AMBER Archive (2005)

Subject: Re: AMBER: Failed sander runs for large systems

From: David A. Case (case_at_scripps.edu)
Date: Sat Jul 30 2005 - 11:57:14 CDT

On Sat, Jul 30, 2005, Guanglei Cui wrote:
>
> I think I know the reason, but correct me if I'm wrong. I have run big
> systems (the biggest is about 1.9 million, coarse grain model) with
> modified sander8, and come across the same problem (slightly different
> flags reported). The problem is in amber8/src/lib/nxtsec.f, which limits
> the max number of lines (I think it's 9999999) that your topology file
> can have.

These limits were all removed in bugfix.11. Make sure you have applied that
patch.

...dac

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