[Pw_forum] NEB calculation - Problem

[Andre Martinotto]

Dear Stefano,

Thanks for your answer.

I'm not absolutely sure what it is. I did some tests that led me to this
conclusion.

Initially I have started the NEB method without using the image
parallelization level and the PWscf seems to be running correctly. Below the
command line I'm using:

mpirun -n $NSLOTS  /home/u/almartin/intel/espresso-4.1.2/bin/pw.x <
/home/u/almartin/cosb3/neb/cosb3_neb.in

But when I run with two images I got the following error:

forrtl: severe (67): input statement requires too much data, unit 16, file
/dados/almartin/neb/neb.igk6

The command line I'm using is:

mpirun -n $NSLOTS  /home/u/almartin/intel/espresso-4.1.2/bin/pw.x -nimage 2
< /home/u/almartin/cosb3/neb/cosb3_neb.in

The "/dados/almartin/neb/" is a shared file system directory. I'm using an
infrastructure in which I can not use a local directory as output or
temporary directory.

I did some searching the Web and found that this error occurs due to
overwritten files.

Best regards,
Andre Martinotto
Email: almartinotto at gmail.com
Computing Department
Universidade de Caxias do Sul
Caxias do Sul - RS, Brazil

On Mon, Aug 9, 2010 at 12:09 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

> Dear Andre Martinotto
>   I don't think this should be the case....why do you think it could be
> that ?
>   Even if this were happening (which I think shouldn't) the .igk file
> of each image should be the same so your problem is something else. Are
> you sure you are not running two instances of the same job concurrently
> ? or two different jobs using the same outdir ... ?
>   Stefano de Gironcoli - SISSA and DEMOCRITOS
>
> Andre Martinotto wrote:
> > Dear all,
> >
> > I try to run NEB calculation, but I am having a problem trying to use the
> > image parallelization level.
> > I have the outdir and wfcdir directories on a shared file system e I
> think
> > that the images are overwriting the .igk of the other images. How could
> > solve this problem?
> >
> > Thank you very much.
> >
> > Andre
> > Email: almartinotto at gmail.com
> > Computing Department
> > Universidade de Caxias do Sul
> > Caxias do Sul - RS, Brazil
> >
> >
> > ------------------------------------------------------------------------
> >
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