[Pw_forum] set_irr_sym_new error in ph.x

Ye Luo xw111luoye at gmail.com
Mon May 9 11:34:30 CEST 2016

Hi Paolo,

Thanks for your prompt reply.
I went back to check the code path again.
I was only using -D__LINUX_ESSL never -D__ESSL.
So I made a mistake (sorry for the confusion) in my previous analysis.
Actually, cdiagh_lapack seems causing problems.
Now I set
#if defined (__ESSL) || defined (__LINUX_ESSL)
to take the cdiagh_aix and it works well.


Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-05-09 1:16 GMT-05:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> Hi
> 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
> nonexistent.
> 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
> only.
> 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
> --
> 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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