[CP2K:8808] very long calculation time
Amin
amin.jaf... at gmail.com
Tue Mar 14 13:36:17 UTC 2017
I couldn't be able to attach the output file here.
I need LSD, because the calculation done by VASP was spin polarized.
Here is the information about the last step of optimization- after that
calculations reached wall-time and stopped:
-------- Informations at step = 18 ------------
Optimization Method = BFGS
Total Energy = -5827.0471607579
Real energy change = 0.0858127047
Predicted change in energy = -14.5174588205
Scaling factor = 0.0077495614
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = NO
Used time = 93.234
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0495642754
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.1337540443
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0130474061
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
----------------------------------- OT
---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap :
0.08000000
eps_taylor : 0.10000E-15 max_taylor :
4
----------------------------------- OT
---------------------------------------
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 8.8 0.00180844 -5825.0697567570
-5.83E+03
On Monday, March 13, 2017 at 12:11:02 PM UTC+1, jgh wrote:
>
> Hi
>
> you still didn't answer my question:
>
> is your 'long' simulation time caused by:
>
> - slow convergence of geometry optimization
> ==> Numbers please.
> - slow convergence of SCF
> ==> How many iterations? Did it converge at all?
> - high CPU time per SCF cycle?
> ==> Give us some numbers. It is impossible to say something
> without having any information.
>
> Do you really need LSD?
>
> regards
>
> --------------------------------------------------------------
> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
> From: Amin
> Sent by: cp... at googlegroups.com
> Date: 03/13/2017 12:07PM
> Subject: Re: [CP2K:8808] very long calculation time
>
> To add up some thing: I think that is because of the slow convergence of
> the SCF.The interesting point is that with 48 atoms in my supercell, SCF
> converged in less than one hour! but now with 192 atoms, it takes more than
> a week (even more!, because it hasn't converged yet!)
>
> On Monday, March 13, 2017 at 11:57:14 AM UTC+1, Amin wrote: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
>
> Winterthurerstrasse 190
>
> CH-8057 Zürich, Switzerland
>
> ---------------------------------------------------------------
>
>
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
>
> From: Amin
>
> Sent by: cp... at googlegroups.com
>
> 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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