Re: [AMBER-Developers] nofftw3 and MKL

From: David A Case <>
Date: Tue, 14 Oct 2014 07:55:39 -0400

On Tue, Oct 14, 2014, Ross Walker wrote:

> I don't think anyone has taken the time to
> update the interface to FFTW v3

This doesn't appear(?) to be the case: fft1d.F90 has an "include <fftw3.f>"

> 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?
> If someone would like to volunteer to update PMEMD to support FFTW 3 and
> test it (including performance) it would be much appreciated.

pmemd (double precision) with FFTW3 seems to work fine for me (compiles,
passes the test suite). I'll try to see if I can get some performance


AMBER-Developers mailing list
Received on Tue Oct 14 2014 - 05:00:03 PDT
Custom Search