AMBER Archive (2009)

Subject: Re: [AMBER] AMBER job restart problem

From: case (
Date: Sat Aug 15 2009 - 08:49:44 CDT

On Sat, Aug 15, 2009, Kefa Lu wrote:
> It's really weird that the restart is so different and even crash. I
> know I might need change some better control parameters in .mdin, even
> so, the restarted simulation should be continuous with previous run. Any
> suggestion will be really appreciated! Have a nice weekend!

It's hard to tell exactly what you did, or where the problem lies. To teach
yourself restarts, do some simple experiments:

1. Run a 20 step job with ntpr=1.

2. Run a 10 step job from the same starting point, again with ntpr=1.

3. Restart step 2 for a second 10 steps.

Compare the runs to satisfy yourself that restarting is being done correctly.
Make sure that you are doing the same thing in the "real" system.

...good luck....dac

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