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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180911/f3fc8020/attachment.html>
More information about the CP2K-user
mailing list