833
 multiply_cannon_metrocomm4       22605 15.4    0.074    0.079    0.784    1.680
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.597    1.607
 dbcsr_complete_redistribute        325 12.2    0.233    0.287    1.310    1.580
 cp_fm_cholesky_decompose            22 10.9    1.569    1.575    1.569    1.575
 mp_alltoall_z22v                  1111 16.6    1.469    1.573    1.469    1.573
 transfer_pw2rs                     451 13.1    0.005    0.007    1.510    1.532
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=75.969000, yerr=0.000000
PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=559.909091, yerr=6.473085
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/11/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    32 x    32 x    32         184415158272       0.0%      0.0%    100.0%
 flops     9 x     9 x    32         269180485632       0.0%      0.0%    100.0%
 flops     9 x    22 x    32         349395425280       0.0%      0.0%    100.0%
 flops    22 x     9 x    32         350042406912       0.0%      0.0%    100.0%
 flops    22 x    22 x    32         453581815808       0.0%      0.0%    100.0%
 flops    32 x    32 x     9         465064427520       0.0%      0.0%    100.0%
 flops    32 x    32 x    22         568412078080       0.0%      0.0%    100.0%
 flops     9 x    32 x    32         572195340288       0.0%      0.0%    100.0%
 flops    22 x    32 x    32         699349860352       0.0%      0.0%    100.0%
 flops     9 x    32 x     9        1735942275072       0.0%      0.0%    100.0%
 flops    22 x    32 x     9        2216407818240       0.0%      0.0%    100.0%
 flops     9 x    32 x    22        2216407818240       0.0%      0.0%    100.0%
 flops    22 x    32 x    22        2803661053952       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        12.884056E+12       0.0%      0.0%    100.0%
 flops max/rank                    404.681598E+09       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                          984178160       0.0%      0.0%    100.0%
 number of processed stacks               3346752       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     294.1
 marketing flops                    15.646297E+12
 -------------------------------------------------------------------------------
 # multiplications                           2055
 max memory usage/rank             666.370048E+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    0.112    0.335   69.311   69.320
 qs_mol_dyn_low                       1  2.0    0.003    0.005   67.758   67.805
 qs_forces                           11  3.9    0.003    0.003   67.685   67.686
 qs_energies                         11  4.9    0.005    0.033   64.272   64.325
 scf_env_do_scf                      11  5.9    0.001    0.003   54.926   54.927
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.006   44.740   44.741
 velocity_verlet                     10  3.0    0.001    0.002   36.035   36.037
 dbcsr_multiply_generic            2055 12.4    0.111    0.113   30.946   31.433
 qs_scf_new_mos                      99  7.5    0.001    0.001   28.969   29.107
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   28.968   29.106
 ot_scf_mini                         99  9.5    0.002    0.003   27.634   27.780
 multiply_cannon                   2055 13.4    0.211    0.221   23.496   25.569
 multiply_cannon_loop              2055 14.4    0.822    0.849   22.007   23.820
 ot_mini                             99 10.5    0.001    0.001   15.383   15.549
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.846   13.074
 qs_ks_build_kohn_sham_matrix       110  9.3    0.015    0.041   12.846   13.074
 mp_waitall_1                    139946 16.5    8.224   11.754    8.224   11.754
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.264   11.467
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.775   10.924
 multiply_cannon_multrec          16440 15.4    3.567    4.390    9.789   10.595
 init_scf_loop                       11  6.9    0.001    0.005   10.146   10.147
 multiply_cannon_metrocomm3       16440 15.4    0.046    0.048    5.027    8.504
 prepare_preconditioner              11  7.9    0.000    0.000    8.261    8.282
 make_preconditioner                 11  8.9    0.000    0.000    8.261    8.281
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.564    7.942
 qs_ot_get_p                        110 10.4    0.001    0.002    7.072    7.261
 init_scf_run                        11  5.9    0.000    0.001    6.751    6.751
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.751    6.751
 sum_up_and_integrate               110 10.3    0.002    0.003    6.733    6.746
 integrate_v_rspace                 110 11.3    0.003    0.003    6.707    6.721
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.414    6.434
 calculate_rho_elec                 110  8.6    0.059    0.059    6.414    6.434
 dbcsr_mm_accdrv_process          34862 16.1    5.474    5.779    6.072    6.197
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.953    5.540
 apply_single                       110 13.6    0.000    0.000    4.953    5.540
 make_m2s                          4110 13.4    0.049    0.050    4.731    5.107
 qs_ot_p2m_diag                      48 11.0    0.042    0.044    5.034    5.051
 make_images                       4110 14.4    0.400    0.522    4.614    4.994
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.571    4.572
 ot_diis_step                        99 11.5    0.011    0.011    4.537    4.537
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.644    4.220
 pw_transfer                       1331 11.6    0.065    0.071    3.985    4.010
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.878    3.906
 multiply_cannon_sync_h2d         16440 15.4    3.175    3.877    3.175    3.877
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.859    3.868
 cp_fm_diag_elpa_base                48 14.0    3.776    3.815    3.857    3.866
 density_rs2pw                      110  9.6    0.004    0.004    3.586    3.781
 cp_fm_cholesky_invert               11 10.9    3.629    3.639    3.629    3.639
 calculate_first_density_matrix       1  7.0    0.000    0.002    3.406    3.408
 grid_integrate_task_list           110 12.3    3.180    3.359    3.180    3.359
 wfi_extrapolate                     11  7.9    0.001    0.001    3.234    3.235
 fft_wrap_pw1pw2_140                451 13.1    0.461    0.470    3.198    3.226
 mp_sum_l                          6594 12.7    2.213    3.195    2.213    3.195
 make_images_data                  4110 15.4    0.047    0.051    2.619    3.139
 hybrid_alltoall_any               4261 16.3    0.108    0.379    2.299    3.128
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.019    3.095
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    2.884    2.886
 fft3d_ps                          1111 14.6    1.126    1.154    2.798    2.822
 calculate_dm_sparse                110  9.5    0.001    0.001    2.651    2.680
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.498    2.568
 multiply_cannon_metrocomm4       14385 15.4    0.047    0.053    0.901    2.551
 potential_pw2rs                    110 12.3    0.010    0.011    2.532    2.545
 mp_irecv_dv                      48980 15.7    0.827    2.404    0.827    2.404
 mp_alltoall_d11v                  2046 13.8    2.074    2.403    2.074    2.403
 grid_collocate_task_list           110  9.6    2.221    2.400    2.221    2.400
 dbcsr_complete_redistribute        325 12.2    0.308    0.349    1.648    2.139
 qs_energies_init_hamiltonians       11  5.9    0.001    0.003    2.023    2.024
 cp_fm_cholesky_decompose            22 10.9    1.981    2.003    1.981    2.003
 mp_allgather_i34                  2055 14.4    0.795    1.934    0.795    1.934
 transfer_rs2pw                     451 10.6    0.005    0.005    1.711    1.885
 cp_fm_upper_to_full                 70 14.2    1.469    1.878    1.469    1.878
 parallel_gemm_fm                    81  9.0    0.000    0.000    1.818    1.820
 parallel_gemm_fm_cosma              81 10.0    1.818    1.820    1.818    1.820
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.782    1.807
 make_basis_sm                       11  9.8    0.000    0.000    1.799    1.802
 acc_transpose_blocks             16440 15.4    0.078    0.081    1.580    1.624
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.078    1.558
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.519    1.535
 mp_waitany                       17072 13.8    1.316    1.524    1.316    1.524
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.494    1.515
 transfer_pw2rs                     451 13.1    0.005    0.005    1.476    1.494
 mp_alltoall_z22v                  1111 16.6    1.458    1.486    1.458    1.486
 build_core_hamiltonian_matrix_      11  4.9    0.003    0.024    1.369    1.469
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=69.320000, yerr=0.000000
PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=631.363636, yerr=9.138060
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             746.409984E+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    0.010    0.031   71.693   71.693
 qs_mol_dyn_low                       1  2.0    0.003    0.003   71.359   71.369
 qs_forces                           11  3.9    0.003    0.003   71.274   71.275
 qs_energies                         11  4.9    0.010    0.014   67.808   67.812
 scf_env_do_scf                      11  5.9    0.000    0.001   58.499   58.501
 scf_env_do_scf_inner_loop           99  6.5    0.002    0.006   45.463   45.463
 velocity_verlet                     10  3.0    0.001    0.002   39.732   39.735
 dbcsr_multiply_generic            2055 12.4    0.117    0.125   31.771   31.975
 qs_scf_new_mos                      99  7.5    0.001    0.001   29.970   30.085
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   29.970   30.084
 ot_scf_mini                         99  9.5    0.003    0.003   28.239   28.333
 multiply_cannon                   2055 13.4    0.238    0.254   23.749   24.878
 multiply_cannon_loop              2055 14.4    1.414    1.498   22.280   22.919
 ot_mini                             99 10.5    0.001    0.001   15.627   15.751
 multiply_cannon_multrec          24660 15.4    4.077    6.783   13.062   14.240
 init_scf_loop                       11  6.9    0.000    0.000   12.984   12.984
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.503   12.615
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.502   12.615
 qs_ot_get_derivative                99 11.5    0.001    0.001   11.404   11.500
 qs_ks_update_qs_env                110  7.6    0.001    0.001   11.056   11.155
 prepare_preconditioner              11  7.9    0.000    0.000   11.102   11.116
 make_preconditioner                 11  8.9    0.000    0.000   11.102   11.116
 make_full_inverse_cholesky          11  9.9    0.000    0.000    9.277   10.807
 dbcsr_mm_accdrv_process          52304 16.0    7.812    8.975    8.826    9.784
 qs_ot_get_p                        110 10.4    0.001    0.001    7.380    7.529
 mp_waitall_1                    121746 16.5    4.986    6.844    4.986    6.844
 sum_up_and_integrate               110 10.3    0.001    0.002    6.633    6.646
 integrate_v_rspace                 110 11.3    0.003    0.003    6.607    6.619
 make_m2s                          4110 13.4    0.060    0.062    6.237    6.535
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.392    6.399
 calculate_rho_elec                 110  8.6    0.078    0.081    6.392    6.399
 make_images                       4110 14.4    0.575    0.694    6.095    6.388
 init_scf_run                        11  5.9    0.000    0.001    6.334    6.334
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.333    6.334
 qs_ot_p2m_diag                      48 11.0    0.055    0.064    5.176    5.193
 cp_fm_upper_to_full                 70 14.2    3.478    5.060    3.478    5.060
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.573    4.574
 dbcsr_complete_redistribute        325 12.2    0.471    0.932    3.316    4.515
 ot_diis_step                        99 11.5    0.011    0.011    4.183    4.184
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.083    4.161
 apply_single                       110 13.6    0.000    0.000    4.083    4.161
 pw_transfer                       1331 11.6    0.065    0.073    4.021    4.063
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    3.914    3.959
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.892    3.902
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    2.720    3.901
 cp_fm_diag_elpa_base                48 14.0    3.709    3.782    3.889    3.899
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.753    3.806
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.698    3.751
 density_rs2pw                      110  9.6    0.004    0.004    3.460    3.607
 make_images_data                  4110 15.4    0.049    0.053    3.130    3.522
 grid_integrate_task_list           110 12.3    3.270    3.422    3.270    3.422
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.395    3.396
 cp_fm_cholesky_invert               11 10.9    3.318    3.327    3.318    3.327
 hybrid_alltoall_any               4261 16.3    0.123    0.462    2.557    3.305
 fft_wrap_pw1pw2_140                451 13.1    0.532    0.547    3.224    3.271
 wfi_extrapolate                     11  7.9    0.001    0.001    3.178    3.178
 calculate_dm_sparse                110  9.5    0.001    0.001    3.108    3.135
 multiply_cannon_metrocomm3       24660 15.4    0.037    0.039    1.428    3.100
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.049    3.052
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    1.816    2.986
 mp_alltoall_i22                    605 13.7    1.740    2.958    1.740    2.958
 fft3d_ps                          1111 14.6    1.155    1.191    2.740    2.763
 acc_transpose_blocks             24660 15.4    0.113    0.117    2.420    2.571
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.513    2.556
 multiply_cannon_sync_h2d         24660 15.4    2.355    2.510    2.355    2.510
 potential_pw2rs                    110 12.3    0.012    0.013    2.415    2.423
 grid_collocate_task_list           110  9.6    2.265    2.399    2.265    2.399
 qs_energies_init_hamiltonians       11  5.9    0.018    0.026    2.304    2.305
 mp_alltoall_d11v                  2046 13.8    1.953    2.244    1.953    2.244
 cp_fm_cholesky_decompose            22 10.9    2.110    2.171    2.110    2.171
 qs_ot_get_orbitals                  99 10.5    0.001    0.001    1.869    1.908
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.615    1.713
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.689    1.700
 transfer_rs2pw                     451 10.6    0.005    0.006    1.514    1.678
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.638    1.651
