[Pw_forum] IBM JS20 pw tests problems

Paolo Giannozzi giannozz at democritos.it
Fri Nov 21 11:15:52 CET 2008

Lazaro Calderin wrote:

> I am getting some large discrepancies and errors when executing pw
> tests on a couple of ibms clusters. 

no, you are getting many small discrepancies (none of which seems to
me serious) and two errors, namely:

> - berry tests ask to increase ecutrho
> - paw-atom_l=2 blows up with a segmentation fault

that deserve to be investigated. It is hard to say more without at
least the output files (berry.out and paw-atom_l=2.out), though,
or even better, some more precise pointer to what went wrong.
Q-E sort of works on recent Linux IBM machines with xlf compiler,
but it is of course much less tested than on PC-class machines.
By the way: if you run on the MareNostrum Barcelona supercomputer,
use "./configure ARCH=ppc64-mn"

Paolo Giannozzi, Democritos and University of Udine, Italy

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