Re: [AMBER] An error during NPT/production (GPU run)

From: David A Case <>
Date: Fri, 27 Nov 2020 08:04:41 -0500

On Thu, Nov 26, 2020, Женя Елизарова wrote:
>We also checked the size of our
>system. It is smaller than the possible size (here you write some
>limitations of possible calculations....)

How big is your system? The GPU code can indeed fail in odd ways for
small systems, but that is supposed to be checked for at the beginning.
What is it exactly that makes you think your system is too small?

You might see if adding more water (to make the box sizes bigger than 30
Å or so) has any effect. But I'm just guessing here, based on your
comments. You may need to post files that would allow others to try to
reproduce the problem.

....good luck....dac

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Received on Fri Nov 27 2020 - 05:30:11 PST
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