 mp_sum_l                          6594 12.7    1.097    1.604    1.097    1.604
 multiply_cannon_metrocomm4       20550 15.4    0.060    0.062    0.866    1.583
 acc_transpose_blocks_sync        73980 16.4    1.399    1.520    1.399    1.520
 mp_irecv_dv                      62702 16.1    0.764    1.505    0.764    1.505
 mp_allgather_i34                  2055 14.4    0.556    1.464    0.556    1.464
 mp_alltoall_z22v                  1111 16.6    1.371    1.451    1.371    1.451
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=71.693000, yerr=0.000000
PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=703.272727, yerr=13.369510
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             847.667200E+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    0.032    0.105   62.714   62.730
 qs_mol_dyn_low                       1  2.0    0.003    0.003   62.314   62.339
 qs_forces                           11  3.9    0.003    0.004   62.240   62.241
 qs_energies                         11  4.9    0.012    0.014   58.515   58.520
 scf_env_do_scf                      11  5.9    0.000    0.001   49.122   49.122
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   39.785   39.785
 velocity_verlet                     10  3.0    0.010    0.012   34.139   34.142
 dbcsr_multiply_generic            2055 12.4    0.110    0.113   24.886   25.083
 qs_scf_new_mos                      99  7.5    0.001    0.001   24.196   24.250
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   24.195   24.250
 ot_scf_mini                         99  9.5    0.002    0.002   22.850   22.877
 multiply_cannon                   2055 13.4    0.239    0.250   18.453   20.038
 multiply_cannon_loop              2055 14.4    0.609    0.625   17.057   17.559
 rebuild_ks_matrix                  110  8.3    0.000    0.000   12.200   12.254
 qs_ks_build_kohn_sham_matrix       110  9.3    0.012    0.013   12.199   12.254
 ot_mini                             99 10.5    0.001    0.001   11.896   11.915
 qs_ks_update_qs_env                110  7.6    0.001    0.001   10.876   10.924
 init_scf_loop                       11  6.9    0.000    0.000    9.281    9.282
 multiply_cannon_multrec           8220 15.4    3.203    4.363    7.792    8.733
 mp_waitall_1                    103326 16.6    6.750    8.255    6.750    8.255
 qs_ot_get_derivative                99 11.5    0.001    0.001    8.112    8.139
 prepare_preconditioner              11  7.9    0.000    0.000    7.506    7.509
 make_preconditioner                 11  8.9    0.000    0.000    7.506    7.509
 make_full_inverse_cholesky          11  9.9    0.000    0.000    7.080    7.164
 qs_ot_get_p                        110 10.4    0.001    0.002    6.833    6.863
 sum_up_and_integrate               110 10.3    0.001    0.002    6.659    6.673
 integrate_v_rspace                 110 11.3    0.003    0.003    6.632    6.646
 qs_rho_update_rho_low              110  7.6    0.001    0.001    6.621    6.637
 calculate_rho_elec                 110  8.6    0.113    0.113    6.620    6.636
 init_scf_run                        11  5.9    0.000    0.001    6.082    6.082
 scf_env_initial_rho_setup           11  6.9    0.001    0.002    6.082    6.082
 dbcsr_mm_accdrv_process          17442 15.9    3.318    4.365    4.448    5.457
 qs_ot_p2m_diag                      48 11.0    0.081    0.085    5.086    5.092
 make_m2s                          4110 13.4    0.038    0.039    4.782    5.057
 make_images                       4110 14.4    0.646    0.708    4.652    4.928
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.663    4.664
 multiply_cannon_metrocomm3        8220 15.4    0.018    0.018    2.958    4.562
 pw_transfer                       1331 11.6    0.066    0.071    4.457    4.468
 fft_wrap_pw1pw2                   1111 12.6    0.008    0.008    4.349    4.364
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.909    3.917
 cp_fm_diag_elpa_base                48 14.0    3.838    3.868    3.907    3.914
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    3.776    3.865
 apply_single                       110 13.6    0.000    0.000    3.776    3.864
 cp_fm_cholesky_invert               11 10.9    3.803    3.807    3.803    3.807
 ot_diis_step                        99 11.5    0.012    0.012    3.743    3.743
 fft_wrap_pw1pw2_140                451 13.1    0.719    0.734    3.650    3.664
 density_rs2pw                      110  9.6    0.004    0.004    3.508    3.613
 grid_integrate_task_list           110 12.3    3.381    3.536    3.381    3.536
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.069    3.070
 calculate_first_density_matrix       1  7.0    0.000    0.000    3.027    3.028
 hybrid_alltoall_any               4261 16.3    0.202    0.866    2.482    2.979
 wfi_extrapolate                     11  7.9    0.001    0.001    2.949    2.949
 make_images_data                  4110 15.4    0.041    0.046    2.505    2.945
 fft3d_ps                          1111 14.6    1.294    1.299    2.894    2.911
 calculate_dm_sparse                110  9.5    0.001    0.001    2.792    2.839
 qs_energies_init_hamiltonians       11  5.9    0.002    0.004    2.685    2.687
 grid_collocate_task_list           110  9.6    2.368    2.467    2.368    2.467
 multiply_cannon_sync_h2d          8220 15.4    2.369    2.450    2.369    2.450
 potential_pw2rs                    110 12.3    0.015    0.015    2.415    2.420
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    2.370    2.387
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    2.278    2.311
 mp_alltoall_d11v                  2046 13.8    2.046    2.252    2.046    2.252
 cp_fm_cholesky_decompose            22 10.9    2.221    2.242    2.221    2.242
 dbcsr_complete_redistribute        325 12.2    0.599    1.024    2.088    2.197
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.148    2.174
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    1.789    2.002
 multiply_cannon_metrocomm1        8220 15.4    0.022    0.023    1.256    1.680
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.663    1.673
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.655    1.661
 mp_allgather_i34                  2055 14.4    0.564    1.656    0.564    1.656
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    1.513    1.623
 transfer_rs2pw                     451 10.6    0.005    0.005    1.423    1.557
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    1.336    1.434
 acc_transpose_blocks              8220 15.4    0.041    0.043    1.393    1.407
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.379    1.401
 mp_alltoall_z22v                  1111 16.6    1.367    1.390    1.367    1.390
 qs_create_task_list                 11  7.9    0.003    0.008    1.222    1.318
 generate_qs_task_list               11  8.9    0.373    0.442    1.219    1.316
 mp_waitany                        9240 13.8    1.164    1.295    1.164    1.295
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=62.730000, yerr=0.000000
PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=804.363636, yerr=9.138060
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               1.372479E+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    0.019    0.042   96.028   96.030
 qs_mol_dyn_low                       1  2.0    0.003    0.003   95.627   95.638
 qs_forces                           11  3.9    0.003    0.004   95.560   95.561
 qs_energies                         11  4.9    0.011    0.012   91.297   91.303
 scf_env_do_scf                      11  5.9    0.000    0.001   80.184   80.184
 velocity_verlet                     10  3.0    0.002    0.002   60.154   60.160
 scf_env_do_scf_inner_loop           99  6.5    0.003    0.007   49.383   49.384
 dbcsr_multiply_generic            2055 12.4    0.162    0.173   31.758   31.948
 init_scf_loop                       11  6.9    0.000    0.000   30.722   30.724
 qs_scf_new_mos                      99  7.5    0.001    0.001   30.177   30.225
 qs_scf_loop_do_ot                   99  8.5    0.001    0.001   30.176   30.224
 prepare_preconditioner              11  7.9    0.000    0.000   28.532   28.540
 make_preconditioner                 11  8.9    0.000    0.000   28.532   28.540
 ot_scf_mini                         99  9.5    0.002    0.002   28.269   28.330
 make_full_inverse_cholesky          11  9.9    0.000    0.000   22.737   27.959
 multiply_cannon                   2055 13.4    0.334    0.361   23.545   24.468
 multiply_cannon_loop              2055 14.4    0.832    0.839   21.560   22.082
 cp_fm_upper_to_full                 70 14.2   12.738   18.216   12.738   18.216
 ot_mini                             99 10.5    0.001    0.001   15.439   15.501
 rebuild_ks_matrix                  110  8.3    0.000    0.001   14.828   14.904
 qs_ks_build_kohn_sham_matrix       110  9.3    0.013    0.013   14.828   14.903
 qs_ks_update_qs_env                110  7.6    0.001    0.001   13.460   13.528
 dbcsr_complete_redistribute        325 12.2    1.008    1.049    7.575   10.713
 qs_ot_get_derivative                99 11.5    0.001    0.001   10.645   10.699
 multiply_cannon_multrec           8220 15.4    4.046    4.210   10.136   10.231
 mp_waitall_1                     84994 16.7    8.683    9.725    8.683    9.725
 copy_fm_to_dbcsr                   174 11.2    0.001    0.001    6.430    9.565
 transfer_fm_to_dbcsr                11  9.9    0.000    0.000    5.779    8.887
 mp_alltoall_i22                    605 13.7    5.399    8.531    5.399    8.531
 qs_rho_update_rho_low              110  7.6    0.001    0.001    8.134    8.164
 calculate_rho_elec                 110  8.6    0.222    0.223    8.133    8.163
 sum_up_and_integrate               110 10.3    0.002    0.002    7.522    7.535
 integrate_v_rspace                 110 11.3    0.003    0.003    7.494    7.508
 qs_ot_get_p                        110 10.4    0.002    0.002    7.238    7.309
 cp_fm_cholesky_invert               11 10.9    6.857    6.862    6.857    6.862
 make_m2s                          4110 13.4    0.043    0.043    6.097    6.726
 init_scf_run                        11  5.9    0.000    0.001    6.646    6.646
 scf_env_initial_rho_setup           11  6.9    0.001    0.001    6.646    6.646
 make_images                       4110 14.4    0.882    0.924    5.907    6.535
 pw_transfer                       1331 11.6    0.075    0.075    6.400    6.407
 fft_wrap_pw1pw2                   1111 12.6    0.009    0.009    6.283    6.290
 dbcsr_mm_accdrv_process          11614 15.7    3.983    4.650    5.941    6.156
 multiply_cannon_metrocomm3        8220 15.4    0.019    0.020    5.324    5.763
 fft_wrap_pw1pw2_140                451 13.1    1.367    1.370    5.400    5.409
 apply_preconditioner_dbcsr         110 12.6    0.000    0.000    4.844    5.309
 apply_single                       110 13.6    0.000    0.000    4.844    5.309
 qs_ot_p2m_diag                      48 11.0    0.151    0.156    5.301    5.308
 ot_diis_step                        99 11.5    0.015    0.016    4.751    4.752
 cp_dbcsr_syevd                      48 12.0    0.003    0.003    4.727    4.727
 density_rs2pw                      110  9.6    0.004    0.004    4.482    4.500
 make_images_data                  4110 15.4    0.046    0.049    3.270    4.150
 hybrid_alltoall_any               4261 16.3    0.265    0.566    3.218    4.067
 fft3d_ps                          1111 14.6    1.886    1.893    3.986    3.994
 cp_fm_diag_elpa                     48 13.0    0.000    0.000    3.979    3.980
 cp_fm_diag_elpa_base                48 14.0    3.418    3.624    3.977    3.977
 qs_ot_get_derivative_taylor         52 13.0    0.001    0.001    3.339    3.803
 grid_integrate_task_list           110 12.3    3.693    3.755    3.693    3.755
 qs_energies_init_hamiltonians       11  5.9    0.007    0.008    3.727    3.728
 wfi_extrapolate                     11  7.9    0.001    0.001    3.631    3.631
 calculate_dm_sparse                110  9.5    0.001    0.001    3.485    3.529
 cp_dbcsr_sm_fm_multiply             37  9.5    0.001    0.001    3.339    3.341
 multiply_cannon_sync_h2d          8220 15.4    3.115    3.135    3.115    3.135
 qs_ot_get_derivative_diag           47 12.0    0.001    0.001    3.069    3.101
 potential_pw2rs                    110 12.3    0.021    0.021    2.924    2.930
 calculate_first_density_matrix       1  7.0    0.000    0.000    2.888    2.889
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    2.749    2.778
 grid_collocate_task_list           110  9.6    2.682    2.713    2.682    2.713
 cp_fm_cholesky_decompose            22 10.9    2.598    2.615    2.598    2.615
 mp_alltoall_d11v                  2046 13.8    2.523    2.565    2.523    2.565
 qs_env_update_s_mstruct             11  6.9    0.000    0.000    2.242    2.305
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    2.117    2.190
 jit_kernel_multiply                 10 15.2    1.757    2.112    1.757    2.112
 copy_dbcsr_to_fm                   151 11.3    0.003    0.003    1.969    2.016
 qs_ks_update_qs_env_forces          11  4.9    0.000    0.000    1.972    1.979
 qs_create_task_list                 11  7.9    0.012    0.018    1.906    1.960
 generate_qs_task_list               11  8.9    0.732    0.784    1.893    1.949
 cp_dbcsr_plus_fm_fm_t_native        22  8.9    0.001    0.001    1.919    1.939
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=96.030000, yerr=0.000000
PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1236.545455, yerr=60.147340
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/15/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                      1.103326E+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              12044928       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0     565.1
 marketing flops                   145.647559E+12
 -------------------------------------------------------------------------------
 # multiplications                           2527
 max memory usage/rank             630.358016E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                10431456
 MPI messages size (bytes):
  total size                         4.526012E+12
  min size                           0.000000E+00
  max size                           4.537280E+06
  average size                     433.881156E+03
 MPI breakdown and total messages size (bytes):
             size <=      128               65736                        0
       128 < size <=     8192                1232                 10092544
      8192 < size <=    32768             3605352              96403587072
     32768 < size <=   131072             1305088              74666999808
    131072 < size <=  4194304             5190114            3200148350408
   4194304 < size <= 16777216              263934            1154745839544
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4024                  57450.
