These are input scripts designed for use with the GPU package.

To run them, you must first build LAMMPS with the GPU package installed, following the steps explained in Section 2.3 of doc/Section_start.html and lib/gpu/README. An overview of building and running LAMMPS with the GPU package is given in Section 5.6 of doc/Section_accelerate.html. Note that you can choose the precision at which computations are performed on the GPU in the build process.

Note that lines such as this in each of the input scripts:

package gpu force/neigh 0 1 1

are set for running on a compute node with 2 GPUs. If you have a single GPU, you should comment out the line, since the default is 1 GPU per compute node.

The scripts can be run in the usual manner:

lmp_g++ < in.gpu.melt.2.5 lmp_g++ < in.gpu.melt.5.0 lmp_g++ < in.gpu.phosphate lmp_g++ < in.gpu.rhodo

mpirun -np 4 lmp_g++ < in.gpu.melt.2.5 mpirun -np 4 lmp_g++ < in.gpu.melt.5.0 mpirun -np 4 lmp_g++ < in.gpu.phosphate mpirun -np 4 lmp_g++ < in.gpu.rhodo

The first set of commmands will run a single MPI task using a single GPU (even if you have 2 GPUs).

The second set of commands will run 4 MPI tasks, with 2 MPI tasks per GPU (if you have 2 GPUs), or 4 MPI tasks per GPU (if you have a single GPU).