[gmx-users] Gromacs-4.6 installation on cygwin problem

[Mirco Wahab]

On 13.03.2013 19:31, neshat haq wrote:
> It would be great help ....please elaborate the steps.
> I am installing the gromacs-4.6 on my desktop mostly for the analysis
> purpose.

Neshat, if you have x64 windows machine, I'd recommend to build
a windows-64-version of Gromacs. You can do this with the Visual
Studio 10 Express (no cost) plus the Visual Studio SDK 7.1 (no cost).

This will give you
- a stable and fast 64-bit executable
- aworking gpu-computation supporting (verlet) mdrun
   if you happen to have a recent Nvdidia graphics card
   and CUDA5 installed.

If you got the SDK 7.1 installed, open the native x64 command
prompt (Windows SDK 7.1 x64 Release Win7), cd to the directory
above the un-packed Gromacs  directory and type:

mkdir gromacs-build
cd gromacs-build

cmake -G "Visual Studio 10 Win64"                ^
  -DCMAKE_INSTALL_PREFIX="D:/Gromacs461"          ^
  -DCMAKE_PREFIX_PATH="D:/Usr/x64"                ^
  -DFFTWF_LIBRARY=D:/Usr/x64/lib/libfftwf-3.3.lib ^
  -DGMX_GPU=ON                                    ^
   ..\gromacs-4.6.1

followed (on success) by:

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

The last line of the build process should read "0 errors" or similar.
Then, you should setup the environment variables necessary
for Gromacs - this works by registry script:

File "Gromacs461-reg-D.reg"

---- 8< ---- cut here ----------------
Windows Registry Editor Version 5.00

[HKEY_CURRENT_USER\Environment]
"GMXBIN"="D:\\Gromacs461\\bin"
"GMXLIB"="D:\\Gromacs461\\share\\gromacs\\top"
"GMXDATA"="D:\\Gromacs461\\share\\gromacs"
"GMXLDLIB"="D:\\Gromacs461\\lib"
"GMXMAN"="D:\\Gromacs461\\share\\man"
---- 8< ------------------------------

And to your windows PATH, the gromacs bin directory
has to be added:

   PATH=%PATH%;D:\GROMACS461

This can be done conveniently by a tool (lookup RapidEE).

Of course, you'll need a windows-build fftw3f lib there
too (e.g., located in D:/Usr/x64/lib). This is another story,
but I could mail you one ;-)

Regards

M.