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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