On Mon, Dec 05, 2022, Alexis Azucena via AMBER wrote:
>
>I am planning to run 3D-RISM using multiple cores. But I do not know how to
>perform multiple-core 3D-RISM runs using rism3d.snglpnt. I humbly ask for
>your assistance regarding this matter.
You can look at Section 7.5.5 and 7.6 for hints on getting
rism3d.snglpnt.MPI to be built. An alternative (which is the one that I
always use, and I think is better tested) is to use the sander interface,
accessing 3D-RISM via sander.MPI
...hope this helps....dac
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Received on Wed Dec 21 2022 - 06:30:03 PST
