[gmx-users] Installing Gromacs 4.6.3 using Cygwin

chem grad kelly.summers at usask.ca
Fri Dec 13 18:02:18 CET 2013

Thank you so much!

Gromacs seems to be installed properly now.

From: Mirco Wahab [via GROMACS] [ml-node+s5086n5013279h17 at n6.nabble.com]
Sent: Thursday, December 12, 2013 3:25 AM
To: Summers, Kelly
Subject: Re: Installing Gromacs 4.6.3 using Cygwin

On 11.12.2013 17:48, chem grad wrote:

> I am new to both Cygwin and Gromacs, so I apologize in advance if this error
> is do to my computing ignorance. I downloaded the gromacs-4.6.3.tar.gz file
> and tried to follow the 'Quick and Dirty Installation Instructions' to
> install Gromacs 4.6.3 on my new Windows 8 machine, but encountered a couple
> snags.
> src/gmxlib/CMakeFiles/gmx.dir/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRF_VdwNone_GeomW4W4_avx_256_single.c.o
> make[2]: *** No rule to make target
> '//cygdrive/c/Cygwin/home/kelly/Gromacs/gromacs-4.6.3/build/src/contrib/fftw/gmxfftw-prefix/lib/libfftw3f.a',
> needed by 'src/gmxlib/cyggmx-8.dll'.  Stop.

Simple answer: use the fftw3-3.3.3 that comes with your
cygwin/64-distribution. Gromacs will find and use it.
The performance of this fftw3 (it lacks SSE2) should be
close to the one you'd compile for yourself on the machine
(I tested both).

Otherwise: download and compile fftw3 in cygwin and use
this local build for Gromacs. GMX_BUILD_OWN_FFTW doesn't
seem to work for now in cygwin.

If you are interested, I could provide detailed instructions
for both fftw3 and Gromacs on cygwin/64.



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