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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 19 04:26:43 CEST 2006


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!


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