[gmx-users] Gromacs in windows 7 with GPU

[Mirco Wahab]

On 24.02.2015 05:08, 라지브간디 wrote:
> I have a Windows 7 OS system which has i7, CPU @ 3.40GHz, 16 GB RAM and newly installed NVIDIA GeForce GX960 with 1 TB memory.
> Since i am familiar with gromacs in Linux system, i am not able to install in windows environment.
> Should i use cygwin or Visual Studio ? Though i tried Visual Studio using cmake (gui) but couldn't get success ( errors occurs while linking fftw3 or mkl).

Both, Visual Studio and Cygwin compilations work fine.
With Visual Studio, you are able to link against CUDA
and use the GPU. To link fftw3f under Visual Studio,
you have to build fftw3 first (or use the binaries
available there, which are, to my knowlegde, also
multithreaded but not sse2 optimized
http://www.fftw.org/install/windows.html
but should work fine anyway).

For Gromacs compilation under windows, don't bother
with mkl, just use the above fftw3 libraries which
you prepared according to the instructions there.
extract the source tree into, eg. somewhere/gromacs-4.6.7/

Then, open a Visual Studio x64 development Prompt
(inportant) and change into your empty build
directory.

  cd somewhere/gromacs-build

issue cmake (put the command below into "cmake.cmd" or similar):

  cmake -G "Visual Studio 12 Win64"           ^
   -DCMAKE_INSTALL_PREFIX="D:/Gromacs467"     ^
   -DCMAKE_PREFIX_PATH="D:/Usr/x64"           ^
   -DGMX_PREFER_STATIC_LIBS=ON                ^
   -DFFTWF_LIBRARY=D:/Usr/x64/lib/libfftwf-3.3.lib ^
   -DGMX_GPU=ON                               ^
    ..\gromacs-4.6.7

Then, if the above step went smooth, issue:

  devenv Gromacs.sln /build Release            ^
     /project ALL_BUILD /projectconfig Release ^
     /project INSTALL

in the build directory (the ^ are line continuations)

Regards

M.