On Thu, Jan 13, 2022, natalia francisca rodriguez cabello wrote:
>I am running SMD but the calculations are falling.The error obtained
>is: Error: an illegal memory access was encountered launching kernel
>kClearForces. It doesn't provide much information about it, I haven't found
>a solution in other forums either.
You are correct in one thing: this error doesn't say anything more than
"something went wrong".
Unfortunately, you email is not much more helpful. You do say that you are
doing SMD, but otherwise, there is no information that would allow anyone
else to help.
Start by examining carefully the mdout files, to look for clues. Run short
parts of the simultion on a CPU, since sometimes the error messages are
better there. Also, it helps a lot to know if the error happens right at
the beginning of a run, or only after many MD steps have been completed.
Run some short simulations without the SMD part: is your system acting
OK?
Debugging can be hard, but is often very educational and informative. Don't
give up too easily. But try to limit questions here to specific ones where
readers can really understand the context of your problem.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 13 2022 - 18:30:02 PST
