[CP2K:8806] very long calculation time

Amin amin.jaf... at gmail.com
Mon Mar 13 11:57:14 CET 2017


Thank you very much for your swift reply.
I am replicating a calculation that has been done previously by VASP. at 
first I tried to calculate adsorption energy with 48 atoms in my supercell, 
but there was a major difference between my results and the previous one. 
Then I modified my structure to include more atoms. I'll try to apply your 
suggestions but I also attach my complete input file in case that it might 
help to give a better perspective. 
-Because of this point that calculation stopped after reaching the 
wall-time, I set the new input file to use the Restart wave-function. But 
I'm not sure that it's been done correctly! Sorry if my questions are so 
rudimentary! 
I sincerely appreciate your time and considerations.

&GLOBAL
  PROJECT  Chemisorption-newconf
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
  EXTENDED_FFT_LENGTHS
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep             
  &DFT
    WFN_RESTART_FILE_NAME Chemisorption-newconf-RESTART.wfn 
    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 RESTART
      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
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND 
    &KIND Ti
      ELEMENT Ti
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q12
    &END KIND
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
  &PRINT
&TOTAL_NUMBERS ON
&END TOTAL_NUMBERS
  &END PRINT
&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

On Monday, March 13, 2017 at 11:35:58 AM UTC+1, jgh wrote:
>
> Hi 
>
> is your 'long' simulation time caused by: 
>
> - slow convergence of geometry optimization 
> - slow convergence of SCF 
> - high CPU time per SCF cycle? 
>
> To improve CPU time per SCF I would suggest (guessing without 
> knowing your full input) 
> - use only MOLOPT-SR basis sets 
> - reduce EPS_DEFAULT to 1.e-10 
> - Preconditioner -> FULL_SINGLE_INVERSE 
>
> Do you really need LSD? 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Amin 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 03/13/2017 10:28AM 
> Subject: [CP2K:8806] very long calculation time 
>
> 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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