Re: [AMBER] {SPAM?} Inconsistent GPU Results

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Sun, 27 Nov 2022 10:58:35 -0500

More detail:
Inspection of the structure showed that the troublesome H1 in the failed minimization was at the edge of the box (image below). Does this in some way explain how I could get two very different results running the same minimization on GPUs?





Best,
Matthew

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Received on Sun Nov 27 2022 - 08:00:02 PST
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