 MP_Allreduce        11139                    794.
 MP_Sync                87
 MP_Alltoall          2242                1878090.
 MP_SendRecv         24510                  18752.
 MP_ISendRecv        24510                  18752.
 MP_Wait             42802
 MP_ISend            16140                 108019.
 MP_IRecv            16140                 108019.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.018    0.031  223.503  223.516
 qs_mol_dyn_low                       1  2.0    0.008    0.039  222.729  222.773
 qs_forces                           11  3.9    0.023    0.028  222.612  222.618
 qs_energies                         11  4.9    0.002    0.002  216.842  216.880
 scf_env_do_scf                      11  5.9    0.001    0.001  198.485  198.489
 scf_env_do_scf_inner_loop          118  6.6    0.003    0.008  175.989  175.991
 qs_scf_new_mos                     118  7.6    0.001    0.001  134.260  134.542
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001  134.259  134.541
 velocity_verlet                     10  3.0    0.010    0.028  132.473  132.474
 dbcsr_multiply_generic            2527 12.6    0.177    0.183  128.355  129.092
 ot_scf_mini                        118  9.6    0.003    0.003  127.490  127.776
 multiply_cannon                   2527 13.6    0.241    0.257  103.246  105.013
 multiply_cannon_loop              2527 14.6    2.454    2.527  100.781  102.506
 ot_mini                            118 10.6    0.001    0.001   68.513   68.783
 multiply_cannon_multrec          60648 15.6   32.058   34.476   41.992   43.710
 qs_ot_get_derivative               118 11.6    0.001    0.001   43.296   43.593
 qs_ot_get_p                        129 10.4    0.001    0.001   36.420   36.783
 rebuild_ks_matrix                  129  8.3    0.001    0.001   34.790   35.158
 qs_ks_build_kohn_sham_matrix       129  9.3    0.016    0.020   34.789   35.158
 mp_waitall_1                    269254 16.5   30.351   33.346   30.351   33.346
 qs_ks_update_qs_env                129  7.6    0.001    0.001   31.308   31.636
 qs_ot_p2m_diag                      83 11.4    0.079    0.092   29.264   29.324
 multiply_cannon_sync_h2d         60648 15.6   26.427   28.445   26.427   28.445
 cp_dbcsr_syevd                      83 12.4    0.005    0.005   26.261   26.263
 apply_preconditioner_dbcsr         129 12.6    0.000    0.001   24.642   25.590
 apply_single                       129 13.6    0.001    0.001   24.642   25.590
 ot_diis_step                       118 11.6    0.007    0.008   24.949   24.950
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   22.573   22.612
 cp_fm_diag_elpa_base                83 14.4   22.465   22.500   22.568   22.607
 init_scf_loop                       11  6.9    0.000    0.001   22.413   22.415
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   20.744   20.973
 multiply_cannon_metrocomm3       60648 15.6    0.123    0.128   16.608   19.190
 prepare_preconditioner              11  7.9    0.000    0.000   17.697   17.730
 make_preconditioner                 11  8.9    0.000    0.000   17.697   17.729
 make_full_inverse_cholesky          11  9.9    0.000    0.000   16.948   17.108
 sum_up_and_integrate               129 10.3    0.002    0.005   15.072   15.088
 integrate_v_rspace                 129 11.3    0.003    0.004   15.013   15.032
 make_m2s                          5054 13.6    0.105    0.114   14.453   14.818
 qs_rho_update_rho_low              129  7.7    0.001    0.001   14.516   14.665
 calculate_rho_elec                 129  8.7    0.045    0.064   14.516   14.665
 make_images                       5054 14.6    0.409    0.427   14.272   14.642
 init_scf_run                        11  5.9    0.000    0.001   13.796   13.797
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   13.796   13.797
 mp_sum_l                          8010 12.9    9.484   10.965    9.484   10.965
 cp_fm_cholesky_invert               11 10.9   10.272   10.279   10.272   10.279
 dbcsr_mm_accdrv_process         125468 16.2    4.825    4.976    9.491   10.049
 wfi_extrapolate                     11  7.9    0.001    0.001    9.404    9.405
 qs_ot_get_derivative_taylor         41 13.0    0.001    0.001    8.662    8.820
 density_rs2pw                      129  9.7    0.006    0.007    8.114    8.732
 calculate_dm_sparse                129  9.5    0.001    0.001    8.622    8.714
 pw_transfer                       1559 11.6    0.075    0.092    8.346    8.559
 multiply_cannon_metrocomm1       60648 15.6    0.095    0.099    6.521    8.497
 qs_ot_get_orbitals                 118 10.6    0.001    0.001    8.330    8.417
 fft_wrap_pw1pw2                   1301 12.7    0.010    0.012    8.141    8.354
 make_images_data                  5054 15.6    0.069    0.073    6.801    7.675
 grid_integrate_task_list           129 12.3    7.076    7.631    7.076    7.631
 hybrid_alltoall_any               5240 16.5    0.300    2.303    5.904    6.972
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.003    6.774    6.786
 fft_wrap_pw1pw2_140                527 13.2    0.865    0.908    6.509    6.727
 fft3d_ps                          1301 14.7    2.209    2.851    6.135    6.476
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.753    5.861
 mp_alltoall_d11v                  2423 14.1    4.413    5.606    4.413    5.606
 potential_pw2rs                    129 12.3    0.009    0.010    5.512    5.550
 cp_fm_cholesky_decompose            22 10.9    5.283    5.296    5.283    5.296
 grid_collocate_task_list           129  9.7    4.877    5.268    4.877    5.268
 transfer_rs2pw                     527 10.6    0.008    0.009    4.128    4.758
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=223.516000, yerr=0.000000
PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=598.181818, yerr=5.572957
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/16/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420239992832       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528891191296       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514751E+12       0.0%      0.0%    100.0%
 flops max/rank                      2.183246E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755938624       0.0%      0.0%    100.0%
 number of processed stacks               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             847.581184E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 2406720
 MPI messages size (bytes):
  total size                         4.100942E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.703955E+06
 MPI breakdown and total messages size (bytes):
             size <=      128               14916                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768               70860               2317615104
     32768 < size <=   131072              722992              55511613440
    131072 < size <=  4194304             1375664            1398181724160
   4194304 < size <= 16777216              154704            1463834332048
  16777216 < size                           67584            1181116006400
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             3992                  58357.
 MP_Allreduce        11058                    960.
 MP_Sync                87
 MP_Alltoall          1969                5967625.
