AMBER Archive (2006)

Subject: Re: AMBER: REM test failures on IA-64 architecture

From: Asim Okur (aokur_at_ic.sunysb.edu)
Date: Wed Jun 28 2006 - 15:09:08 CDT

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
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-- 
Asim Okur
Stony Brook University
Chemistry Department
Stony Brook, NY 11794-3400
631 - 632 1560

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