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

[Majewski,Allen R]

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<mailto:pw_forum-request at pwscf.org>" <pw_forum-request at pwscf.org<mailto:pw_forum-request at pwscf.org>> wrote:

Re: Saving wfcs at intermediate MD steps (was: no    subject)
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