0. Prerequisites:
- OpenMM (included in the binary release)
- - NVIDIA CUDA libraries (version >=3.0);
+ - 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
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 GROAMCS
+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:
If there are other OpenMM versions installed, make sure that the
supplied libraries have preference when running mdrun-gpu.
-Also, make sure that the CUDA libraries installed match the version
-of CUDA with which GROMACS-GPU is compiled.
+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
* INSTALLING FROM SOURCE DISTRIBUTION:
GROMACS-GPU uses a cmake build-generator and makefiles on unix.
-This means your normal installation actions are limited to:
+All you have to do is run:
cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF
make mdrun