Simple things to try: setting TEMP0 to 100K then 10K if that fails;
setting restraint_wt=1.
Is this correct?
> !(.NA+, CL-)
Bill
On 12/15/20 3:00 PM, Chris Lee wrote:
> Hello,
>
> 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,
>
> Chris
>
>
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Received on Tue Dec 15 2020 - 20:00:03 PST
