How to accelerate the calculation of pdos ?

[Tianshu Jiang in Beijing]

Hi Krack, thanks for your reply.
In the attachment, bilayerIso.out is the file output by 1 core and 
bilayerIsoPara.out is the file output by 12cores. 
I have no idea where the problem is. 

在 2018年9月12日星期三 UTC+8下午7:58:50，Matthias Krack写道：
>
> 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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