how to run MD in 20000 steps continuously

Andre 2052015... at stu.xmu.edu.cn
Wed Aug 17 04:27:44 CEST 2016


But I haven't set any limitations on my machine. Certainly a problem occurs 
in other areas. Anyway, thanks for your reply, sincerely,  

在 2016年8月14日星期日 UTC+8下午7:03:10,Conrad写道:
>
> Dear Andre,
>
> Just a thought - Is there a scheduler on your machine?
> CP2K is not exiting cleanly, so I wonder if the processes are being killed 
> by a scheduler? Perhaps you're hitting the wall-time?
>
> Also, to run continuously for 20,000 steps, at the rate you're going, 
> it'll take about 25 days of computer time. If you're sharing your machine, 
> you're likely going to have a to do a few restarts anyway.
>
> Best wishes,
> Conrad 
>
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