On Mon, Aug 25, 2014, Huang wrote:
>
> The compiler was gcc (Debian 4.9.1-4) 4.9.1.
>
> The problem could be associated with the compiler. These days, I use
> gcc 4.8, and almost everything is OK. The exception is:
> ===================================================================
> possible FAILURE: check mdout.pbsa_decres.dif
> /home/qshuang/.local/amber14/test/sander_pbsa_decres
> 1320c1320
> < Total surface charge -5.9357
> > Total surface charge -5.9270
> 1321c1321
> < Reaction field energy -2007.5763
> > Reaction field energy -1609.3322
Thanks for the report. I've filed it in bugzilla, and we'll try to get better
test coverage for the 4.8 and 4.9 versions of gcc.
....regards...dac
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Received on Mon Aug 25 2014 - 18:30:02 PDT
