On Tue, Aug 23, 2022, Christian Seitz via AMBER wrote:
>
>I have run a short minimization on a system, and am trying to run the
>heating for it. When I do this, I get this error before any cycles are
>finished:
>
>Error: an illegal memory access was encountered launching kernel kNLSkinTest
What is the box size in your system? Also, the following:
1. use the checkstructure action in cpptraj to make sure you don't have any
bad bonds or contacts.
2. Run a short simulation on the CPU, with ntpr=1. Make sure the starting
energy is very close to the final energy from minimization. Look for
any problems that might arise.
....good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 23 2022 - 05:30:04 PDT
