Re: [AMBER-Developers] incompatible processor requirements in parallel tests

From: Volodymyr Babin <>
Date: Thu, 18 Feb 2010 15:39:02 -0500 (EST)

On Thu, February 18, 2010 15:17, Jason Swails wrote:
> On Thu, Feb 18, 2010 at 3:07 PM, Volodymyr Babin <> wrote:
>>> I checked in the new rules to Makefile.  People can feel free to
>>> remove it if they think it's pointless.  But I agree with Lachele that
>>> there should probably be some documentation about it (at least some
>>> blurb in the README).
>> The rules are very convenient indeed. Another option (less flexible,
>> but potentially more automatic) would be to set -np inside the Makefile
>> sh$ export DO_PARALLEL='command -np AMBER_NTHREADS'
> The problem with this is that not all MPIs use the same flag to
> represent the number of threads. For instance, mpiexec for many MPIs
> uses -n instead. -c is another common option.

But this is exactly what I was trying to illustrate: it could be
either DO_PARALLEL='mpirun -n AMBER_NTHREADS' or
'mpiexec -c AMBER_NTHREADS' -- in both cases AMBER_NTHREADS would
be substituted by the actual number later. This is not the "right"
way (there is probably more than one anyway) -- just another possibility.



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Received on Thu Feb 18 2010 - 13:00:02 PST
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