Hi,
If your system really is that small, it might be worth it to benchmark
with the CPU code (e.g. pmemd.MPI) to see if you really need to run it
with the GPU. Otherwise increasing your box size as Zijian suggested
is probably a good idea.
-Dan
On Mon, Dec 16, 2024 at 4:58 AM VERONICA MARTIN HERNANDEZ via AMBER
<amber.ambermd.org> wrote:
>
> Hi everyone
>
> I'm performing TI calculations and I've got the following error in the ligands_solvated part:
> Small box detected, with <= 2 cells in one or more
> dimensions. The current GPU code has been deemed
> unsafe for these situations. Please alter the
> cutoff to increase the number of hash cells, make
> use of the CPU code, or (if absolutely necessary)
> run pmemd.cuda with the -AllowSmallBox flag. This
> behavior will be corrected in a forthcoming patch.
>
> Is safe to use the flag -AllowSamllBox? In my input file I don't have any cutoff and I don't know how this work in this type of calculations
>
> Thanks in advance and best regards
> Vero
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Received on Mon Dec 16 2024 - 06:00:02 PST
