[Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

[Paolo Giannozzi]

It should work, although I think that it is simpler to do the same inside
the code. Note that closing and re-opening files at each step implies a lot
of I/O

Paolo

On Sat, Nov 5, 2016 at 3:37 PM, Majewski,Allen R <almno10 at ufl.edu> wrote:

> Understood, thanks.
>
> I thought about it more last night. What if I wrote a script to do this
> sequentially on-the-fly, by stepping md forward by 1, and stopping to run
> other jobs... for example (pseudocode)
>
> while True:
>   do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix")
>   do _something _else(prefix="my_prefix")
>
> Details aside, does that seem reasonable?
>
> Allen Majewski
> ------------------
> Department of Physics
> University of Florida, NPB B164
> majewski at phys.ufl.edu
>
> On Nov 5, 2016, at 07:01, "pw_forum-request at pwscf.org" <
> pw_forum-request at pwscf.org> wrote:
>
> Re: Saving wfcs at intermediate MD steps (was: no    subject)
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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