[gmx-users] Re: cygwin_mpi_gmx installation

[Mirco Wahab]

On 12.04.2013 20:20, Szilárd Páll wrote:
> On Fri, Apr 12, 2013 at 3:45 PM, 라지브간디 <rajiv at kaist.ac.kr> wrote:
>> Can cygwin recognize the CUDA installed in win 7? if so, how do i link them ?
>
> Good question, I've no idea whether it can as I myself have never
> built GROMACS with CUDA on cygwin neither have I heard of anyone else
> do that. What I can safely state is that the native Win builds with
> non-cygwin CMake and MSVC as a compiler do work with with a variety of
> generators: nmake, ninja, and VS.
>
> However, it would be very useful to know whether/how it is possible to
> detect CUDA with CMake a build GROMACS with GPU acceleration on
> cygwin. Perhaps someone else on the list with more cygwin experience
> could help out with tips or even try to build with CUDA.

CUDA compilation cannot use cygwin's gcc afaik for now. It *might*
be  possible to *link* somethin Win64-Cuda into Cygwin64, but to my
knowledge, nobody succeeded so far in this.

Resumé: No CUDA acceleration for Gromacs under Cywin32/Cygwin64
(which corresponds to -DGMX_GPU=OFF).

>> cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=C:\Program Files\NVIDIA GPU Computing Toolkit\CUDA
>
> The whitespaces will need special treatment, AFAIR putting quotes
> around the path (or simply copying the directory to C:\CUDA) should
> work. Alternatively, you could try to put nvcc in your path, than
> CMake should be able to do the path handling magic.

gcc and spaces in paths is a show stopper. The toolchain doesn't usually
work well  (if at all) if spaces in paths are present.

I checked today the new Cygwin64, the distribution which contains gcc
4.8.0 and fftw3f 3.3.3, with gromacs. *It builds fine* (aside from the
known warnings from gcc 4.8.0). The first time I saw a working 64 bit
gromacs under Cygwin. The provided fftw3f doesn't have a SIMD mode,
but hey ..

cmake -DCMAKE_INSTALL_PREFIX=/opt/gromacs461 -DGMX_PREFER_STATIC_LIBS=ON 
-DGMX_GPU=OFF ../gromacs-4.6.1

Regards

M.