 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    0.037    0.100  199.759  199.778
 qs_mol_dyn_low                       1  2.0    0.003    0.006  198.584  198.614
 qs_forces                           11  3.9    0.004    0.005  198.491  198.492
 qs_energies                         11  4.9    0.006    0.036  191.612  191.631
 scf_env_do_scf                      11  5.9    0.001    0.002  173.784  173.794
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  138.509  138.511
 velocity_verlet                     10  3.0    0.001    0.002  124.294  124.295
 dbcsr_multiply_generic            2507 12.6    0.188    0.194   98.735  100.324
 qs_scf_new_mos                     117  7.6    0.001    0.001   99.316   99.826
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   99.315   99.825
 ot_scf_mini                        117  9.6    0.004    0.004   94.467   95.072
 multiply_cannon                   2507 13.6    0.503    0.562   77.924   82.346
 multiply_cannon_loop              2507 14.6    1.575    1.652   74.317   78.040
 ot_mini                            117 10.6    0.001    0.001   51.455   51.992
 mp_waitall_1                    214728 16.6   24.510   39.284   24.510   39.284
 multiply_cannon_multrec          30084 15.6   20.958   25.261   31.684   36.504
 init_scf_loop                       11  6.9    0.001    0.006   35.181   35.183
 rebuild_ks_matrix                  128  8.3    0.001    0.001   32.678   33.297
 qs_ks_build_kohn_sham_matrix       128  9.3    0.021    0.054   32.677   33.297
 prepare_preconditioner              11  7.9    0.000    0.000   30.808   30.873
 make_preconditioner                 11  8.9    0.000    0.001   30.808   30.873
 multiply_cannon_metrocomm3       30084 15.6    0.101    0.108   15.969   30.794
 make_full_inverse_cholesky          11  9.9    0.000    0.000   29.495   30.072
 qs_ot_get_derivative               117 11.6    0.001    0.002   29.364   29.956
 qs_ks_update_qs_env                128  7.6    0.001    0.001   29.353   29.917
 qs_ot_get_p                        128 10.4    0.001    0.002   24.895   25.499
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   22.158   23.299
 apply_single                       128 13.6    0.001    0.001   22.158   23.299
 ot_diis_step                       117 11.6    0.014    0.015   21.870   21.872
 multiply_cannon_sync_h2d         30084 15.6   17.975   19.869   17.975   19.869
 qs_ot_p2m_diag                      83 11.4    0.189    0.217   19.738   19.802
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   18.414   18.416
 cp_fm_cholesky_invert               11 10.9   18.243   18.258   18.243   18.258
 make_m2s                          5014 13.6    0.087    0.093   14.269   15.871
 make_images                       5014 14.6    1.176    1.374   14.055   15.656
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   14.861   14.893
 cp_fm_diag_elpa_base                83 14.4   14.583   14.711   14.854   14.882
 sum_up_and_integrate               128 10.3    0.002    0.005   14.401   14.430
 integrate_v_rspace                 128 11.3    0.003    0.004   14.341   14.371
 qs_rho_update_rho_low              128  7.7    0.001    0.001   13.767   13.819
 calculate_rho_elec                 128  8.7    0.088    0.105   13.766   13.818
 init_scf_run                        11  5.9    0.000    0.001   12.633   12.635
 scf_env_initial_rho_setup           11  6.9    0.001    0.002   12.633   12.634
 qs_ot_get_derivative_diag           77 12.4    0.002    0.003   11.779   12.217
 dbcsr_mm_accdrv_process          62242 16.2    5.518    6.354   10.189   10.830
 multiply_cannon_metrocomm4       27577 15.6    0.100    0.117    3.850   10.821
 mp_irecv_dv                      69486 16.3    3.650   10.424    3.650   10.424
 make_images_data                  5014 15.6    0.068    0.077    8.069    9.904
 hybrid_alltoall_any               5200 16.5    0.352    1.509    6.789    9.348
 pw_transfer                       1547 11.6    0.084    0.093    8.560    8.619
 wfi_extrapolate                     11  7.9    0.001    0.001    8.513    8.513
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.336    8.401
 density_rs2pw                      128  9.7    0.006    0.006    7.516    7.886
 cp_fm_cholesky_decompose            22 10.9    7.668    7.751    7.668    7.751
 grid_integrate_task_list           128 12.3    7.171    7.720    7.171    7.720
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    6.441    7.295
 fft_wrap_pw1pw2_140                523 13.2    0.935    0.957    7.120    7.181
 mp_sum_l                          7950 12.9    4.903    7.015    4.903    7.015
 calculate_dm_sparse                128  9.5    0.001    0.001    6.682    6.861
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.092    6.100
 fft3d_ps                          1291 14.7    2.831    3.009    5.892    5.967
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    5.532    5.612
 grid_collocate_task_list           128  9.7    4.997    5.481    4.997    5.481
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    5.188    5.379
 potential_pw2rs                    128 12.3    0.015    0.017    4.970    4.994
 mp_allgather_i34                  2507 14.6    2.127    4.869    2.127    4.869
 mp_alltoall_d11v                  2415 14.1    4.071    4.529    4.071    4.529
 mp_sum_d                          4467 12.1    2.808    4.172    2.808    4.172
 dbcsr_complete_redistribute        395 12.7    0.763    0.845    3.262    4.150
 transfer_rs2pw                     523 10.6    0.007    0.007    3.652    4.081
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=199.778000, yerr=0.000000
PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=802.363636, yerr=3.844068
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/17/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                      2.928533E+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               3984192       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1695.7
 marketing flops                   144.579337E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank             993.284096E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                 1042912
 MPI messages size (bytes):
  total size                         2.716210E+12
  min size                           0.000000E+00
  max size                          26.214400E+06
  average size                       2.604448E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6424                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 264                  8650752
     32768 < size <=   131072              281856              36943429632
    131072 < size <=  4194304              660064             996105256960
   4194304 < size <= 16777216               65632             931531265168
  16777216 < size                           28672             751619276800
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  57952.
 MP_Allreduce        11127                    998.
 MP_Sync                87
 MP_Alltoall          1712                9388896.
 MP_SendRecv          7936                  75008.
 MP_ISendRecv         7936                  75008.
 MP_Wait             21820
 MP_ISend            11748                 275205.
 MP_IRecv            11748                 275205.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.035  187.232  187.234
 qs_mol_dyn_low                       1  2.0    0.003    0.003  186.736  186.751
 qs_forces                           11  3.9    0.006    0.010  186.642  186.645
 qs_energies                         11  4.9    0.002    0.003  180.042  180.052
 scf_env_do_scf                      11  5.9    0.001    0.001  163.434  163.436
 scf_env_do_scf_inner_loop          117  6.6    0.003    0.008  124.965  124.966
 velocity_verlet                     10  3.0    0.005    0.012  119.219  119.221
 qs_scf_new_mos                     117  7.6    0.001    0.001   87.128   87.564
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   87.128   87.563
 dbcsr_multiply_generic            2507 12.6    0.185    0.189   83.165   84.556
 ot_scf_mini                        117  9.6    0.003    0.004   82.853   83.321
 multiply_cannon                   2507 13.6    0.505    0.525   62.547   66.035
 multiply_cannon_loop              2507 14.6    1.142    1.206   59.202   62.818
 ot_mini                            117 10.6    0.001    0.001   43.854   44.369
 init_scf_loop                       11  6.9    0.000    0.000   38.355   38.356
 mp_waitall_1                    170520 16.6   24.979   35.638   24.979   35.638
 prepare_preconditioner              11  7.9    0.000    0.000   34.279   34.335
 make_preconditioner                 11  8.9    0.000    0.000   34.279   34.335
 make_full_inverse_cholesky          11  9.9    0.000    0.000   31.686   33.295
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.581   31.157
 qs_ks_build_kohn_sham_matrix       128  9.3    0.016    0.017   30.581   31.156
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.601   28.128
 multiply_cannon_metrocomm3       20056 15.6    0.063    0.067   15.334   25.817
 multiply_cannon_multrec          20056 15.6   13.023   16.103   22.372   25.498
 qs_ot_get_p                        128 10.4    0.001    0.002   24.265   24.803
 qs_ot_get_derivative               117 11.6    0.001    0.002   24.158   24.631
 apply_preconditioner_dbcsr         128 12.6    0.000    0.000   19.735   20.883
 apply_single                       128 13.6    0.001    0.001   19.734   20.883
 qs_ot_p2m_diag                      83 11.4    0.266    0.273   19.662   19.706
 ot_diis_step                       117 11.6    0.018    0.018   19.558   19.559
 cp_dbcsr_syevd                      83 12.4    0.005    0.006   18.456   18.459
 cp_fm_cholesky_invert               11 10.9   16.321   16.334   16.321   16.334
 make_m2s                          5014 13.6    0.078    0.082   14.940   16.079
 multiply_cannon_sync_h2d         20056 15.6   13.619   15.945   13.619   15.945
 make_images                       5014 14.6    1.161    1.249   14.707   15.845
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   14.809   14.827
 cp_fm_diag_elpa_base                83 14.4   14.350   14.529   14.803   14.822
 sum_up_and_integrate               128 10.3    0.002    0.003   14.439   14.463
 integrate_v_rspace                 128 11.3    0.003    0.004   14.379   14.400
 qs_rho_update_rho_low              128  7.7    0.001    0.001   14.051   14.110
 calculate_rho_elec                 128  8.7    0.130    0.145   14.051   14.109
 init_scf_run                        11  5.9    0.000    0.001   11.567   11.568
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   11.567   11.567
 make_images_data                  5014 15.6    0.065    0.074    8.659   10.276
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002    9.767   10.137
 hybrid_alltoall_any               5200 16.5    0.451    2.060    7.426    9.437
 multiply_cannon_metrocomm4       17549 15.6    0.065    0.074    3.463    9.346
 mp_irecv_dv                      50230 16.2    3.335    9.079    3.335    9.079
 pw_transfer                       1547 11.6    0.085    0.104    8.858    8.974
 dbcsr_mm_accdrv_process          41502 16.2    5.667    5.951    8.815    8.926
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    8.635    8.758
 cp_fm_cholesky_decompose            22 10.9    8.331    8.391    8.331    8.391
 density_rs2pw                      128  9.7    0.006    0.006    7.443    7.834
 grid_integrate_task_list           128 12.3    7.353    7.828    7.353    7.828
 cp_fm_upper_to_full                105 14.8    6.032    7.813    6.032    7.813
 wfi_extrapolate                     11  7.9    0.001    0.001    7.748    7.748
 fft_wrap_pw1pw2_140                523 13.2    1.064    1.102    7.388    7.514
 dbcsr_complete_redistribute        395 12.7    1.274    1.586    5.433    7.352
 copy_fm_to_dbcsr                   209 11.7    0.002    0.002    4.123    6.044
 fft3d_ps                          1291 14.7    2.825    3.062    5.948    6.042
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.998    6.003
 calculate_dm_sparse                128  9.5    0.001    0.001    5.885    5.959
 grid_collocate_task_list           128  9.7    5.152    5.715    5.152    5.715
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.799    5.494
 mp_alltoall_d11v                  2415 14.1    4.393    5.256    4.393    5.256
 mp_sum_l                          7950 12.9    3.845    5.211    3.845    5.211
 potential_pw2rs                    128 12.3    0.020    0.021    4.884    4.910
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.629    4.777
 mp_allgather_i34                  2507 14.6    1.840    4.678    1.840    4.678
 transfer_fm_to_dbcsr                11  9.9    0.018    0.023    2.574    4.490
 mp_alltoall_i22                    716 14.1    2.232    4.223    2.232    4.223
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.159    4.205
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=187.234000, yerr=0.000000
PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=932.909091, yerr=27.150940
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/18/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1420242647040       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1943472701440       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1972057190400       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1977770336256       0.0%      0.0%    100.0%
 flops    22 x    22 x    32        2734287699968       0.0%      0.0%    100.0%
 flops    32 x    32 x     9        4416300122112       0.0%      0.0%    100.0%
 flops    32 x    32 x    22        5397700149248       0.0%      0.0%    100.0%
 flops     9 x    32 x    32        5443971710976       0.0%      0.0%    100.0%
 flops    22 x    32 x    32        6653743202304       0.0%      0.0%    100.0%
 flops     9 x    32 x     9       11528903135232       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15129160814592       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15129160814592       0.0%      0.0%    100.0%
 flops    22 x    32 x    22       19767995056128       0.0%      0.0%    100.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                        93.514766E+12       0.0%      0.0%    100.0%
 flops max/rank                      4.353791E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6755941440       0.0%      0.0%    100.0%
 number of processed stacks               5977344       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    1130.3
 marketing flops                   144.580175E+12
 -------------------------------------------------------------------------------
 # multiplications                           2507
 max memory usage/rank               1.167835E+09
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1143192
 MPI messages size (bytes):
  total size                         2.023815E+12
  min size                           0.000000E+00
  max size                          17.653760E+06
  average size                       1.770320E+06
 MPI breakdown and total messages size (bytes):
             size <=      128                6996                        0
       128 < size <=     8192                   0                        0
      8192 < size <=    32768                 396                  8650752
     32768 < size <=   131072              319024              36042702848
    131072 < size <=  4194304              715736             785529176064
   4194304 < size <= 16777216               70320             665379475120
  16777216 < size                           30720             536870912000
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4002                  58205.
 MP_Allreduce        11082                   1082.
 MP_Sync                87
 MP_Alltoall          1712               12503107.
 MP_SendRecv          5888                  75008.
 MP_ISendRecv         5888                  75008.
 MP_Wait             22442
 MP_ISend            14952                 244818.
 MP_IRecv            14952                 244818.
