[CP2K:2505] Re: Error while running a simple MD calculation

Laino Teodoro teodor... at gmail.com
Fri Jan 15 07:21:44 CET 2010


Nagesh,

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

No you did NOT fix all of them! (see attached pic: and this is just  
one.. can tell you there are more than 1.).

> Could you please let me know how to proceed ??

Oh yessss.... Just to avoid additional silly questions: I would  
recommend you to check
also (with care) the number of bonds/angles/phi declared and the ones  
really specified..

Creating PSFs by hand is feasible but in your case I would recommend  
you to use some tool that creates PSF: looks like you're definitely  
not familiar with this format and the risk is that you may only  
create garbage.

Teo

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On 15 Jan 2010, at 00:34, nagesh wrote:

> 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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