Re: [AMBER] OpenMPI 4 and pmemd.cuda.MPI

From: David Case <>
Date: Tue, 13 Aug 2019 13:25:54 +0000

On Tue, Aug 13, 2019, Jose Christian Flores Canales wrote:
>I would like to verify if it is perfectly ok to compile pmemd.cuda.MPI
>with openMPI 4.0.1.

Your tests suggest that this is fine: one minor roundoff diff reported, but
not other problems with the test cases. I suggest proceeding.

I think there still is an issue with openMPI 4 and support in sander for
CHARMM force fields. But that should not affect pmemd.


AMBER mailing list
Received on Tue Aug 13 2019 - 06:30:02 PDT
Custom Search