[Pw_forum] Error in routine pw_readfile: error opening xml data file

[Paolo Giannozzi]

On Mon, 2015-02-09 at 15:26 +0000, Juliana Morbec wrote:

> The calculation stopped by the batch queue system. 

I see. This case requires some cares. See section 4.6, "Restarting",
and in particular 4.6.1, "Signal trapping (experimental!)", of the
user guide (the one that comes with the distribution in PW/Doc/, not
the on-line one that should have been updated but wasn't). What to do
exactly depends upon your specific queuing system. In any case, you 
should instruct your batch queue to leave enough time to the code
before killing it, so that it can save to file the data needed for
restarting. Note that the code does not stop exactly at T=T_max: it 
has to hit one of the checks on elapsed time. This is true also if 
you set "max_seconds" (a simple alternative to signal trapping)

Paolo

> 
> 
> Juliana
> 
> 
> 
> On Sun Feb 08 2015 at 12:58:45 AM Paolo Giannozzi
> <paolo.giannozzi at uniud.it> wrote:
>         On Wed, 2015-02-04 at 20:52 +0000, Juliana Morbec wrote:
>         > It was stopped for CPU time limit.
>         
>         stopped with "max_seconds" or stopped by the batch queue
>         system?
>         
>         Paolo
>         >
>         > Dr. Juliana M. Morbec
>         > Postdoctoral Researcher
>         > Institute for Molecular Engineering, The University of
>         Chicago
>         >
>         > On Wed Feb 04 2015 at 2:49:54 PM Paolo Giannozzi
>         > <paolo.giannozzi at uniud.it> wrote:
>         >         How was the calculation you restart from obtained?
>         >         Normal end with no convergence, stopped for cpu time
>         >         limit, stopped by user with EXIT file?
>         >
>         >         P.
>         >
>         >         On Wed, 2015-02-04 at 17:14 +0000, Juliana Morbec
>         wrote:
>         >         > Dear All.
>         >         >
>         >         >
>         >         > I am trying to perform vc-relax calculations (with
>         version
>         >         5.1.1), but
>         >         > when I try to restart the calculations I got the
>         following
>         >         error
>         >         > message:
>         >         >
>         >         >
>         >         >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         >         >      Error in routine pw_readfile (1):
>         >         >      error opening xml data file
>         >         >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         >         >
>         >         >
>         >         > I have tried this calculation in two different
>         machines and
>         >         got the
>         >         > same error. I am sending here my input and output
>         files.
>         >         >
>         >         >
>         >         > Could someone help me with this problem, please?
>         >         >
>         >         >
>         >         > Thank you,
>         >         >
>         >         >
>         >         > Dr. Juliana M. Morbec
>         >         > Postdoctoral Researcher
>         >         > Institute for Molecular Engineering, The
>         University of
>         >         Chicago
>         >         >
>         >         >
>         >         >
>         >         >
>         >         >
>         >         >
>         >         >
>         >         >
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>         >
>         >
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>         

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222