Hello,
I am curious to know if there is a way to continue jobs that have not completed an ionic step. I am running jobs that (in my testing) may take longer than 48 hours to complete an ionic step on a cluster which limits jobs to 48 hours.
Thank you,
-Henry
Continuing Jobs which haven't completed an ionic step?
Moderators: Global Moderator, Moderator
-
phyc.vasp
- Newbie
- Posts: 1
- Joined: Fri Jul 30, 2021 4:12 pm
-
ferenc_karsai
- Global Moderator
- Posts: 460
- Joined: Mon Nov 04, 2019 12:44 pm
Re: Continuing Jobs which haven't completed an ionic step?
Yes you can copy the CONTCAR file to POSCAR. The CONTCAR file is written out at the end of every ionic step.
-
alex
- Hero Member
- Posts: 586
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
Re: Continuing Jobs which haven't completed an ionic step?
Hello Henry,
you can limit the number of SCF cycles to sth. which finishes in time and let write CHG* and WAVECAR by setting the appropriate flags in INCAR.
Then you limit NSW = 1 (to avoid waste of CPU time) and all will be written after n SCF cycles. After that just start all over and VASP will read WAVECAR and CHG* from the directory and restarts with that as initial guess. So you save CPU time.
Cheers,
alex
you can limit the number of SCF cycles to sth. which finishes in time and let write CHG* and WAVECAR by setting the appropriate flags in INCAR.
Then you limit NSW = 1 (to avoid waste of CPU time) and all will be written after n SCF cycles. After that just start all over and VASP will read WAVECAR and CHG* from the directory and restarts with that as initial guess. So you save CPU time.
Cheers,
alex