Hi Kevin,
I have tried the test cases on NCSA Teragrid cluster (IA64 cluster) and
the test cases for remd (rem_gb_2rep and 4rep and rem_wat) have passes
without any problems. I have compiled amber9 with default options
(configure -mpich ifort_ia64) (ifort 8.1 and mpich-gm). I don't think
what you are experiencing is related to the architecture. Did you try
other tests? Do they pass?
I hope this helps,
Asim
Glass, Kevin A wrote:
> I've installed AMBER 9 on an IA 64 cluster using ifort and mpich. The
> compilation went smoothly, however several tests, notably the rem_?gb
> series produced inconsistent results. For example, the rem_gb_2rep test
> produced Eptot = -2.28 for exchange 5, rep 2 but the comparison value
> was -0.95.
>
> Has anybody experienced this problem? Any advice?
>
> Kevin
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
--
Asim Okur
Stony Brook University
Chemistry Department
Stony Brook, NY 11794-3400
631 - 632 1560
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Jul 02 2006 - 06:07:08 PDT
