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 >
