On Mon, Sep 21, 2015 at 3:52 PM, Mostafa Youssef <[email protected]> wrote:
I'm a bit surprised because the time report of the same system without > electric field and with a denser Kpoint grid (2x2x2) looks like: > > init_run : 38.32s CPU 39.48s WALL ( 1 calls) > electrons : 9042.53s CPU 9168.56s WALL ( 8 calls) > update_pot : 4.99s CPU 6.13s WALL ( 7 calls) > forces : 873.59s CPU 949.08s WALL ( 8 calls) > stress : 3211.03s CPU 3260.70s WALL ( 8 calls) > with Hubbard U? this looks to me a more reasonable performance. I know nothing about electric fields, other that it is hard to converge more often than not. If you send me the output files of the two cases you mentioned, I'll try to figure out if there is something wrong Paolo > Here the forces is just a tiny fraction of the electrons time. > > > Regards, > Mostafa > MIT > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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
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