Re: [AMBER] atomic chaos in the equilibration trajectory

From: Carlos Simmerling via AMBER <amber.ambermd.org>
Date: Sat, 2 Jul 2022 08:39:37 -0400

How are the energies? It may just be a visualization problem.

On Sat, Jul 2, 2022, 8:28 AM 王展峰 via AMBER <amber.ambermd.org> wrote:

> Dear Users,
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> I am runing an equilibration with CPU version pmemd. However, I found the
> atoms are messy in the trajectory (see the figure 1 below). I tested it
> with GPU version. The trajectory is normal. Besides, I also tested another
> system and same problem was found: the trajectory is normal for GPU, yet
> not for CPU. The input parameters was attached in Figure 2. Is it the
> problem of the input parameters?
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> Thanks for your help in advance.
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> Figure 1.
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> Figure 2.
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> Zhanfeng Wang_______________________________________________
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Received on Thu Aug 04 2022 - 13:34:01 PDT
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