Re: [AMBER] Installaiton of pmemd for Amber16

From: David Case <>
Date: Thu, 15 Aug 2019 01:32:57 +0000

On Sat, Aug 10, 2019, Ryoichi Utsumi wrote:
>I am trying to upgrade the version of CUDA, from 7.5 to 8.0, and to
>reinstall pmemd(pmemdGTI).

Note that the "pmemdGTI" patch was only a temporary expedient, and development
of that has been folded into the main Amber code as of Amber18. So, the
"correct" appraoch is to upgrade. Problems with pmemdGTI are unlikely to get
a lot of support.

However: are you sure that you need pmemd.cuda.MPI? The serial version of
pmemd.cuda is (in general) more useful to people.

If you do want to get more help here, we would need details of what MPI
installation you are using, as well as which CPU compilers.


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Received on Wed Aug 14 2019 - 19:00:02 PDT
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