How to accelerate the calculation of pdos ?

Tianshu Jiang in Beijing jts2t... at gmail.com
Wed Sep 12 04:41:07 CEST 2018


Hi everyone in cp2k community,

I am using cp2k to calculate the pdos of graphene, but the time spent to 
completing the calculation when I use 1 core and 12 cores is the same.
The version I compile is Linux-x86-64-gfortran, and I use cp2k.psmp to 
finish the job. 
But from the *.out file I get that in both situation (1 core and 12 cores), 
the job finished after half an hour from beginning.
My question is how can I accelerate the calculation using parallel 
computing ?

The following is my inputfile. Thanks for your reply !
&GLOBAL
  PROJECT trilayerABCIso
  RUN_TYPE ENERGY 
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL

    &POISSON
      PERIODIC XYZ 
    &END POISSON
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300 

      # The following settings help with convergence:
      ADDED_MOS 100 
      CHOLESKY INVERSE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300 
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
        EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.2 
        BETA 1.5
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &PDOS
        # print all projected DOS available:
        NLUMO -1
        # split the density by quantum number:
        COMPONENTS
      &END
      &E_DENSITY_CUBE ON
          STRIDE 1 1 1
      &END E_DENSITY_CUBE
    &END PRINT
  &END DFT

  &SUBSYS
    &CELL
      # create a hexagonal unit cell:
      ABC  [angstrom] 2.4612 2.4612 26.72
      ALPHA_BETA_GAMMA 90. 90. 60.
      SYMMETRY HEXAGONAL
      PERIODIC XYZ
      # and replicate this cell (see text):
      MULTIPLE_UNIT_CELL 6 6 1
    &END CELL
    &TOPOLOGY
      # also replicate the topology (see text):
      MULTIPLE_UNIT_CELL 6 6 1
    &END TOPOLOGY
    &COORD
      SCALED
      # ABC stacked
      C 1./3  1./3  0.
      C 0.    3./3  0.
      C 1./3  1./3  1./8
      C 2./3  2./3  1./8
      C 2./3  2./3  2./8
      C 3./3  0.    2./8
    &END
    &KIND C
      ELEMENT C
      BASIS_SET TZVP-MOLOPT-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS

&END FORCE_EVAL






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