zq wu wrote: > Dear pwscf users, > > I need to do phonon calculation for large system (several hundreds atoms > per cell). Since i can use lots of processors, I plan to submit many > jobs, each of which will calculate 1 phonon mode. But i do not know > whether it is available to get final dynamic matrix from these separate > runs and how to do it. Can any one help me? > > Currently, phonon modes are calculated one by one in sequence in phonon > calculation. Can we do some parallelization here? Can we divide the > processors into several groups and let each group take care of one or > more modes in a way similar to K-points parallelization? I think that > the parallel efficeincy for modes parallelization should also be close > to K-points parallelization since the phonon modes calculation is > independent of each other. The modes parallelization should be very > useful for system with large numbers of atoms. Does anyone have the > idea how hard it is to do the modes parallelization?
If I correctly understood, i think that this kind of parallelization has already been exploited in the latest versions of CVS, in order to use ph.x on the GRID. I don't know if all the related problems have been fixed at this stage (have they, Paolo?), but you can try to download the CVS and use the keywords start_q, last_q, start_irr, last_irr (see INPUT_PH) to split your job in many independent jobs. Sorry, I don't know the details, but at least now you're aware that there is this possibility available (though not extensively tested, I think, so use _with_ _care_ and help debugging, please). HTH GS > > Thanks > > Zhongqing > > CACS University of Southern California > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
