[gmx-users] installation and fftw3.h

[Christian Wagner]

I solved similar issues by installing FFTW, which goes rather quick: you can download and unpack the .tar then go to the directory, in which you unpacked and then build the single precision sse2 compatible library by './configure --prefix your/installation/path --enable-float --enable-sse2' followed by 'make' and 'make install'. After linking the lib folder to PATH Gromacs should find the library during the installation.

----- Original Message -----
From: "Peter Palenchar" <peter.palenchar at villanova.edu>
To: "gromacs org gmx-users" <gromacs.org_gmx-users at maillist.sys.kth.se>
Sent: Tuesday, February 11, 2014 2:25:43 AM
Subject: [gmx-users] installation and fftw3.h

Hi,

I'm trying to install GROMACS 4.6.5 with cygwin. The quick and dirty instructions did not work because of an issue with the precision. I've used:



$ cmake .. -DGMX_BUILD_OWN_FFTW=ON



with the idea that GROMACS would build the fftw properly.

I then tried make, but got:



/cygdrive/c/Users/Administrator/Desktop/gromacs-4.6.5/src/gmxlib/copyrite.c:50:19: fatal error: fftw3.h: No such file or directory

#include <fftw3.h>



I've used the export commands to point where the directories are:



$ export CPPFLAGS=-"I/cygdrive/C/Users/Administrator/Desktop/gromacs-4.6.5/build/src/contrib/fftw/fftwBuild-prefix/include"

$ export LDFLAGS=-"L/cygdrive/C/Users/Administrator/Desktop/gromacs-4.6.5/build/src/contrib/fftw/fftwBuild-prefix/lib"



That seems to have worked:



$ echo $CPPFLAGS

-I/cygdrive/C/Users/Administrator/Desktop/gromacs-4.6.5/build/src/contrib/fftw/fftwBuild-prefix/include



$ echo $LDFLAGS

-L/cygdrive/C/Users/Administrator/Desktop/gromacs-4.6.5/build/src/contrib/fftw/fftwBuild-prefix/lib



But when I use make I get the same exact error:



/cygdrive/c/Users/Administrator/Desktop/gromacs-4.6.5/src/gmxlib/copyrite.c:50:19: fatal error: fftw3.h: No such file or directory

#include <fftw3.h>



The content of the lib directory looks like this:



/cygdrive/c/Users/Administrator/Desktop/gromacs-4.6.5/build/src/contrib/fftw/fftwBuild-prefix/lib

$ ls -l

total 2568

-rw-r--r-- 1 Administrator None 2625100 Feb 10 08:55 libfftw3f.a

-rwxr-xr-x 1 Administrator None 969 Feb 10 08:55 libfftw3f.la

drwxr-xr-x+ 1 Administrator None 0 Feb 10 08:55 pkgconfig



I saw on-line where somebody that made the fftw files themselves did it wrong and had the wrong files and therefore wrong names and had the same file names as I have, but I've also seen messages that made it seem like that their are installs where those file names have worked.



Any suggestions?



Thanks!



Peter
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