[CP2K:2503] Error while running a simple MD calculation

Laino Teodoro teodor... at gmail.com
Thu Jan 14 03:51:23 CET 2010


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

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