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

[Axel Kohlmeyer]

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
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