[gmx-users] Re: Gromacs 4.6 Installation under Cygwin

[Mirco Wahab]

Hi Mike

On 25.02.2013 17:25, toma0052 at umn.edu wrote:
> ...
> Estimated maximum distance required for P-LINCS: 0.810 nm
> ...
> Domain decomposition grid 4 x 2 x 1, separate PME nodes 0

Do your runs use PME and/or P-LINCS?

Maybe you could point out the problem by disabling
each or both in yout .mdp file?

I tested some systems (without PME) on cygwin/gmx
4.6 that worked ok. Probably glitches with the
cygwin-provided fftw3?

Maybe you could try to compile fftwf 3.3.3
in single precision from source and link it to
your gromacs build.
http://www.fftw.org/fftw3_doc/Installation-on-Unix.html#Installation-on-Unix



M.