[AMBER] VDWAALS energy shoots up suddenly during transition from Minimization to Heating

From: Chris Lee <chrishankyu.lee.mail.utoronto.ca>
Date: Tue, 15 Dec 2020 23:00:32 +0000


I recently ran the attached job script (runMD.sh) and got the following error:

Error: an illegal memory access was encountered launching kernel kNLSkinTest

I've traced the problem to the start of the heating stage where I noticed that the VDWAALS energy term at NSTEP = 0 does not agree with the VDWAALS value at the end of my minimization (you'll see in the attached .out files that these values are

4249416.7053 and 16771.3117, respectively). In fact, the run terminates as soon as it reaches the first heating step.

So, firstly am I correct in thinking that the reason for the termination of the run is due to this discrepancy, and if so why does this discrepancy occur, and most importantly, how can I fix this?

Thanks for any guidance,


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Received on Tue Dec 15 2020 - 15:30:02 PST
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