AMBER Archive (2009)

Subject: Re: [AMBER] AMBER job restart problem

From: Ashish Runthala (ashish.runthala_at_gmail.com)
Date: Sat Aug 15 2009 - 09:39:56 CDT

It should run correctly in these small number of steps.
But i am doubting why it crashed on a larger number of steps.Please Answer that.

On Sat, Aug 15, 2009 at 7:19 PM, case<case_at_biomaps.rutgers.edu> wrote:
> 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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-- 
Ashish Runthala,
Faculty Division III,
Assistant Lecturer, Biological Sciences,
Birla Institute of Technology and Science,
Pilani, Rajasthan- 333031
INDIA

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