Thank you Prof. David A. Case for your suggestion. Yes, the problem occurs
due to high restrain weight.
With best regards,
Umesh
On Sat, Oct 30, 2021 at 2:55 AM David A Case <david.case.rutgers.edu> wrote:
> On Wed, Oct 27, 2021, Umesh Roy wrote:
>
> > I'm trying to simulate an unfolded protein in explicit water at 1
> bar
> >and T = 300K or T > 300K. Minimization is performed successfully. However,
> >during heating an I found the following error message
> >
> >*"Error: an illegal memory access was encountered launching kernel
> >kClearForces"*
> >
> > restraint_wt =500.0,
>
> This is an incredibly high restraint weight, and I suspect that it is
> leading to dynamic instabilities. If you really need to run long,
> restrained, simulations, consider a restraint weight about 50 to 100 times
> smaller.
>
> ....dac
>
>
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Received on Mon Nov 01 2021 - 00:00:02 PDT
