Re: [AMBER-Developers] nofftw3 and MKL

From: Ross Walker <>
Date: Tue, 14 Oct 2014 17:50:14 -0700

Huh? - IANAL but seems to me that since we don't distribute any binaries
and we require the user to build their own copy of AMBER that by doing so
- that is manually running ./configure themselves and then typing make
they are themselves manually linking to FFTW3 and we are not doing
anything 'automatic' for them so this is probably not an issue.

If we want to be completely anal about it then we could just have
configure (if it is including full amber) to prompt with a message that
FFTW3 is GPL blah de blah de blah and therefore requires you, the user, to
manually accept it's linking to pmemd - do you accept yes/no. A no would
be logically equivalent to -nofftw3 (for pmemd).


All the best

On 10/14/14, 6:44 AM, "David A Case" <> wrote:

>On Tue, Oct 14, 2014, Jason Swails wrote:
>> As for the "why don't we use FFTW for pmemd"... I think the answer is
>> we can't, right? FFTW is GPL and pmemd is not, correct? Users are
>>free to
>> link it themselves, but we can't do it automatically for them, I don't
>> think.
>I've never understood the implications here, and have spent a lot of time
>trying to find the answer on the web. Jason's explanation seems the most
>The implication of this is that we can't support pmemd using the cray
>compilers (right now): we can't automatically link to FFTW3 because of
>issues, and we can't get the Cray compilers to work with pubfft. (Not
>how long ago it was that anyone tried this.)
>AMBER-Developers mailing list

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Received on Tue Oct 14 2014 - 18:00:02 PDT
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