Re: [AMBER-Developers] more on sqm gradients and xmin performance

From: case <case.biomaps.rutgers.edu>
Date: Fri, 18 Dec 2009 07:37:45 -0500

On Thu, Dec 17, 2009, Andreas Goetz wrote:
> So what
> does the variable xmin_iter actually count?

It counts what Istvan calls a "cycle", which includes a line minimization.
If you want the number of energy/gradient evaluations, turn on verbosity or
arrange to print out n_force_calls, which keeps track at a lower level of what
is going on.

....dac


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Received on Fri Dec 18 2009 - 05:00:02 PST
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