[gmx-users] Windows installation

Justin A. Lemkul jalemkul at vt.edu
Sun Sep 6 18:11:26 CEST 2009

Bill Maier wrote:
> I'm trying to install Gromacs 4.0.5 on Windows Vista. I've successfully 
> run the install/make for fftw 3.2.2, but when I run configure for 
> gromacs I get this error message:
> "configure: error: Cannot find fftw3f library"
> I notice that the error message has fftw3f with an f on the end, but 
> when I look in the fftw installation directory, the library files for 
> fftw are named fftw3, with no f. I'm not sure if I should try to change 
> the gromacs configure script or if fftw didn't build correctly. I tried 
> building fftw by specifying an install directory with --prefix, and also 
> tried it by letting it go to the default directory, with the same error 
> message. Does anyone have any experience with this?

Looks like you've only installed the double-precision libraries.  Use 
--enable-float when configuring FFTW to get them in single precision.

Also be sure to set LDFLAGS and CPPFLAGS appropriately when configuring Gromacs, 
so its configuration can find the location of the FFTW libraries and headers.


> Willard Maier
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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