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 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
