Re: [AMBER-Developers] Parallel RISM on Cygwin

From: Tyler Luchko <tluchko.rci.rutgers.edu>
Date: Fri, 26 Mar 2010 15:34:18 -0400

On 03/26/2010 11:27 AM, case wrote:
> On Fri, Mar 26, 2010, Daniel Roe wrote:
>>
>> I know this is low-priority right now but I hit a small snag in compiling
>> sander.RISM.MPI under cygwin. It appears the problem is in compiling
>> FFTW-2.1.5:
>
> We should probably diasble compilation of sander.RISM.MPI on cygwin
> until/unless the problem is fixed.
>

I don't have access to Cygwin so I can't test this. The attached patch
should disable compilation of sander.RISM.MPI and RISM into MPI NAB
(even if it has been requested) on cygwin. I have done some limited
testing and it does seem to work.

>> Just out of curiosity why do we have 2 versions of FFTW
>> anyway?
>
> Cause version 3 doesn't (yet) support the parallelism we need; the needed
> capability is currently in beta release, so future RISM.MPI's might work on
> cygwin(!?!)
>

Is any of the distributed code using FFTW 3? It seems to only be used
by MDGX and there is currently no option to turn MDGX on.

Tyler


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Received on Fri Mar 26 2010 - 13:00:02 PDT
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