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 <almn...@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 > majew...@phys.ufl.edu > > On Nov 5, 2016, at 07:01, "pw_forum-requ...@pwscf.org" < > pw_forum-requ...@pwscf.org> wrote: > > Re: Saving wfcs at intermediate MD steps (was: no subject) > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
