[Pw_forum] pwscf restart problem

[Paolo Giannozzi]

On Wed, 2014-06-04 at 10:32 +0530, manchugh at iitk.ac.in wrote:

> Thank you Paolo Giannozzi for your help.
> Can you please clarify the steps I am supposed to follow.

for the latest version, see the documentation for 'restart_mode'
variable.

> 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 

you have just to change the value of 'restart_mode' variable

> 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 ?

touch "file name"

> Is there some means to create "prefix.exit" file in the input file?

no, this does not make sense. 

P.

> 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
> >
> >
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> 
> 
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