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. --William 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ********************************************************* 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 U.S.A. *********************************************************
