[Pw_forum] About restarting ph.x calculation
xjamesmao at gmail.com
Fri Oct 12 22:38:28 CEST 2012
I need some help for restarting ph.x calculations. I searched archives and
read most posts about it, but still not sure about several things.
Basically I need calculate IR and Raman for a pretty big crystal cell. It
huge scratch files, and of course takes quite a long time. Calculations
will be terminated from time to time due to my limited run time on cluster.
So my question:
1) Is there any way to assign folder "_ph0" to a different disk from
I think "prefix.save" from relax calculation is for ph.x to read, and ph.x
will not write
anything into it, right? "_ph0" is where huge scratch data will be kept and
I would like to assign it to local disk on cluster, while keeping
"prefix.save" on host.
I think "outdir" will assign both to a same location.
2) To restart a ph.x calculation (recover=.true.), which data are necessary?
(do I need
prefix.save folder? do I need all files under _ph0 folder or just
3) Can I calculate several representations at same time by submitting
at same time (assigning differet start_irr and last_irr)? I noticed before
representations, electric fields calculation is done first. If I split the
job, will each job
repeat same electric fields calculation? Any way to skip it if I already
have it done once?
Thanks first for any help!
btw: is our archives website still working well? It seems recently some
posts I received in
email cannot be found in the website.
Postdoc, Department of Chemistry, University of Pittsburgh
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