On Tue, Oct 13, 2020, Állan Ferrari wrote:
>
>I am interested in running an MD simulation with a protein-ligand system.
>Nonetheless, I keep running into a memory access error in the first MD
>computation (after minimization) which I can't figure out how to solve. To
>simplify everything, I ran an MD simulation of the protein alone and
>everything worked smoothly. With the ligand alone, it keeps returning this
>error though.
Have you run a (short) ligand MD simulation using CPU version. That can
often give better error messages than the GPU version provides. (The
GPU version is optimized for speed, and does not always provide a lot of
information when things go wrong.)
It is not uncommon that initial equilibration of a system may need to be
done on the CPU.
....regards...dac
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Received on Tue Oct 13 2020 - 08:30:02 PDT
