HPC/Applications/lammps/Package GPU
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Package GPU
- Provides multi-threaded versions of most pair styles, all dihedral styles and a few fixes in LAMMPS; for the full list:
- In your browser, open http://lammps.sandia.gov/doc/Section_commands.html#comm
- Search for the string /cuda.
- Supports one physical GPU per LAMMPS MPI process (CPU core).
- Multiple MPI processes (CPU cores) can share a single GPU, and in many cases it will be more efficient to run this way.
Usage
- Use the command
package gpu
near the beginning of your LAMMPS control script. Since all Carbon GPU nodes have just one GPU per node, the first two arguments (called first and last) must always be zero; the split argument is not restricted. - Do one of the following:
- Append /gpu to the style name (e.g. pair_style lj/cut/gpu).
- Use the suffix gpu command.
- On the command line, use the -suffix gpu switch.
- In the job file or qsub command line, request a GPU
#PBS -l nodes=...:gpus=1
(referring to the number of GPUs per node). - Call the
lmp_openmpi-gpu
binary.
Input file examples
package gpu force 0 0 1.0 package gpu force 0 0 0.75 package gpu force/neigh 0 0 1.0 package gpu force/neigh 0 1 -1.0
… pair_style lj/charmm/coul/long/gpu 8.0 10.0
Job file example
#PBS -l nodes=...:gpus=1 … mpirun … lmp_openmpi-gpu -in infile