Continuing Jobs which haven't completed an ionic step?

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phyc.vasp
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Continuing Jobs which haven't completed an ionic step?

#1 Post by phyc.vasp » Fri Sep 03, 2021 11:56 pm

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

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Re: Continuing Jobs which haven't completed an ionic step?

#2 Post by ferenc_karsai » Mon Sep 06, 2021 7:16 am

Yes you can copy the CONTCAR file to POSCAR. The CONTCAR file is written out at the end of every ionic step.

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Re: Continuing Jobs which haven't completed an ionic step?

#3 Post by alex » Mon Sep 06, 2021 8:23 am

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

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