Re: [AMBER] Extract velocity from the restart file

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 05 May 2014 10:13:10 -0400

On Mon, 2014-05-05 at 13:39 +0000, Yin, Guowei wrote:
> Hi Jason,
>
> Thanks for your suggestions. By the way, sometimes, only the sentences
> like below shown in log file without saying Vlimit:
>
> pmemd.MPI 000000000041E2D6 Unknown Unknown Unknown
> libc.so.6 00000030FD01D994 Unknown Unknown Unknown
> pmemd.MPI 000000000041E1D9 Unknown Unknown Unknown
> --------------------------------------------------------------------------
> orterun has exited due to process rank 0 with PID 1984 on
> node n-5-2 exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by orterun (as reported here).
>
> What would this mean? The run just stopped with not any clear indications. Thank you.

Look in the mdout file -- error messages are often printed there.

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon May 05 2014 - 07:30:03 PDT
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