[gmx-users] Gromacs 3.2.1: catastrophic error: could not open source file "sfftw.h"

[Mike Hanby]

Sorry if this gets posted twice, I emailed it 18 hours ago and don't see
it on the list.

Howdy,

One of my users requested that I compile Gromacs 3.2.1 on our system.
I've already compiled and installed 3.3.1 and 3.3 on this system.

When I compile 3.2.1, I get the error during config:
'catastrophic error: could not open source file "sfftw.h"'

At first I figured Gromacs 3.2.1 must require FFTW 2.1.5 (I have 3.1.2
on the system) so I compiled it and reran the Gromacs 3.2.1 configure.
Same error.

I searched all of my fftw directories, and I don't see this file
anywhere.

I'm guessing that the s in sfftw.h stands for single precision? If
that's the case, I compiled single precision and double precision
versions of fftw in their own separate directories (where single
precisions are named fftw.h and doubles are dfftw.h).

If that's the case, can I resolve this by simply creating a link called
sfftw.h pointing to fftw.h?

Also, do I have to use fftw 2.1.5 for Gro 3.2.1, or can I use fftw 3?

Thanks, Mike