Re: [AMBER] atomic chaos in the equilibration trajectory

From: David A Case via AMBER <>
Date: Mon, 4 Jul 2022 07:36:00 -0400

On Sun, Jul 03, 2022, 王展峰 via AMBER wrote:
>> The energies are normal (see the attached energies figure).

For a given structure, are the energies the same in CPU and in GPU-DPFP, and
very nearly the same in GPU-SPFP?

The problem for people on the list is that we don't have a real idea by what
you mean by "abnormal" coordinates. Can you create a small test case that
illustrates the problem?


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Received on Thu Aug 04 2022 - 13:34:10 PDT
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