How to accelerate the calculation of pdos ?

[Matthias Krack]

Hi Tianshu Jiang

without providing the CP2K output files of your 1-core and 12-cores runs, 
it is quite unlikely that you will get any reasonable hint from someone in 
this forum.

Matthias

On Wednesday, 12 September 2018 04:41:07 UTC+2, Tianshu Jiang in Beijing 
wrote:
>
> 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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