<div dir="ltr">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<div class="gmail-yj6qo gmail-ajU"><div tabindex="0" class="gmail-ajR" id="gmail-:2ab"><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif" class="gmail-ajT"><br></div><div tabindex="0" class="gmail-ajR" id="gmail-:2ab">Paolo<br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 5, 2016 at 3:37 PM, Majewski,Allen R <span dir="ltr"><<a href="mailto:almno10@ufl.edu" target="_blank">almno10@ufl.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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<div>Understood, thanks.</div>
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<div id="m_5042441224417398961AppleMailSignature">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)</div>
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<div id="m_5042441224417398961AppleMailSignature">while True:</div>
<div id="m_5042441224417398961AppleMailSignature">  do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix") </div>
<div id="m_5042441224417398961AppleMailSignature">  do _something _else(prefix="my_prefix") </div>
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<div id="m_5042441224417398961AppleMailSignature">Details aside, does that seem reasonable?</div>
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<div><span style="background-color:rgba(255,255,255,0)">Allen Majewski</span></div>
<div><span style="background-color:rgba(255,255,255,0)">------------------</span></div>
<div><span style="background-color:rgba(255,255,255,0)">Department of Physics          </span></div>
<div><span style="background-color:rgba(255,255,255,0)">University of Florida, NPB B164                          </span></div>
<div><a style="background-color:rgba(255,255,255,0)">majewski@phys.ufl.edu</a></div>
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On Nov 5, 2016, at 07:01, "<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>" <<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>> wrote:<br>
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<div>Re: Saving wfcs at intermediate MD steps (was: no    subject)</div>
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