Re: [AMBER] 答复: Amber NaN error

From: David A Case <david.case.rutgers.edu>
Date: Thu, 29 Sep 2016 14:57:18 -0400

On Wed, Sep 28, 2016, DIAO Jianxiong wrote:

> I have run heating step using the CPU version (pmemd) and CPU-MPI
> (pmemd.MPI). The job stopped and failed at step of "NAN" appeared.

OK: next step is to run short simulations, setting ntpr and ntwx to a
small value (even 1). Follow carefully what happens, seeing if you can
find out what is going on chemically.

...good luck....dac


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Received on Thu Sep 29 2016 - 12:00:03 PDT
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