How to resume an interrupted AIMD

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jun_liu
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How to resume an interrupted AIMD

#1 Post by jun_liu » Fri Jun 18, 2021 2:54 pm

Dear Users and Developers,

The molecular dynamics task of the server is interrupted due to the power outage. Is there any way to resume the calculation? I don't want to calculate it again from the beginning. I tried to copy CONTCAR into POSCAR, calculate it directly, and then merge the results of the two parts, but I couldn't get a reasonable continuous trajectory.

Thanks and regards

martin.schlipf
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Re: How to resume an interrupted AIMD

#2 Post by martin.schlipf » Mon Jun 21, 2021 7:39 am

When you say that you didn't get a reasonable continuous trajectory what do you mean by that?

In principle the scheme that you mention is exactly how you should do it. Copy CONTCAR to POSCAR and restart the run at the end concatenating the XDATCAR files appropriately.

One thing you should keep in mind is the random seed, though. If you restart the calculation, you want to make sure that you start from a different random seed than the first run, otherwise you will obtain the same sequence of random numbers which can lead to statistical anomalies.

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