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.022    0.113  196.884  196.921
 qs_mol_dyn_low                       1  2.0    0.004    0.008  196.398  196.411
 qs_forces                           11  3.9    0.005    0.012  196.256  196.266
 qs_energies                         11  4.9    0.007    0.047  189.071  189.096
 scf_env_do_scf                      11  5.9    0.004    0.054  171.900  171.911
 velocity_verlet                     10  3.0    0.002    0.003  129.570  129.575
 scf_env_do_scf_inner_loop          117  6.6    0.004    0.014  122.867  122.870
 qs_scf_new_mos                     117  7.6    0.001    0.001   85.367   85.683
 qs_scf_loop_do_ot                  117  8.6    0.001    0.001   85.366   85.682
 dbcsr_multiply_generic            2507 12.6    0.192    0.197   81.223   81.967
 ot_scf_mini                        117  9.6    0.004    0.005   80.773   81.082
 multiply_cannon                   2507 13.6    0.549    0.583   55.790   58.659
 multiply_cannon_loop              2507 14.6    1.816    1.907   52.076   53.725
 init_scf_loop                       11  6.9    0.001    0.005   48.856   48.864
 prepare_preconditioner              11  7.9    0.000    0.000   44.624   44.651
 make_preconditioner                 11  8.9    0.000    0.001   44.624   44.651
 ot_mini                            117 10.6    0.001    0.003   43.638   43.930
 make_full_inverse_cholesky          11  9.9    0.009    0.022   38.167   43.269
 multiply_cannon_multrec          30084 15.6   13.715   18.681   26.644   31.270
 rebuild_ks_matrix                  128  8.3    0.001    0.001   30.092   30.399
 qs_ks_build_kohn_sham_matrix       128  9.3    0.021    0.058   30.091   30.399
 qs_ks_update_qs_env                128  7.6    0.001    0.001   27.185   27.463
 mp_waitall_1                    147882 16.7   17.772   26.813   17.772   26.813
 qs_ot_get_derivative               117 11.6    0.001    0.002   24.285   24.600
 qs_ot_get_p                        128 10.4    0.002    0.003   23.170   23.483
 make_m2s                          5014 13.6    0.093    0.097   20.790   21.549
 make_images                       5014 14.6    1.930    2.107   20.478   21.243
 apply_preconditioner_dbcsr         128 12.6    0.000    0.001   18.655   19.269
 apply_single                       128 13.6    0.001    0.001   18.655   19.269
 ot_diis_step                       117 11.6    0.018    0.021   19.212   19.213
 qs_ot_p2m_diag                      83 11.4    0.343    0.390   18.687   18.736
 cp_fm_cholesky_invert               11 10.9   17.653   17.663   17.653   17.663
 cp_fm_upper_to_full                105 14.8   11.705   17.238   11.705   17.238
 cp_dbcsr_syevd                      83 12.4    0.005    0.007   17.230   17.232
 multiply_cannon_metrocomm3       30084 15.6    0.049    0.052    6.219   14.875
 sum_up_and_integrate               128 10.3    0.002    0.004   14.541   14.570
 integrate_v_rspace                 128 11.3    0.003    0.004   14.481   14.512
 qs_rho_update_rho_low              128  7.7    0.001    0.002   14.405   14.452
 calculate_rho_elec                 128  8.7    0.171    0.187   14.404   14.450
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   13.692   13.704
 cp_fm_diag_elpa_base                83 14.4   12.672   13.012   13.685   13.695
 dbcsr_complete_redistribute        395 12.7    1.473    1.601    9.367   13.307
 dbcsr_mm_accdrv_process          62264 16.2    8.510    9.288   12.498   12.985
 make_images_data                  5014 15.6    0.066    0.072   11.201   12.560
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002    7.876   11.764
 hybrid_alltoall_any               5200 16.5    0.522    2.193    9.729   11.690
 multiply_cannon_sync_h2d         30084 15.6   10.479   11.485   10.479   11.485
 init_scf_run                        11  5.9    0.000    0.001   11.038   11.039
 scf_env_initial_rho_setup           11  6.9    0.001    0.004   11.038   11.039
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.271   10.517
 transfer_fm_to_dbcsr                11  9.9    0.002    0.009    6.434   10.231
 mp_alltoall_i22                    716 14.1    5.775    9.701    5.775    9.701
 pw_transfer                       1547 11.6    0.086    0.102    9.528    9.636
 fft_wrap_pw1pw2                   1291 12.7    0.010    0.011    9.302    9.415
 fft_wrap_pw1pw2_140                523 13.2    1.247    1.296    8.159    8.283
 cp_fm_cholesky_decompose            22 10.9    8.174    8.243    8.174    8.243
 density_rs2pw                      128  9.7    0.006    0.006    7.444    7.986
 grid_integrate_task_list           128 12.3    7.497    7.901    7.497    7.901
 wfi_extrapolate                     11  7.9    0.001    0.004    7.897    7.897
 multiply_cannon_metrocomm4       25070 15.6    0.079    0.089    2.792    6.696
 fft3d_ps                          1291 14.7    2.997    3.065    6.353    6.434
 mp_irecv_dv                      76098 16.2    2.643    6.431    2.643    6.431
 calculate_dm_sparse                128  9.5    0.001    0.001    6.297    6.370
 mp_alltoall_d11v                  2415 14.1    5.157    6.125    5.157    6.125
 grid_collocate_task_list           128  9.7    5.288    5.771    5.288    5.771
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.455    5.501
 potential_pw2rs                    128 12.3    0.023    0.024    4.789    4.814
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    4.639    4.731
 qs_energies_init_hamiltonians       11  5.9    0.003    0.017    4.476    4.478
 qs_ot_get_orbitals                 117 10.6    0.001    0.001    4.351    4.425
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.341    4.424
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=196.921000, yerr=0.000000
PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1103.090909, yerr=19.284730
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               1.539453E+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             3949                  58969.
 MP_Allreduce        10950                   1171.
 MP_Sync                86
 MP_Alltoall          1700               18828146.
 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    0.019    0.037  178.749  178.751
 qs_mol_dyn_low                       1  2.0    0.003    0.003  178.316  178.367
 qs_forces                           11  3.9    0.004    0.004  178.219  178.221
 qs_energies                         11  4.9    0.001    0.002  170.732  170.743
 scf_env_do_scf                      11  5.9    0.001    0.001  153.183  153.194
 velocity_verlet                     10  3.0    0.002    0.003  116.331  116.335
 scf_env_do_scf_inner_loop          116  6.6    0.003    0.008  115.282  115.283
 qs_scf_new_mos                     116  7.6    0.001    0.001   77.229   77.346
 qs_scf_loop_do_ot                  116  8.6    0.001    0.001   77.228   77.346
 dbcsr_multiply_generic            2485 12.5    0.183    0.189   73.618   74.017
 ot_scf_mini                        116  9.6    0.003    0.004   72.731   72.806
 multiply_cannon                   2485 13.5    0.557    0.577   54.381   57.452
 multiply_cannon_loop              2485 14.5    0.809    0.846   51.003   51.741
 ot_mini                            116 10.6    0.001    0.001   38.948   39.031
 init_scf_loop                       11  6.9    0.000    0.000   37.742   37.743
 prepare_preconditioner              11  7.9    0.000    0.000   33.786   33.813
 make_preconditioner                 11  8.9    0.000    0.000   33.786   33.813
 mp_waitall_1                    124680 16.7   26.175   32.716   26.175   32.716
 make_full_inverse_cholesky          11  9.9    0.015    0.026   31.586   31.883
 rebuild_ks_matrix                  127  8.3    0.001    0.001   29.742   29.845
 qs_ks_build_kohn_sham_matrix       127  9.3    0.017    0.017   29.741   29.844
 qs_ks_update_qs_env                127  7.6    0.001    0.001   27.116   27.210
 multiply_cannon_multrec           9940 15.5   10.226   16.166   17.816   22.261
 qs_ot_get_derivative               116 11.6    0.002    0.002   21.714   21.782
 qs_ot_get_p                        127 10.4    0.002    0.002   20.940   21.018
 multiply_cannon_metrocomm3        9940 15.5    0.024    0.025   13.026   20.200
 cp_fm_cholesky_invert               11 10.9   19.590   19.599   19.590   19.599
 apply_preconditioner_dbcsr         127 12.6    0.000    0.000   17.265   17.477
 apply_single                       127 13.6    0.001    0.001   17.265   17.477
 ot_diis_step                       116 11.6    0.019    0.020   17.137   17.137
 qs_ot_p2m_diag                      82 11.4    0.490    0.495   16.947   16.966
 make_m2s                          4970 13.5    0.065    0.069   15.194   16.213
 make_images                       4970 14.5    2.156    2.581   14.891   15.912
 cp_dbcsr_syevd                      82 12.4    0.005    0.006   15.655   15.659
 qs_rho_update_rho_low              127  7.7    0.001    0.001   14.830   14.865
 calculate_rho_elec                 127  8.7    0.252    0.263   14.829   14.864
 sum_up_and_integrate               127 10.3    0.002    0.002   14.699   14.749
 integrate_v_rspace                 127 11.3    0.004    0.004   14.640   14.691
 cp_fm_diag_elpa                     82 13.4    0.000    0.000   12.471   12.480
 cp_fm_diag_elpa_base                82 14.4   12.223   12.312   12.465   12.474
 multiply_cannon_sync_h2d          9940 15.5   10.583   11.268   10.583   11.268
 init_scf_run                        11  5.9    0.000    0.001   10.662   10.662
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   10.662   10.662
 make_images_data                  4970 15.5    0.055    0.065    8.708   10.329
 pw_transfer                       1535 11.6    0.084    0.093   10.232   10.267
 fft_wrap_pw1pw2                   1281 12.7    0.010    0.010   10.011   10.051
 hybrid_alltoall_any               5155 16.4    0.837    3.802    8.451    9.744
 fft_wrap_pw1pw2_140                519 13.2    1.655    1.691    8.711    8.751
 qs_ot_get_derivative_diag           76 12.4    0.002    0.003    8.627    8.683
 cp_fm_cholesky_decompose            22 10.9    8.446    8.551    8.446    8.551
 multiply_cannon_metrocomm1        9940 15.5    0.030    0.030    4.946    8.117
 grid_integrate_task_list           127 12.3    7.631    8.081    7.631    8.081
 dbcsr_mm_accdrv_process          20590 16.1    3.202    4.480    7.243    7.968
 density_rs2pw                      127  9.7    0.005    0.005    7.436    7.700
 wfi_extrapolate                     11  7.9    0.001    0.001    7.600    7.600
 fft3d_ps                          1281 14.7    3.117    3.235    6.501    6.540
 calculate_dm_sparse                127  9.5    0.001    0.001    6.213    6.287
 dbcsr_complete_redistribute        393 12.7    2.084    2.120    5.435    5.817
 grid_collocate_task_list           127  9.7    5.522    5.771    5.522    5.771
 mp_alltoall_d11v                  2401 14.1    5.120    5.766    5.120    5.766
 multiply_cannon_metrocomm4        7455 15.5    0.026    0.029    1.861    5.680
 mp_irecv_dv                      28618 15.9    1.821    5.589    1.821    5.589
 qs_energies_init_hamiltonians       11  5.9    0.001    0.002    5.232    5.233
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    5.131    5.143
 mp_allgather_i34                  2485 14.5    1.570    4.916    1.570    4.916
 potential_pw2rs                    127 12.3    0.026    0.026    4.802    4.822
 cp_dbcsr_sm_fm_multiply_core        37 10.5    0.000    0.000    4.030    4.070
 qs_ot_get_derivative_taylor         40 13.0    0.001    0.001    3.834    3.900
 copy_fm_to_dbcsr                   208 11.6    0.001    0.002    3.518    3.863
 build_core_hamiltonian_matrix_      11  4.9    0.001    0.001    3.579    3.847
 qs_ot_get_orbitals                 116 10.6    0.001    0.001    3.751    3.793
 copy_dbcsr_to_fm                   185 11.7    0.004    0.004    3.527    3.680
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.751000, yerr=0.000000
PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1457.090909, yerr=17.875603
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_performance_tests/20/result.log


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

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops     9 x     9 x    32        1430451062784       0.0%      0.0%    100.0%
 flops    22 x     9 x    32        1986258751488       0.0%      0.0%    100.0%
 flops    32 x    32 x    32        1990717341696       0.0%      0.0%    100.0%
 flops     9 x    22 x    32        1991997444096       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       11613050155008       0.0%      0.0%    100.0%
 flops    22 x    32 x     9       15239170400256       0.0%      0.0%    100.0%
 flops     9 x    32 x    22       15239170400256       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                        94.260896E+12       0.0%      0.0%    100.0%
 flops max/rank                     11.789544E+12       0.0%      0.0%    100.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                         6806803520       0.0%      0.0%    100.0%
 number of processed stacks               1985072       0.0%      0.0%    100.0%
 average stack size                                     0.0       0.0    3429.0
 marketing flops                   145.678848E+12
 -------------------------------------------------------------------------------
 # multiplications                           2542
 max memory usage/rank               3.162436E+09
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  101680
 MPI messages size (bytes):
  total size                         1.145405E+12
  min size                           0.000000E+00
  max size                         104.857600E+06
  average size                      11.264802E+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               46168              35869687808
   4194304 < size <= 16777216               44720             382939955200
  16777216 < size                           10176             726592076688
 -------------------------------------------------------------------------------
 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group                4
 MP_Bcast             4020                  58882.
