On Mon, 2014-05-26 at 12:00 +0200, pascal boulet wrote: > I have to run calculations on a rather big system: 35.9x35.9x71.8 bohr, > 384 atoms, 1280 bands and few k-points (at most 6). I would like to > parallelize the calculations on the bands
unless you are using hybrid functionals, there isn't a real advantage in "band" parallelization for pw.x. > but I am not familiar with this. I have up to 50x12=600 procs at disposal. > I envisage to use 144 procs and the following options for pw.x: > -bands 12 -ntg 12 -ndiag 64 > Would you say these are more or less adequate parameters ? I would say no: too few processors for plane wave parallelization. Paolo > Thank you for your help, > Pascal > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
