[gmx-users] HOWTO for installing non-MPI gromacs-3.3.1 on cygwin

Erik Lindahl lindahl at sbc.su.se
Wed Apr 19 09:59:23 CEST 2006

Hi Mark,


However, if you drop me a line with the exact names of the FFTW3  
libraries/objects you were talking about I'll see if I can fix the  
autodetection script.



On Apr 19, 2006, at 4:26 AM, Mark Abraham wrote:

> Hi,
> I recently re-installed gromacs 3.3.1 on a Windows XP machine  
> running Cygwin and thought I would post a HOWTO since it has been  
> of interest. If you want MPI, you're on your own.
> The Cygwin package of fftw3 doesn't name objects using the  
> convention gromacs needs, so you'll have to build them yourself  
> following the instructions below, derived from the gromacs  
> installation guide. If you've installed the fftw3 package, it'll be  
> best to uninstall it using the Cygwin installer (to prevent it  
> downloading and installing updated packages, choose "Install from  
> Local Directory")
> 1. Get gromacs-3.3.1.tar.gz and fftw-3.0.1.tar.gz
> 2. Unpack the fftw distribution, cd to that directory and issue "./ 
> configure --enable-threads --enable-sse --enable-float" then "make"  
> and "make install"
> 3. Uninstall previous versions of gromacs
> 4. Unpack the gromacs distribution, cd to that directory, apply any  
> bug patches announced on the mailing list, and issue "./configure -- 
> enable-shared LDFLAGS='-L/usr/local/lib'" (If you've installed the  
> cygwin lapack package, add "--with-external-blas --with-external- 
> lapack" and change to "LDFLAGS='-L/usr/local/lib -llapack -lblas'".  
> If you've installed another lapack or blas then adjust LDFLAGS  
> accordingly. If you don't know what lapack or blas are then ignore  
> this.)
> 5. Now "make" and if all goes well, "make install" and "make links"
> 6. Edit your login files to add /usr/local/gromacs/man to the  
> MANPATH and check that /usr/local/bin is in the PATH
> If you want double version of gromacs with double fftw then you  
> will need to configure fftw with threads, sse2 and not float, then  
> do "make" and "make install", and then for gromacs "make distclean"  
> configure as above plus enable double, etc.
> Hope this helps!
> Mark
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