[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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