On Tue, Oct 14, 2014, Jason Swails wrote:
>
> As for the "why don't we use FFTW for pmemd"... I think the answer is that
> 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
correct.
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 license
issues, and we can't get the Cray compilers to work with pubfft. (Not sure
how long ago it was that anyone tried this.)
....dac
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Received on Tue Oct 14 2014 - 07:00:02 PDT
