AMBER Archive (2009)

Subject: Re: [AMBER] array out of bound in Amber10 tests

From: Carlos Simmerling (
Date: Wed Feb 11 2009 - 10:14:49 CST

I don't really have any suggestions as I don't have access to an AIX machine
and it seems to pass on other machines. perhaps you could try turning off
optimization and see if that helps? if you're not planning hybrid REMD,
maybe this isn't an issue.

> If I turn off bounds checking, on the Linux cluster (using pgf90),
> all serial and parallel Amber10 tests passed. However, on the AIX
> cluster if I turn off bounds checking all serial tests pass, but
> rem_hybrid runs until completion, and generates incorrect results.
> The potential energy turned out to be around -1450 instead of -615.
> Any suggestions how I can troubleshoot what is going wrong in the
> rem_hybrid test?
> Thank you so much! Shan-Ho
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