Re: [AMBER] Building Amber14 with -nofftw3

From: Lawrenz, Morgan <>
Date: Fri, 19 Sep 2014 18:11:11 +0000

Thanks for the help.
My problem turned out to be a cascading issue with GNU compiler < 4.3.

-----Original Message-----
From: Jason Swails []
Sent: Friday, September 12, 2014 10:23 AM
Subject: Re: [AMBER] Building Amber14 with -nofftw3

On Fri, 2014-09-12 at 16:45 +0000, Lawrenz, Morgan wrote:
> Hi all,
> What are the ramifications of building amber - serial or parallel -
> without fftw (i.e. the -nofftw3 flag for configure)?
> I see that it "disables RISM and the FFT solver in pbsa," so does this
> only affect mmpb/gbsa calculations? Not standard MD?
> I will need both, and installation with that flag is the only one
> successfully compiling for me right now.

If you don't plan on using RISM, the FFT solver in PBSA, or the mdgx simulation engine, then you can safely skip the FFTW3 build.
Specifically -- it builds PBSA without the fft solver, it skips the MDGX build, and it skips all RISM functionality.

Of course you could always tell us what error you're receiving and we can try to help fix it. I helped someone else with an FFTW3-related issue (something about not being able to open fftw3.f03) -- an issue we were able to fix. Was this the problem you're having?

This problem exists in AmberTools 14 as far as I can tell, so I'll put together the fix we implemented recently.

If that _is_ the problem (that I described), you should be able to work around it by running the command:

make -C AmberTools/src/fftw-3.3 install

after running configure but before running "make install" -- that should force the FFTW3 build (the dependencies were slightly wrong in one place such that FFTW3 may not be built when it's needed).

Hope this helps,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Sep 19 2014 - 11:30:02 PDT
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