Re: [AMBER-Developers] nofftw3 and MKL

From: David A Case <>
Date: Tue, 14 Oct 2014 11:48:21 -0400

On Tue, Oct 14, 2014, Needham, Perri wrote:

> > Perri put in MKL's FFT for the CPU based hybrid precision model
> > but I don't think that was added for double precision in the trunk - Perri?
> Yes that is correct. No updates were made to the src files. Also, if
> configure detects MKL_HOME in the environment and the intel compiler is
> being used the FFTW_FFT execution path is followed as opposed to PUBFFT.

Not sure what you mean by "that is correct" here. Is there a separate
branch for pmemd/CPU/hybrid precision? Or is it in master? Both
Jason and I find that FFTW3 (with using the native code or the MKL
alternative) seems to work fine in the master branch in what I assume
is double-precision mode. I'm not sure if that is what you and Ross
are expecting or not. Expanded explanation is welcome, since we may be
missing something here.


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Received on Tue Oct 14 2014 - 09:00:03 PDT
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