Re: [AMBER-Developers] building pmemd with both openmp and mpi?

From: David A Case <>
Date: Mon, 20 Apr 2020 17:00:38 -0400

On Mon, Apr 20, 2020, Charles Lin wrote:

>If I remember correctly openmp was only enabled for the intel compiler in
>the old make build system.

Ahh...I didn't know that...probably explains why cmake is doing the same to Jamie Smith, with apologies for not knowing this.

>I think -mic should likely be deprecated for amber 20 as the knight's
>crossing chips are no longer even being sold by Intel.
>I believe -mic2 works for KNL and Xeon processors as KNL was kinda just
>a normal processor with more cores, however these were KNL specific
>optimizations. However, KNL is also no longer sold by Intel, so we could
>also deprecate this for Amber 20.

Also info for Jamie. My current plan is to at least remove those
chapters from the manual. (This is our standard deprecation strategy:
first remove things from the manual, but leave in the code; people that
really need it can get instructions from previous manuals.)

NOTE: anyone who thinks this deprecation is a bad idea needs to speak up
ASAP! But also note: we can always un-do this change with a future
update if unintended consequences show up.

In this case, we might also disable builds, since we can't test them.

>-midpoint_spdp was to compile a version of the code that was similar to
>SPFP for CPU.

I figured that. But note that there is no plan '-midpoint' option in
the current (legacy) configure script. Is midpoint somehow now a


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Received on Mon Apr 20 2020 - 14:30:01 PDT
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