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.
....dac
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Received on Tue Aug 13 2019 - 06:30:02 PDT
