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
lmp_mpi-gpu
binary instead of the MPI-only one. - Use a GPU potential style. Do one of the following:
- Append /gpu to the style name (e.g. pair_style lj/cut/gpu).
- Use the command
suffix gpu
. - On the command line, use the
-suffix gpu
.
- Detail the GPU request. Do one of the following:
- Near the beginning of your LAMMPS control script, use the command
package gpu Ngpu
. Since all Carbon GPU nodes have just one GPU per node, the Ngpu argument must be 1. - Add
-package gpu 1
to the command line options. This is perhaps preferred because you do not need to alter your input file.
- Near the beginning of your LAMMPS control script, use the command
- In the job file or qsub command line, request a node having a GPU, using
#PBS -l nodes=...:gpus=1
(referring to the number of GPUs per node).
Job file example
#PBS -l nodes=...:gpus=1 … mpirun … lmp_mpi-gpu -sf gpu -pk gpu 1 -in infile