[Pw_forum] set_irr_sym_new error in ph.x

Paolo Giannozzi p.giannozzi at gmail.com
Mon May 9 08:16:23 CEST 2016


as far as I now, you should NOT use "-D__ESSL" on BGQ machines, but
"-D__LINUX_ESSL". Also please not that irreps are build using a stochastic
algorithms so their phases are quite unpredictable. Anyway: if it works for
you, it's fine: the performance penalty should be negligible, or even

PS: I send an email a few weeks ago and got no reply. I hope someone can
> also answer these questions [...]
2) Any ways to reduce the phonon disk I/O to 'none' similar to pw.x?
> Reduce_io seems help very little during the calculation.

it actually does very little because it works for the self-consistent part
Unfortunately, reducing I/O in the phonon code (a problem that must  be
addressed sooner or later, sooner better than later) requires a serious
investment in terms of time and effort.


Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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