On Tue, Sep 01, 2020, Lucas, Xavier wrote:
>
>I'm running a standard NPT MD simulation in Amber 18 using scripts and
>protocols that have worked well in previous projects, but as soon as the
>calculations start it crashes and the error "Error: an illegal memory
>access was encountered launching kernel kNLSkinTest" is printed in the
>slurm logfile.
Since the error happens right away, try the same simulation on a CPU, and see
if you get different bheavior. See if a test calculations that switches to
NVT gives any different behavior. If there is a way you could share a simple
example that illustrates the problem, that would also be very helpful.
...regards...dac
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Received on Fri Sep 04 2020 - 06:30:02 PDT
