how to run MD in 20000 steps continuously
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,
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