Hello Qiao,
Would you mind sending me off list your entire quick.out and mdout files? I could take a look to see if I can spot anything that could justify your problem.
Best,
Vinícius Wilian D. Cruzeiro, PhD
Postdoctoral Researcher
Department of Chemistry
Stanford University
Twitter: .vwcruzeiro
________________________________
From: aa <xmgign.126.com>
Sent: Thursday, February 24, 2022 11:17 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Problems of sander.quick.cuda
Hi Vinícius,
The last line of quick.out is:
|109 -1322.063008948 -.250813E+00 0.590 9 0.04 0.55 0.03 0.1709E+00 0.8693E-02 0.1333E+01
|110 -1322.127485998 0.644771E-01 0.591 10 0.05 0.55 0.03 0.2102E+00 0.7043E-02 0.1117E+01
Best,
Qiao
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Received on Fri Feb 25 2022 - 11:00:02 PST
