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 [email protected] On Nov 5, 2016, at 07:01, "[email protected]<mailto:[email protected]>" <[email protected]<mailto:[email protected]>> wrote: Re: Saving wfcs at intermediate MD steps (was: no subject)
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