Dear all, I have a question concerning the restart possibilities with image parallelization in a phonon calculation. I have the problem that for some of the images the calculation did not converge. I know that I can achieve convergence by reducing the mixing since I encountered the problem before for exactly the same system. Yet, now, as some of the images are finished with their task (or close to), I have only the possibility of either using only one image copying the dynmat.$iq.$ir.xml files to the _ph0/*.phsave/ directory, or to restart using the same number of images and live with the fact that some images will do nothing... Or is there a third possibility I don't know? Wouldn't it be better to first check what has already been done and then distributing the work among the images? Or is this too hard to code? (I haven't looked at this part of the code yet)
OK, I think I could also use some kind of GRID parallelization and create some input files by hand, setting the start_irr, start_q, and so on, but this is rather tedious since I have a big system and a q-point grid... So, again the (maybe stupid) question: Is there another possibility? Regards Thomas -- Dr. rer. nat. Thomas Brumme Max Planck Institute for the Structure and Dynamics of Matter Luruper Chaussee 149 22761 Hamburg Tel: +49 (0)40 8998 6557 email: thomas.bru...@mpsd.mpg.de _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum