Hello,
About PGI compilers, what is nice is that they can be used for free now
(community edition). For those who can't/won't pay for the Intel
compilers, it could be a nice alternative for a "commercial" compiler.
It includes also some versions of cuda and OpenACC which could be handy.
However, I've just quickly try to compile AmberTools17 on two different
machines: my laptop (pgi 2016 community edition) and at a HPC center
(pgi 16). On both, it fails to compile for different reasons (see
attachements), but I'd be interested to test the speed of pmemd and
cpptraj :-).
Gerald.
On 04/03/2017 05:26 PM, David Case wrote:
> Hi everyone:
>
> 1. The second release candidate for AmberTools17 is here:
>
> http://ambermd.org/downloads/AmberTools17.02apr17.tar.bz2
>
> This *should* be the same as what is in the amber17-with-patches branch
> at git.ambermd.org. But use the tarball for testing, since that is
> what users will actually download.
>
> 2. Once we are ready to release, the "update_amber --upgrade" script will
> be functional, but this is not ready yet for testing.
>
> 3. Please post testing results here, indicating that you are using the
> "02apr17" tarball:
>
> http://ambermd.org/pmwiki/pmwiki.php/Main/AmberTools17Test
>
> It would be helpful for someone to try Intel compilers without MKL
> (neither setting MKL_HOME nor using the -mkl flag.)
>
> Not sure what we should do with all the PGI errors. Two questions:
> a. do the pmemd tests pass with PGI compilers?
> b. what are the arguments in favor of continuing to support PGI?
> e.g.: some machines have only those compilers(?)
> better performance for cpptraj and/or pmemd(?)
> something else?
>
> ...thx...dac
>
> _______________________________________________
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> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
____________________________________________________________________________
Prof. Gerald MONARD
Directeur du mésocentre EXPLOR
Université de Lorraine
Boulevard des Aiguillettes B.P. 70239
F-54506 Vandoeuvre-les-Nancy, FRANCE
e-mail : Gerald.Monard.univ-lorraine.fr
phone : +33 (0)372.745.279
web : http://www.monard.info
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Received on Mon Apr 03 2017 - 13:00:02 PDT
