AMBER Archive (2009)

Subject: Re: [AMBER] error in output file

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Apr 23 2009 - 06:42:02 CDT

sounds like the simulation is running fine but your filesystem is
buffering the write to the mdout file. often the data doesn't get
flushed until the file is closed. the mdinfo file is closed at each
write, so it's got current data.

On Thu, Apr 23, 2009 at 7:39 AM, Vikas Sharma
<vs_vikassharma_at_yahoo.co.in> wrote:
> Dear All
>
> i am running production MD..when i checked the output file from remote host i could see 170000 steps completed...after 2 days today again i checked the output file i could see the same no. of steps being completed...then i checked the mdinfo file i could see 545000 steps completed..then i logged directly in the node and checked the output file,it again showed 170000 steps as completed and the mdinfo file showed 545000 steps as completed...when i top i could see the job still running.........
>
> please suggest a solution..
>
>
>
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