Dear Chris, Ross and David,
I've seen the similar issue in some of my simulation, but at coarse-grained level using SIRAH...
So far I could track the issue to the minimization using the GPU code of AMBER 18 (I didn't test AMBER 20 yet!)...
Please try using the CPU code for minimization and the GPU for MD, As David suggests... that worked in my case.
Sorry, I've been very busy to fill a proper bug report...
All the best,
Matias
----- Mensaje original -----
De: "David A Case" <david.case.rutgers.edu>
Para: "AMBER Mailing List" <amber.ambermd.org>
Enviados: Miércoles, 16 de Diciembre 2020 11:02:54
Asunto: Re: [AMBER] VDWAALS energy shoots up suddenly during transition from Minimization to Heating
On Tue, Dec 15, 2020, Chris Lee wrote:
>
>I recently ran the attached job script (runMD.sh) and got the following error:
Try this:
Run the minimization and a (short) heating step on the CPU. The switch
to GPU.
....dac
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Received on Wed Dec 16 2020 - 07:00:02 PST
