[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin

Mark Abraham mark.j.abraham at gmail.com
Wed Sep 11 12:26:21 CEST 2013

On Wed, Sep 11, 2013 at 12:04 PM, Mirco Wahab
<mirco.wahab at chemie.tu-freiberg.de> wrote:
> On 11.09.2013 09:38, shahid nayeem wrote:
>> I checked in folder
>> /cygdrive/c/packages/gromacs-4.6.3/build/src/contrib/fftw/gmxfftw-prefix/lib/libfftw3.a
>> , this file exists but perhaps `src/gmxlib/cyggmx_d-8.dll' is not able to
>> locate it.
> Did you 'cmake' with -DGMX_PREFER_STATIC_LIBS=ON ?
> BTW, from time to time I installed cygwin (out of curiosity)
> and installed gromacs in it. The actual cygwin/64 (gcc 4.8)
> combined with gromacs 4.6.3 happened to be the first gromacs
> installation on cygwin after many years that is really usable.

4.5.x used to build fine for me out of the box on cygwin, but I'd
never attempt a real calculation with it.


> I used the fftw3 package that came with cygwin (I didn't
> use -DGMX_BUILD_OWN_FFTW=ON) and everything build fine
> (you'll need -DGMX_PREFER_STATIC_LIBS=ON). This fftw3 was
> build without any optimizations but if you don't need
> PME electrostatics, you don't have to care.
> If you need PME, then you'll have to download the fftw3
> to your cygwin home, build it manually (as Mark proposed)
> and install it to /usr/local where gromacs will find it.
> Regards
> M.
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