[Pw_forum] About restarting ph.x calculation

William Parker wparker at anl.gov
Tue Oct 16 20:52:42 CEST 2012

Hi James,

I didn't see anyone reply to your questions yet so I thought I'd take a shot.

To put _ph0 in a different place than (prefix).save would require a little coding.  As you noticed, outdir is where the input, output and temporary files all reside.  

If your _ph0/(prefix).phsave/ folder contains all of the data-file.(qpt #).(irr #).xml files, then recover=.true. should spit out all of dynamical matrix files properly.   Reputedly, if you run with nimage > 1, ph.x should find these files in all of _ph(image #)/(prefix).phsave/ directories.  This does not work for me in 5.0.1 and earlier versions--I must manually (in my script) copy the files to the _ph0/(prefix).phsave/ directory before running with recover=.true., otherwise ph.x starts re-calculating all of the representations not in _ph0/(prefix).phsave/

Only the run with the first representation at Gamma does the electric fields calculation.  

Check out the "ADDITIONAL INFORMATION" section at the end of PHonon/Doc/INPUT_PW.txt for additional information.


On Oct 12, 2012, at 3:38 PM, James Mao wrote:

> Hi everyone,
> 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 generates 
> huge scratch files, and of course takes quite a long time. Calculations definitely 
> 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 "prefix.save"? 
> 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 if possible 
> 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 _ph0\prefix.phsave folder?)
> 3) Can I calculate several representations at same time by submitting several calculations 
> at same time (assigning differet start_irr and last_irr)? I noticed before calculating 
> 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.
> Best Regards,
> James Mao
> -------------------
> Postdoc, Department of Chemistry, University of Pittsburgh
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  William D. Parker              phone: +1 (630) 252-3388
  Argonne Scholar
  Argonne Leadership Computing Facility
  Building 240, Office 1-D.26
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439

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