Re: [AMBER] OpenMP programs

From: Marc Moreau <>
Date: Thu, 8 Jul 2010 15:10:49 -0600

The one area in particular that may need to be updated is in the
Ambertools/src/configure -help output. It implies that -mpi and
-openmp can be used at the same time for sander QM/MM, but are
mutually exclusive in nab. Also src/sander/ifdefs reads that openmp
is experimental which is not mentioned elsewhere.

-- Marc

On Thu, Jul 8, 2010 at 2:14 PM, David A. Case <> wrote:
> On Thu, Jul 08, 2010, Marc Moreau wrote:
>> 3 - To compile with openmp I need to add the '-openmp' directive to
>> ./configure. Does it qualify as 'parallel' in Amber?  I would consider
>> it parallel, but how do the configuration and compilation see it?
> I think Ross' answer here is wrong (or misleading).  If you send -openmp
> to configure, then try "make parallel" in $AMBERTOOLS/src, you should get
> an error message.  Only -mpi qualifies as "parallel" for Amber itself.
> Of course, you could also answer your own question just by trying it... :-)
> We should probably update the docs to make this clearer.
> ....dac
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Received on Thu Jul 08 2010 - 14:30:03 PDT
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