very long calculation time

Amin amin.jaf... at gmail.com
Mon Mar 13 09:28:21 UTC 2017


Hi all,
I am trying to calculate the adsorption energy of co2 on Tio2 surface (with 
192 atoms in my supercell). but the problem is that it takes too long time 
to be calculated. I'm using 80 processors (2.8 GHz - each) but as I set the 
wall time for 7 days, it reached that wall time and calculations stopped. I 
have done similar calculations for fewer atoms (48,98) in super cell but in 
those cases (even with fewer CPUs) it takes at most 1 day to calculate 
everything. 
Because I'm a beginner in CP2K, I don't have any idea weather this amount 
of time for calculation is reasonable. I have attached critical parts of my 
input file. I will be grateful if someone gives a comment regarding my 
question.
- Any suggestion for decreasing the calculation time with the same number 
of atoms is warmly appreciated.. :)

&GLOBAL
  PROJECT  Ch
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
  EXTENDED_FFT_LENGTHS
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep     
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    LSD
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
CUTOFF 800
REL_CUTOFF 60
    &END MGRID
    &QS
METHOD GPW
EPS_DEFAULT 1.0E-12
    &END QS
    &POISSON
PERIODIC XYZ
    &END POISSON
    &SCF                      
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 100
      &OT
PRECONDITIONER FULL_ALL
MINIMIZER CG
      &END OT
      &OUTER_SCF
MAX_SCF 20
EPS_SCF 1.0E-6
      &END OUTER_SCF
    &END SCF
    &XC            
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM .FALSE.
PARAMETER_FILE_NAME dftd3.dat
R_CUTOFF 15.0
&END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      ABC 15.138 15.138 30.0000
      PERIODIC XYZ 
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME  ./Anatase001-192.xyz
    &END

&END FORCE_EVAL
&MOTION
&GEO_OPT
 OPTIMIZER BFGS
 MAX_FORCE 4.50000000E-004
&END
&CONSTRAINT
 &FIXED_ATOMS
LIST 0..95
 &END FIXED_ATOMS
&END CONSTRAINT
&END MOTION

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