Re: [AMBER-Developers] nofftw3 and MKL

From: Daniel Roe <>
Date: Tue, 14 Oct 2014 08:03:55 -0600

On Tue, Oct 14, 2014 at 7:44 AM, David A Case <> wrote:
> 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.)

This was a few months back. There was actually an issue with both gnu
and cray compilers with pubfft (found when compiling on Bluewaters)
where anything FFT-related would fail if optimizations were turned on
for pubfft.F90. When I built pmemd with fftw3 the issue went away.
Jason ended up tracking down the issues in pubfft so I think the issue
has been fixed but I don't 100% remember. In the end we just ended up
using the PGI compile for CPU pmemd as the solution.


> ....dac
> _______________________________________________
> AMBER-Developers mailing list

Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Oct 14 2014 - 07:30:03 PDT
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