 MP_Allreduce        11127                   1501.
 MP_Sync                87
 MP_Alltoall          1724               36993678.
 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    0.036    0.061  306.473  306.476
 qs_mol_dyn_low                       1  2.0    0.003    0.003  305.907  305.921
 qs_forces                           11  3.9    0.004    0.005  305.675  305.680
 qs_energies                         11  4.9    0.002    0.002  296.725  296.733
 scf_env_do_scf                      11  5.9    0.001    0.001  273.657  273.664
 velocity_verlet                     10  3.0    0.021    0.026  221.862  221.885
 scf_env_do_scf_inner_loop          118  6.6    0.044    0.048  143.144  143.147
 init_scf_loop                       11  6.9    0.000    0.000  130.224  130.228
 prepare_preconditioner              11  7.9    0.000    0.000  125.223  125.245
 make_preconditioner                 11  8.9    0.000    0.000  125.223  125.245
 make_full_inverse_cholesky          11  9.9    0.038    0.039   99.936  122.265
 qs_scf_new_mos                     118  7.6    0.001    0.001   96.402   96.510
 qs_scf_loop_do_ot                  118  8.6    0.001    0.001   96.401   96.509
 ot_scf_mini                        118  9.6    0.004    0.004   91.382   91.415
 dbcsr_multiply_generic            2542 12.6    0.218    0.228   84.922   85.471
 cp_fm_upper_to_full                105 14.8   54.234   78.537   54.234   78.537
 multiply_cannon                   2542 13.6    0.693    0.750   60.452   61.588
 multiply_cannon_loop              2542 14.6    1.077    1.108   56.115   57.743
 ot_mini                            118 10.6    0.001    0.001   46.479   46.525
 dbcsr_complete_redistribute        395 12.7    3.982    4.037   31.514   45.333
 copy_fm_to_dbcsr                   209 11.7    0.001    0.002   27.864   41.624
 transfer_fm_to_dbcsr                11  9.9    0.030    0.030   25.243   38.778
 mp_alltoall_i22                    718 14.1   22.971   36.833   22.971   36.833
 rebuild_ks_matrix                  129  8.3    0.001    0.001   35.876   35.950
 qs_ks_build_kohn_sham_matrix       129  9.3    0.017    0.017   35.875   35.949
 cp_fm_cholesky_invert               11 10.9   35.806   35.815   35.806   35.815
 mp_waitall_1                    105100 16.8   29.552   34.592   29.552   34.592
 qs_ks_update_qs_env                129  7.6    0.001    0.001   33.309   33.385
 qs_ot_get_p                        129 10.4    0.002    0.002   29.364   29.385
 qs_ot_get_derivative               118 11.6    0.002    0.002   26.542   26.576
 qs_ot_p2m_diag                      83 11.4    0.880    0.886   24.843   24.885
 cp_dbcsr_syevd                      83 12.4    0.006    0.006   22.908   22.911
 multiply_cannon_metrocomm3       10168 15.6    0.025    0.026   19.645   21.341
 make_m2s                          5084 13.6    0.075    0.077   19.459   21.182
 make_images                       5084 14.6    3.096    3.293   18.974   20.698
 ot_diis_step                       118 11.6    0.022    0.022   19.889   19.889
 cp_fm_diag_elpa                     83 13.4    0.000    0.000   19.467   19.468
 cp_fm_diag_elpa_base                83 14.4   14.895   16.641   19.462   19.463
 apply_preconditioner_dbcsr         129 12.6    0.000    0.000   19.112   19.304
 apply_single                       129 13.6    0.001    0.001   19.112   19.304
 multiply_cannon_multrec          10168 15.6   10.423   12.265   18.275   18.352
 qs_rho_update_rho_low              129  7.7    0.001    0.001   18.291   18.308
 calculate_rho_elec                 129  8.7    0.482    0.482   18.290   18.307
 sum_up_and_integrate               129 10.3    0.002    0.002   17.266   17.360
 integrate_v_rspace                 129 11.3    0.004    0.004   17.203   17.298
 multiply_cannon_sync_h2d         10168 15.6   14.396   14.424   14.396   14.424
 pw_transfer                       1559 11.6    0.096    0.097   14.160   14.171
 fft_wrap_pw1pw2                   1301 12.7    0.012    0.012   13.919   13.931
 hybrid_alltoall_any               5270 16.5    1.328    3.136   11.074   13.655
 make_images_data                  5084 15.6    0.065    0.071   10.986   13.650
 init_scf_run                        11  5.9    0.000    0.001   12.610   12.612
 scf_env_initial_rho_setup           11  6.9    0.001    0.001   12.609   12.612
 fft_wrap_pw1pw2_140                527 13.2    3.265    3.359   12.273   12.292
 qs_ot_get_derivative_diag           77 12.4    0.002    0.002   10.486   10.509
 cp_fm_cholesky_decompose            22 10.9    9.848    9.869    9.848    9.869
 dbcsr_mm_accdrv_process          20986 16.1    4.198    6.068    7.598    9.508
 wfi_extrapolate                     11  7.9    0.001    0.001    9.422    9.422
 density_rs2pw                      129  9.7    0.005    0.005    9.039    9.090
 grid_integrate_task_list           129 12.3    8.626    8.852    8.626    8.852
 fft3d_ps                          1301 14.7    4.012    4.039    8.315    8.383
 qs_energies_init_hamiltonians       11  5.9    0.001    0.001    8.227    8.228
 mp_alltoall_d11v                  2423 14.1    7.649    7.791    7.649    7.791
 calculate_dm_sparse                129  9.5    0.001    0.001    6.903    6.993
 cp_dbcsr_sm_fm_multiply             37  9.5    0.002    0.002    6.534    6.614
 grid_collocate_task_list           129  9.7    6.472    6.570    6.472    6.570
 copy_dbcsr_to_fm                   186 11.8    0.004    0.004    6.368    6.489
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=306.476000, yerr=0.000000
PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2863.363636, yerr=147.498088
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               1.260745E+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               39548608.
 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    0.013    0.029   85.612   85.613
 qs_energies                          1  2.0    0.000    0.000   85.132   85.139
 ls_scf                               1  3.0    0.000    0.000   84.230   84.237
 dbcsr_multiply_generic             111  6.7    0.015    0.016   73.075   73.209
 multiply_cannon                    111  7.7    0.018    0.020   56.289   57.561
 multiply_cannon_loop               111  8.7    0.229    0.246   52.817   54.157
 ls_scf_main                          1  4.0    0.000    0.000   52.627   52.631
 density_matrix_trs4                  2  5.0    0.002    0.003   47.000   47.061
 ls_scf_init_scf                      1  4.0    0.000    0.000   28.538   28.539
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   27.391   27.454
 mp_waitall_1                     11031 10.9   22.942   26.316   22.942   26.316
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   25.242   25.256
 multiply_cannon_multrec           2664  9.7    8.137    8.889   15.629   17.294
 multiply_cannon_sync_h2d          2664  9.7   13.354   15.048   13.354   15.048
 make_m2s                           222  7.7    0.009    0.012   13.082   13.625
 make_images                        222  8.7    0.100    0.111   13.059   13.606
 multiply_cannon_metrocomm1        2664  9.7    0.011    0.012   10.191   13.196
 multiply_cannon_metrocomm3        2664  9.7    0.010    0.012    5.436    8.343
 make_images_data                   222  9.7    0.005    0.006    7.653    8.231
 dbcsr_mm_accdrv_process           4760 10.4    0.593    0.703    7.108    8.079
 hybrid_alltoall_any                227 10.6    0.218    1.854    6.523    7.798
 dbcsr_mm_accdrv_process_sort      4760 11.4    6.316    7.206    6.316    7.206
 calculate_norms                   4752  9.8    5.471    6.094    5.471    6.094
 apply_matrix_preconditioner          6  5.3    0.000    0.000    5.094    5.233
 mp_sum_l                           887  5.1    3.160    4.566    3.160    4.566
 make_images_sizes                  222  9.7    0.000    0.000    0.761    3.423
 mp_alltoall_i44                    222 10.7    0.761    3.422    0.761    3.422
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    2.393    3.409
 arnoldi_extremal                     4  6.8    0.000    0.000    3.294    3.320
 arnoldi_normal_ev                    4  7.8    0.001    0.003    3.293    3.320
 multiply_cannon_metrocomm4        2442  9.7    0.012    0.015    2.079    3.274
 mp_irecv_dv                       6231 10.9    2.062    3.248    2.062    3.248
 build_subspace                      16  8.4    0.009    0.012    3.198    3.200
 ls_scf_post                          1  4.0    0.000    0.000    3.065    3.073
 ls_scf_store_result                  1  5.0    0.000    0.000    2.890    2.927
 dbcsr_special_finalize             555  9.7    0.005    0.006    2.307    2.831
 dbcsr_merge_single_wm              555 10.7    0.471    0.587    2.299    2.823
 make_images_pack                   222  9.7    2.211    2.625    2.213    2.627
 dbcsr_matrix_vector_mult           304  9.0    0.006    0.014    2.344    2.579
 dbcsr_sort_data                    658 11.4    2.086    2.513    2.086    2.513
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.342    2.461
 dbcsr_matrix_vector_mult_local     304 10.0    2.062    2.453    2.065    2.455
 buffer_matrices_ensure_size        222  8.7    1.768    2.058    1.768    2.058
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.813    1.819
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.803    1.809
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.803    1.809
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.613000, yerr=0.000000
PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1141.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               2.158801E+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    0.060    0.170   89.960   90.013
 qs_energies                          1  2.0    0.004    0.028   89.055   89.101
 ls_scf                               1  3.0    0.004    0.017   87.717   87.767
 dbcsr_multiply_generic             111  6.7    0.015    0.016   73.409   73.662
 multiply_cannon                    111  7.7    0.027    0.037   52.509   56.645
 ls_scf_main                          1  4.0    0.002    0.030   53.898   53.909
 multiply_cannon_loop               111  8.7    0.136    0.146   49.738   52.851
 density_matrix_trs4                  2  5.0    0.002    0.004   48.248   48.454
 ls_scf_init_scf                      1  4.0    0.001    0.003   30.074   30.093
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.697   28.798
 mp_waitall_1                      9105 10.9   19.827   28.529   19.827   28.529
 multiply_cannon_multrec           1332  9.7   13.303   16.651   22.684   26.721
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.288   26.304
 multiply_cannon_metrocomm3        1332  9.7    0.007    0.009   11.147   20.390
 make_m2s                           222  7.7    0.007    0.008   14.513   15.027
 make_images                        222  8.7    1.381    1.704   14.483   14.998
 dbcsr_mm_accdrv_process           4041 10.4    0.347    0.530    8.981   10.534
 dbcsr_mm_accdrv_process_sort      4041 11.4    8.494   10.012    8.494   10.012
 make_images_data                   222  9.7    0.004    0.005    8.160    8.978
 hybrid_alltoall_any                227 10.6    0.545    2.566    7.499    8.732
 mp_sum_l                           887  5.1    5.015    7.845    5.015    7.845
 multiply_cannon_metrocomm4        1221  9.7    0.007    0.009    3.199    7.714
 mp_irecv_dv                       3311 11.0    3.179    7.661    3.179    7.661
 calculate_norms                   2376  9.8    6.089    6.710    6.089    6.710
 multiply_cannon_sync_h2d          1332  9.7    4.938    6.252    4.938    6.252
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.681    6.102
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.929    5.128
