Error while running a simple MD calculation

nagesh nageshid... at gmail.com
Fri Jan 15 00:34:04 CET 2010


Dear Teo,

Thank you for pointing out the tabs in the psf.

I fixed all the tabs which are there in bonds, angles and dihedrals
and still i am getting the same error as reported above.

I am attaching the new psf in the files section.

Could you please let me know how to proceed ??

Nagesh

On Jan 13, 6:51 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Dear Nagesh,
>
> On 14 Jan 2010, at 00:27, nagesh wrote:
>
>
>
> > Hello everyone,
>
> > I am trying to run a simple MD calculation on a nafion chain in
> > presence of water and hydronium ions. The forcefield parameters are
> > included directly in the input file itself. The psf file was generated
> > by following the sample psf's in CP2K.
>
> > Now, I am getting an error which is read  as " forrtl: severe (64):
> > input conversion error, unit -5, file Internal Formatted Read".
>
> > Please find all related files including the error file for the
> > simulation in " nafch3.rar" and let me know if you need anything else.
>
> Please next time provide tar or zip archive, which are formats more  
> spread than rar.
>
>
>
> > The job was run serially and I am using CP2K version 2.0.1, compiled
> > on Linux-x86-64 architecture.
>
> > Any help is really appreciated.
>
> Your psf file contains tabs (see attached picture). This is wrong  
> because the format of the PSF is quite strict:
> you need a certain format for integer and white spaces must be white  
> spaces.
>
> Please correct your psf!
> Teo
>
>  file.psf.jpg
> 185KViewDownload
>
>
>
>
>
>
>
> > Nagesh
> > --  
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