[CPMD-list] PROGRAM STOPS IN SUBROUTINE READ | END OF FILE

[Ari P Seitsonen]

Dear Chang Y Won,

   Adding to Axel's answer: Not only shoud your atoms be heavy for that, 
but the cut-off energy of 70 Ry will probably limit you also, unless you 
have a mega-large HOMO-LUMO/band gap.

   66 Bohr for the unit cell, a huge system as well apparently! That might 
explain (due to memory limitations) why you still can afford "MEMORY BIG" 
but no "REAL SPACE WFN KEEP".

     Good luck!,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Mon, 23 Apr 2007, Axel Kohlmeyer wrote:

> On Mon, 23 Apr 2007, Chang Y. Won  wrote:
>
> CW> Dear CPMD,
> CW>
>
> CW> I'm trying to run molecular dynamics (CP-MD) after wave function
> CW> optimization. Whenever I tried it, I always get the same massage
> CW> after 26.80 SECONDS of INITIALIZATION TIME:
> CW>
> CW> ***      MDPT| SIZE OF THE PROGRAM IS  164796/ 950308 kBYTES ***
> CW>
> CW>                                                                                                                               PROGRAM STOPS IN SUBROUTINE READ_N| END OF FILE [PROC=   0]
> CW>
> CW>
> CW> Could anyone help me ?
> CW> Thank you very much in advance.
>
> most likely your restart file is damaged
> or was written incompletely or written on
> a different, incompatible platform.
>
> cheers,
>    axel.
>
> CW> Following is my input file.
> CW>
> CW>
> CW> &CPMD
> CW>   MOLECULAR DYNAMICS
> CW>   RESTART WAVEFUNCTION COORDINATES LATEST
> CW>   TRAJECTORY XYZ
> CW>   TEMPCONTROL IONS
> CW>   300 50
> CW>   TIMESTEP
> CW>   8.0
> CW>   EMASS
> CW>   890.0
>
> hmmmmm.
> timestep 8.0 , emass 890.0
>
> i hope your atoms are heavy
> enough for that.
>
> CW>   MAXSTEP
> CW>   5000
> CW>   MEMORY BIG
> CW> &END
> CW>
> CW> &DFT
> CW>   FUNCTIONAL BLYP
> CW> &END
> CW>
> CW> &SYSTEM
> CW>   SYMMETRY
> CW>   1
> CW>   CELL
> CW>   66.0000  1.0  1.0  0  0  0
> CW>   CUTOFF
> CW>   70.0
> CW> &END
> CW>
> CW> &BASIS
> CW>   PSEUDO AO 2
> CW>   0 1
> CW> &END
> CW>
> CW>
> CW> &ATOMS
> CW> *O_MT_BLYP.psp  KLEINMAN-BYLANDER
> CW>    LMAX=P
> CW>    15
> CW>    .............
> CW> &END
> CW>
> CW>
> CW> Best,
> CW>
> CW> Chang Yeon Won
> CW> -------------------------------------------------------------------------
> CW> Grad. Res. Asst. (Ph.D Candidate)
> CW> Computational MEMS/Nano Lab
> CW> 3213 Beckman Institute
> CW> University of Illinois at Urbana-Champaign
> CW> 405 N. Mathews Avenue
> CW> Urbana, IL 61801                            Office (217)244-1964
> CW> -------------------------------------------------------------------------
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> CW>
>
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
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