 arnoldi_extremal                     4  6.8    0.000    0.000    4.888    4.909
 arnoldi_normal_ev                    4  7.8    0.001    0.005    4.888    4.909
 build_subspace                      16  8.4    0.014    0.021    4.635    4.637
 ls_scf_post                          1  4.0    0.004    0.018    3.742    3.779
 ls_scf_store_result                  1  5.0    0.000    0.000    3.409    3.541
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.022    3.256    3.513
 dbcsr_matrix_vector_mult_local     304 10.0    2.778    3.275    2.780    3.277
 mp_allgather_i34                   111  8.7    0.748    2.704    0.748    2.704
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.570    2.669
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.004    1.170    2.645
 dbcsr_data_new                    4174 10.1    2.118    2.407    2.118    2.407
 make_images_pack                   222  9.7    1.819    2.127    1.822    2.130
 dbcsr_sort_data                    436 11.2    1.832    2.076    1.832    2.076
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.966    1.986
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.953    1.974
 qs_ks_build_kohn_sham_matrix         3  8.3    0.018    0.056    1.953    1.974
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.013000, yerr=0.000000
PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1774.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               2.857902E+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    0.024    0.044   92.458   92.459
 qs_energies                          1  2.0    0.000    0.000   91.887   91.891
 ls_scf                               1  3.0    0.000    0.000   90.460   90.464
 dbcsr_multiply_generic             111  6.7    0.016    0.016   74.969   75.214
 ls_scf_main                          1  4.0    0.000    0.000   56.298   56.302
 multiply_cannon                    111  7.7    0.033    0.082   51.983   56.012
 multiply_cannon_loop               111  8.7    0.118    0.133   49.268   53.448
 density_matrix_trs4                  2  5.0    0.002    0.003   50.376   50.559
 mp_waitall_1                      7281 11.0   22.982   32.655   22.982   32.655
 ls_scf_init_scf                      1  4.0    0.000    0.000   30.499   30.502
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   29.291   29.384
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.939   26.953
 multiply_cannon_multrec            888  9.7   12.712   15.505   21.396   24.803
 multiply_cannon_metrocomm3         888  9.7    0.004    0.005   10.881   22.391
 make_m2s                           222  7.7    0.006    0.008   16.014   16.709
 make_images                        222  8.7    1.589    1.867   15.976   16.668
 make_images_data                   222  9.7    0.004    0.005    9.097   10.172
 hybrid_alltoall_any                227 10.6    0.644    2.964    8.707    9.752
 dbcsr_mm_accdrv_process           3754 10.4    0.293    0.510    8.216    9.510
 dbcsr_mm_accdrv_process_sort      3754 11.4    7.775    9.000    7.775    9.000
 mp_sum_l                           887  5.1    5.280    8.709    5.280    8.709
 multiply_cannon_metrocomm1         888  9.7    0.003    0.003    3.649    7.761
 multiply_cannon_sync_h2d           888  9.7    6.063    7.201    6.063    7.201
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    4.145    7.012
 multiply_cannon_metrocomm4         777  9.7    0.004    0.005    2.449    6.685
 mp_irecv_dv                       2335 11.1    2.434    6.626    2.434    6.626
 arnoldi_extremal                     4  6.8    0.000    0.000    5.279    5.297
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.279    5.297
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.755    5.010
 build_subspace                      16  8.4    0.014    0.020    4.969    4.976
 calculate_norms                   1584  9.8    4.363    4.768    4.363    4.768
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.565    3.863
 ls_scf_post                          1  4.0    0.000    0.000    3.662    3.668
 dbcsr_matrix_vector_mult_local     304 10.0    3.053    3.635    3.055    3.637
 mp_allgather_i34                   111  8.7    0.822    3.508    0.822    3.508
 ls_scf_store_result                  1  5.0    0.000    0.000    3.420    3.484
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    2.846    2.956
 dbcsr_data_new                    4116  9.9    2.111    2.448    2.111    2.448
 make_images_sizes                  222  9.7    0.000    0.000    1.106    2.327
 mp_alltoall_i44                    222 10.7    1.105    2.327    1.105    2.327
 dbcsr_sort_data                    325 11.1    1.842    2.167    1.842    2.167
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    1.886    1.888
 make_images_pack                   222  9.7    1.624    1.885    1.628    1.888
 rebuild_ks_matrix                    3  7.3    0.000    0.000    1.868    1.870
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    1.868    1.870
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=92.459000, yerr=0.000000
PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2273.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               3.395174E+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    0.027    0.045   97.812   97.813
 qs_energies                          1  2.0    0.000    0.000   97.205   97.213
 ls_scf                               1  3.0    0.000    0.000   95.539   95.545
 dbcsr_multiply_generic             111  6.7    0.017    0.017   78.798   79.047
 ls_scf_main                          1  4.0    0.000    0.000   59.314   59.315
 multiply_cannon                    111  7.7    0.048    0.115   51.671   55.754
 density_matrix_trs4                  2  5.0    0.002    0.003   53.079   53.211
 multiply_cannon_loop               111  8.7    0.153    0.168   46.667   49.310
 ls_scf_init_scf                      1  4.0    0.000    0.000   32.996   33.000
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   31.740   31.832
 mp_waitall_1                      6369 11.0   22.791   29.279   22.791   29.279
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.001   29.234   29.246
 multiply_cannon_multrec           1332  9.7   14.195   17.265   22.190   24.949
 make_m2s                           222  7.7    0.008    0.009   21.342   22.745
 make_images                        222  8.7    3.147    3.599   21.291   22.696
 multiply_cannon_metrocomm3        1332  9.7    0.004    0.004    9.020   16.919
 make_images_data                   222  9.7    0.004    0.005   11.988   13.667
 hybrid_alltoall_any                227 10.6    0.796    3.758   11.272   12.970
 dbcsr_mm_accdrv_process           3641 10.4    0.286    0.476    7.644    9.190
 dbcsr_mm_accdrv_process_sort      3641 11.4    7.204    8.697    7.204    8.697
 mp_sum_l                           887  5.1    4.188    8.185    4.188    8.185
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    3.202    6.466
 multiply_cannon_sync_h2d          1332  9.7    5.475    6.191    5.475    6.191
 multiply_cannon_metrocomm4        1110  9.7    0.005    0.007    2.071    5.945
 mp_irecv_dv                       3229 10.9    2.047    5.864    2.047    5.864
 arnoldi_extremal                     4  6.8    0.000    0.000    5.580    5.593
 arnoldi_normal_ev                    4  7.8    0.001    0.005    5.580    5.593
 build_subspace                      16  8.4    0.014    0.021    5.239    5.247
 multiply_cannon_metrocomm1        1332  9.7    0.003    0.003    2.612    5.204
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.562    4.744
 calculate_norms                   2376  9.8    4.189    4.523    4.189    4.523
 mp_allgather_i34                   111  8.7    2.112    4.417    2.112    4.417
 dbcsr_matrix_vector_mult           304  9.0    0.010    0.021    3.746    4.089
 dbcsr_matrix_vector_mult_local     304 10.0    3.236    3.752    3.238    3.754
 dbcsr_sort_data                    658 11.4    3.053    3.483    3.053    3.483
 ls_scf_post                          1  4.0    0.000    0.000    3.228    3.236
 dbcsr_special_finalize             555  9.7    0.006    0.007    2.798    3.230
 dbcsr_merge_single_wm              555 10.7    0.539    0.669    2.789    3.222
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.089    3.159
 ls_scf_store_result                  1  5.0    0.000    0.000    2.986    3.031
 dbcsr_data_release               10477 10.7    1.597    2.409    1.597    2.409
 dbcsr_finalize                     304  7.8    0.049    0.061    1.816    2.023
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=97.813000, yerr=0.000000
PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2751.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               4.738826E+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    0.036    0.054   92.286   92.287
 qs_energies                          1  2.0    0.000    0.000   91.503   91.556
 ls_scf                               1  3.0    0.000    0.000   89.550   89.603
 dbcsr_multiply_generic             111  6.7    0.017    0.018   70.791   71.009
 ls_scf_main                          1  4.0    0.000    0.000   56.694   56.695
 multiply_cannon                    111  7.7    0.097    0.176   52.803   55.991
 multiply_cannon_loop               111  8.7    0.088    0.094   50.173   51.771
 density_matrix_trs4                  2  5.0    0.002    0.003   49.711   49.777
 ls_scf_init_scf                      1  4.0    0.000    0.000   29.447   29.448
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   28.189   28.220
 mp_waitall_1                      5436 11.0   24.257   27.850   24.257   27.850
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   26.091   26.102
 multiply_cannon_multrec            444  9.7   13.754   16.114   20.901   22.043
 multiply_cannon_metrocomm1         444  9.7    0.002    0.002   11.402   16.172
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    5.674   14.485
 make_m2s                           222  7.7    0.005    0.005   13.228   14.205
 make_images                        222  8.7    2.045    2.485   13.160   14.135
 make_images_data                   222  9.7    0.003    0.004    7.999    9.505
 hybrid_alltoall_any                227 10.6    0.805    3.829    7.855    9.451
 multiply_cannon_sync_h2d           444  9.7    6.678    8.367    6.678    8.367
 dbcsr_mm_accdrv_process           3003 10.4    0.353    0.406    6.855    7.976
 dbcsr_mm_accdrv_process_sort      3003 11.4    6.491    7.581    6.491    7.581
 arnoldi_extremal                     4  6.8    0.000    0.000    6.102    6.113
 arnoldi_normal_ev                    4  7.8    0.002    0.005    6.102    6.113
 build_subspace                      16  8.4    0.015    0.019    5.706    5.719
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.433    4.590
 dbcsr_matrix_vector_mult           304  9.0    0.011    0.021    4.289    4.473
 mp_sum_l                           887  5.1    2.756    4.428    2.756    4.428
 dbcsr_matrix_vector_mult_local     304 10.0    3.726    4.180    3.728    4.182
 multiply_cannon_metrocomm4         333  9.7    0.001    0.002    1.573    3.930
 mp_irecv_dv                       1241 11.2    1.560    3.885    1.560    3.885
 calculate_norms                    792  9.8    3.596    3.719    3.596    3.719
 mp_allgather_i34                   111  8.7    1.197    3.709    1.197    3.709
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    3.532    3.576
 dbcsr_multiply_generic_mpsum_f      86  7.8    0.000    0.000    1.960    3.546
 ls_scf_post                          1  4.0    0.000    0.000    3.409    3.462
 ls_scf_store_result                  1  5.0    0.000    0.000    3.193    3.228
