[Pw_forum] pwscf restart problem

[manchugh at iitk.ac.in]

Thank you Paolo Giannozzi for your help.
Can you please clarify the steps I am supposed to follow.
In the initial input file, I have to define "max_seconds" and let it run.
When it stops, I have to make a copy of that input file with some another
name and change restart_mode from "from_scratch" to "restart" and run this
next input file?

The next thing I want to know how to create "prefix.exit" file ? Is there
some means to create "prefix.exit" file in the input file?

Thank you again
Manjusha
Research Scholar
Department of Chemistry
Indian Institute of Technology,Kanpur
U.P., India 208016


> There shouldn't be any problem in restarting twice on N times
> the same calculation, but since restart is tricky and it doesn't
> always succeeds, the more times you restart, the more times you
> risk a failure. Note that restart in 5.1 version and following
> works in a different way: you have to perform a clean stop of
> the running code, with "max_seconds" or creating a *.EXIT file,
> in order to be able to restart.
>
> P.
>
> On Tue, 2014-06-03 at 17:03 +0530, manchugh at iitk.ac.in wrote:
>> Dear QE users
>>
>> I am running a relax calculation for 5x5 unit cell. Due to less number
>> of
>> available processors, I had to restart the calculation twice after the
>> walltime exceeds the limit. For the first time, I made copy of my first
>> input file with some another name and changed the restart_mode from
>> "from_scratch" to "restart". It worked perfectly.
>> For the second time also, I made copy of my second input file with some
>> another name and ran it. But for the second restart, calculation has
>> been
>> stopped at iteration 1. Is it wrong to do restart the calculation twice.
>>
>> Thanks for any help
>> Regards
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>