On Mon, Dec 07, 2009 at 05:51:37PM -0500, Jason Swails wrote:
> 3. Linux, gcc 4.3.3 gfortran 4.3.3, goto
> 4. Mac OS X 10.6.2, gcc 4.2.1 gfortran 4.5.0, goto
> (I do not have intel compilers for the Mac, so I did not run those tests).
> I tested ptraj.MPI on the first two using MPICH2-1.1.0
> 3 showed the same variations as 1 and 2, but failed dbf_1.polyALA force and
> dbf_1.polyAT force. I removed the "rm" statements in the respective run
> scripts and 'diff -y' the resulting file with the save. The first chunk,
> Atomic qE Forces, were exactly the same, but Atomic DB Forces were all
> considerably different on many occasions (well more than 10% difference in
> some occasions).
Yes, we are aware of this regression. Hopefully I should be able to put it
on the bugzilla within one day or two.
> 4. showed the same variations in antechamber as the first two, but failed
> much worse in the pbsa_frc section.
This is very new to me, so far I am happy with gfortran 4.5 on snow leopard.
(See the later part of
http://ambermd.org/pmwiki/index.php/Main/Amber11onMac )
Could you tell me more about your (4) system?
Best,
--
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
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Received on Mon Dec 07 2009 - 16:00:02 PST
