FIST bug?

Noam Bernstein no... at bollweevil.gdbg.org
Tue Apr 19 15:37:33 CEST 2011


We were playing around with the regtests, specifically
   cp2k/tests/QMMM/QS/regtest-3/water_3_dist.inp
On the latest version (cvs update today 19 April), no patches, I get
different results running on n_proc=2..8 and n_proc=16.  The
difference seems to happen when RS_GRID goes from fully replicated
to distributed.  I've attached the input files and two sample output
files (I changed from QMMM to FIST).  The first output quantity difference
is on the
    ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
energies are off by 8 mRy.  Can someone replicate this issue (I suppose
I could have compiler or MPI issues, although we think we see this error
on several somewhat different Linux platforms)?  If so, any ideas
as to the source of the problem?

     thanks,
     Noam
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