INSTALL-GPU

                    Welcome to GROMACS-GPU!

Note: Detailed, step-by-step installation instructions as 
well as additional information are available on the website 
http://www.gromacs.org/gpu


* INSTALLING FROM BINARY DISTRIBUTION:

0. Prerequisites: 
    - OpenMM (included in the binary release)
    - NVIDIA CUDA libraries (version >=3.1);
    - NVIDIA driver (for details on compatiblity consult
	  http://www.nvidia.com/Download/index5.aspx);
    - NVIDIA CUDA-enabled GPU (for compatiblity list see 
	  http://www.gromacs.org/gpu).


1. Download and unpack the binary package for the respective 
OS and architecture. Copy the content of the package to your 
normal GROMACS installation directory (or to a custom location). 
Note that as the distributed Gromacs-GPU packages do not contain 
the entire set of tools and utilities included in a full GROMACS 
installation. Therefore, it is recommended to have a ≥v4.5 
standard Gromacs installation along the GPU accelerated one.
e.g. on unix: 

tar -xvf gromacs-4.5-GPU.tar.gz
cp -R gromacs-4.5-GPU/* PATH_TO_GROMACS_INSTALLATION


2. Add the openmm/lib directory to your library path, e.g. in bash:

export LD_LIBRARY_PATH=PATH_TO_GROMACS/openmm/lib:$LD_LIBRARY_PATH

If there are other OpenMM versions installed, make sure that the 
supplied libraries have preference when running mdrun-gpu. 
Also, make sure that the installed CUDA libraries match the version 
of CUDA with which GROMACS-GPU has been compiled.


3. Set the OPENMM_PLUGIN_DIR environment variable to contain the path 
to the openmm/lib/plugins directory, e.g. in bash:

export OPENMM_PLUGIN_DIR=PATH_TO_GROMACS/openmm/lib/plugins


4. At this point, running the command: 

PATH_TO_GROMACS/bin/mdrun-gpu -h 

should display the standard mdrun help which means that all the 
necessary libraries are accessible.



* INSTALLING FROM SOURCE DISTRIBUTION:

GROMACS-GPU uses a cmake build-generator and makefiles on unix. 
All you have to do is run:

cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF 
make mdrun
make install-mdrun



* ARE YOU STILL HAVING PROBLEMS?

Post it to the GROMACS mailing lists. We read these on a regular basis,
and in many cases another user might already be familiar with the
task you're trying to perform!