 make_images_sizes                  222  9.7    0.000    0.000    0.828    2.941
 mp_alltoall_i44                    222 10.7    0.827    2.941    0.827    2.941
 dbcsr_finalize                     304  7.8    0.062    0.077    2.205    2.276
 dbcsr_data_new                    4608  9.7    1.764    2.181    1.764    2.181
 dbcsr_merge_all                    275  8.9    0.482    0.524    2.061    2.118
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.044    2.045
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.011    2.013
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.011    2.013
 qs_energies_init_hamiltonians        1  3.0    0.000    0.001    1.936    1.936
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=92.287000, yerr=0.000000
PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3737.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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               8.938930E+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    0.071    0.089  105.797  105.799
 qs_energies                          1  2.0    0.000    0.000  104.405  104.414
 ls_scf                               1  3.0    0.000    0.000  101.426  101.434
 dbcsr_multiply_generic             111  6.7    0.023    0.027   74.545   74.731
 ls_scf_main                          1  4.0    0.000    0.000   63.874   63.875
 density_matrix_trs4                  2  5.0    0.002    0.003   54.704   54.766
 multiply_cannon                    111  7.7    0.114    0.224   48.193   49.852
 multiply_cannon_loop               111  8.7    0.099    0.101   45.271   46.157
 ls_scf_init_scf                      1  4.0    0.000    0.000   33.748   33.748
 ls_scf_init_matrix_S                 1  5.0    0.000    0.000   32.156   32.182
 matrix_sqrt_Newton_Schulz            2  6.5    0.001    0.002   29.463   29.471
 mp_waitall_1                      4527 11.1   21.408   25.528   21.408   25.528
 make_m2s                           222  7.7    0.005    0.005   22.481   23.475
 make_images                        222  8.7    3.577    3.866   22.371   23.362
 multiply_cannon_multrec            444  9.7   17.858   18.398   22.558   23.058
 hybrid_alltoall_any                227 10.6    1.654    3.628   12.692   15.444
 make_images_data                   222  9.7    0.004    0.004   12.836   14.928
 multiply_cannon_metrocomm3         444  9.7    0.001    0.002    9.983   10.454
 multiply_cannon_sync_h2d           444  9.7    8.788    8.843    8.788    8.843
 arnoldi_extremal                     4  6.8    0.000    0.000    7.645    7.657
 arnoldi_normal_ev                    4  7.8    0.003    0.009    7.645    7.657
 build_subspace                      16  8.4    0.025    0.035    7.084    7.098
 dbcsr_matrix_vector_mult           304  9.0    0.017    0.035    5.618    5.793
 dbcsr_matrix_vector_mult_local     304 10.0    5.115    5.403    5.118    5.406
 ls_scf_dm_to_ks                      2  5.0    0.000    0.000    5.249    5.345
 apply_matrix_preconditioner          6  5.3    0.000    0.000    4.909    5.165
 dbcsr_mm_accdrv_process           1814 10.4    0.247    0.370    4.520    4.654
 dbcsr_mm_accdrv_process_sort      1814 11.4    4.177    4.306    4.177    4.306
 ls_scf_post                          1  4.0    0.000    0.000    3.804    3.813
 make_images_sizes                  222  9.7    0.000    0.000    1.496    3.612
 mp_alltoall_i44                    222 10.7    1.495    3.612    1.495    3.612
 ls_scf_store_result                  1  5.0    0.000    0.000    3.519    3.557
 mp_allgather_i34                   111  8.7    1.029    3.381    1.029    3.381
 calculate_norms                    792  9.8    3.236    3.284    3.236    3.284
 dbcsr_finalize                     304  7.8    0.082    0.090    3.070    3.115
 qs_energies_init_hamiltonians        1  3.0    0.001    0.001    2.949    2.949
 dbcsr_complete_redistribute          5  7.6    1.426    1.491    2.761    2.904
 dbcsr_merge_all                    275  8.9    0.886    0.912    2.854    2.897
 matrix_ls_to_qs                      2  6.0    0.000    0.000    2.426    2.566
 qs_ks_update_qs_env                  3  6.3    0.000    0.000    2.502    2.505
 dbcsr_sort_data                    325 11.1    2.437    2.491    2.437    2.491
 rebuild_ks_matrix                    3  7.3    0.000    0.000    2.436    2.439
 qs_ks_build_kohn_sham_matrix         3  8.3    0.000    0.001    2.436    2.439
 mp_sum_l                           887  5.1    1.475    2.411    1.475    2.411
 dbcsr_new_transposed                 4  7.5    0.241    0.251    2.340    2.361
 dbcsr_data_new                    6591  9.6    1.889    2.342    1.889    2.342
 dbcsr_frobenius_norm                74  6.6    2.058    2.138    2.199    2.243
 dbcsr_add_d                        103  6.2    0.000    0.000    2.127    2.202
 dbcsr_add_anytype                  103  7.2    0.858    0.890    2.126    2.202
 dbcsr_data_release               12724 10.6    1.975    2.197    1.975    2.197
 mp_alltoall_d11v                    48  9.2    2.078    2.158    2.078    2.158
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=105.799000, yerr=0.000000
PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=7088.000000, yerr=0.000000
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


 ~~~~~~~~~ RESULT ~~~~~~~~~
RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/d8a4189bb71bd2b243de4999ff8a786f3563fdee_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             594.231296E+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
 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    0.043    0.138  266.909  266.921
 qs_mol_dyn_low                       1  2.0    0.003    0.006  265.609  265.659
 qs_forces                            5  3.8    0.005    0.058  265.494  265.495
 qs_energies                          5  4.8    0.006    0.070  261.985  262.066
 scf_env_do_scf                       5  5.8    0.000    0.003  246.870  246.873
 scf_env_do_scf_inner_loop          105  6.6    0.003    0.012  214.667  214.676
 qs_scf_new_mos                     105  7.6    0.000    0.001  168.563  168.734
 qs_scf_loop_do_ot                  105  8.6    0.001    0.001  168.563  168.733
 ot_scf_mini                        105  9.6    0.003    0.005  158.488  158.632
 dbcsr_multiply_generic            1445 12.2    0.126    0.133  136.413  137.054
 multiply_cannon                   1445 13.2    0.275    0.286  115.557  118.382
 multiply_cannon_loop              1445 14.2    2.850    3.016  113.232  114.970
 velocity_verlet                      4  3.0    0.007    0.057  113.894  113.895
 qs_ot_get_p                        112 10.4    0.001    0.002   65.611   65.881
 ot_mini                            105 10.6    0.001    0.001   62.178   62.293
 qs_ot_p2m_diag                      40 11.0    0.020    0.030   53.711   53.819
 cp_dbcsr_syevd                      40 12.0    0.002    0.004   50.271   50.273
 mp_waitall_1                    488190 16.1   37.635   44.890   37.635   44.890
 multiply_cannon_multrec          69360 15.2   29.528   34.663   39.622   44.862
 cp_fm_syevd                         40 13.0    0.000    0.002   44.492   44.631
 qs_ot_get_derivative                55 11.6    0.001    0.001   40.291   40.416
 cp_fm_redistribute_end              40 14.0   19.618   39.154   19.626   39.157
 cp_fm_syevd_base                    40 14.0   19.520   39.060   19.520   39.060
 multiply_cannon_metrocomm3       69360 15.2    0.205    0.215   26.649   35.600
 multiply_cannon_sync_h2d         69360 15.2   28.772   32.550   28.772   32.550
 init_scf_loop                        7  6.6    0.001    0.018   32.160   32.163
 rebuild_ks_matrix                  110  8.4    0.000    0.000   31.522   31.695
 qs_ks_build_kohn_sham_matrix       110  9.4    0.020    0.099   31.521   31.694
 qs_ks_update_qs_env                112  7.6    0.001    0.001   28.812   28.968
 prepare_preconditioner               7  7.6    0.000    0.000   26.769   26.800
 make_preconditioner                  7  8.6    0.000    0.011   26.769   26.800
 apply_preconditioner_dbcsr          62 12.6    0.000    0.000   23.180   23.463
 apply_single                        62 13.6    0.000    0.000   23.180   23.463
 qs_rho_update_rho_low              110  7.6    0.001    0.002   21.228   21.547
 calculate_rho_elec                 110  8.6    0.030    0.032   21.228   21.546
 ot_new_cg_direction                 55 11.6    0.001    0.001   21.214   21.215
 make_full_inverse_cholesky           7  9.6    0.000    0.002   18.650   18.719
 density_rs2pw                      110  9.6    0.005    0.006   15.093   15.594
 qs_ot_get_orbitals                 105 10.6    0.001    0.001   15.353   15.541
 qs_ot_get_derivative_taylor         37 12.8    0.001    0.001   14.279   14.397
 mp_sum_l                          4764 12.2   12.649   13.351   12.649   13.351
 pw_transfer                       1645 12.4    0.081    0.105   12.774   13.038
 fft_wrap_pw1pw2                   1425 13.5    0.012    0.016   12.634   12.898
 cp_fm_cholesky_invert                7 10.6   12.826   12.840   12.826   12.840
 init_scf_run                         5  5.8    0.000    0.001   12.268   12.269
 scf_env_initial_rho_setup            5  6.8    0.001    0.003   12.268   12.269
 calculate_dm_sparse                110  9.5    0.000    0.001   11.775   11.966
 transfer_rs2pw                     445 10.6    0.007    0.008   11.346   11.848
 qs_ot_get_derivative_diag           18 12.0    0.000    0.001   11.135   11.204
 dbcsr_mm_accdrv_process         154766 15.8    6.214    6.392    9.963   11.201
 fft_wrap_pw1pw2_240                915 15.0    0.850    0.940   10.898   11.146
 qs_vxc_create                      110 10.4    0.004    0.037   10.885   10.943
 check_diag                          80 13.5    8.684    8.935   10.459   10.597
 sum_up_and_integrate                60 10.3    0.001    0.003   10.467   10.532
 integrate_v_rspace                  60 11.3    0.002    0.051   10.450   10.516
 fft3d_pb                           915 16.0    2.406    2.704    9.040    9.361
 make_m2s                          2890 13.2    0.078    0.085    7.748    8.356
 multiply_cannon_metrocomm1       69360 15.2    0.095    0.102    4.927    8.283
 make_images                       2890 14.2    0.242    0.262    7.643    8.244
 acc_transpose_blocks             69360 15.2    0.361    0.382    7.287    7.874
 make_full_single_inverse             7  9.6    0.001    0.021    7.801    7.833
 xc_rho_set_and_dset_create         110 12.4    0.076    0.098    7.554    7.812
 xc_vxc_pw_create                    60 11.3    0.039    0.052    7.322    7.382
 cp_dbcsr_sm_fm_multiply             15  9.3    0.001    0.001    7.325    7.340
 calculate_first_density_matrix       1  7.0    0.000    0.005    6.961    6.972
 cp_dbcsr_sm_fm_multiply_core        15 10.3    0.000    0.000    6.816    6.872
 xc_pw_derive                       510 13.4    0.006    0.007    6.555    6.624
 mp_alltoall_z22v                  2340 17.7    6.092    6.555    6.092    6.555
 potential_pw2rs                     60 12.3    0.002    0.003    6.426    6.498
 transfer_rs2pw_30                  110 11.6    1.264    1.324    5.519    5.759
 mp_sendrecv_dv                  168740 12.6    5.418    5.613    5.418    5.613
 -------------------------------------------------------------------------------
 ~ ~ ~ ~  DATA POINTS  ~ ~ ~ ~
PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=266.921000, yerr=0.000000
PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=563.600000, yerr=3.322650
 ~ ~ ~ ~ END DATA POINTS ~ ~ ~
 ~~~~~~ END RESULT ~~~~~~~~


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

CommitSHA: d8a4189bb71bd2b243de4999ff8a786f3563fdee
Summary: empty
Status: OK