Re: [AMBER-Developers] fftw questions

From: Tyler Luchko <>
Date: Sun, 12 Feb 2012 12:17:48 -0500

On 2012-02-12, at 11:26 AM, Jason Swails wrote:

> Same with mdgx -- since it compiles fine on all of our compilers, and it's
> small enough not to make a significant impact on compile time. -nomtkpp,
> on the other hand, I think should stick around. Last time I tried, MTK++
> did not compile with PGI. It's also a fairly time-consuming install for a
> program, and I can see instances in which people may not want to bother
> installing it (especially if they know they won't need it).
> On a related note, I also support getting rid of the -norism flag, and just
> make _not_ building RISM the default for systems and compilers that don't
> support FFTW3 (rather than configuring, hitting the case where RISM doesn't
> work, and quitting with the instructions to use -norism the next time
> around). Same thing with mdgx, really, since they both share that same
> dependency.

FFTW3 never invokes a fortran compiler so there is no compiler limitation that I am aware of, just a compiler limitation to use the Fortran interface. I.e., MDGX and FFTW3 should compile with any C compiler.

One reason to have -norism and -nomdgx flags is that if they are invoked together, there is no need to compile FFTW and this can be skipped. Of course, if PBSA ships using FFTW3 then this doesn't matter.

BTW, are we talking about removing the flags or just undocumenting them? The '-nomdgx' flag has not been documented for sometime but is, I think, functional.


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Received on Sun Feb 12 2012 - 09:30:03 PST
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