README
b73b7a82533clammm-master-deprecated

README
View Options

			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).