These are input scripts used to run versions of several of the benchmarks in the top-level bench directory using the GPU accelerator package. The results of running these scripts on two different machines (a desktop with 2 Tesla GPUs and the ORNL Titan supercomputer) are shown on the "GPU (Fermi)" section of the Benchmark page of the LAMMPS WWW site: lammps.sandia.gov/bench.

Examples are shown below of how to run these scripts. This assumes you have built 3 executables with the GPU package installed, e.g.

lmp_linux_single lmp_linux_mixed lmp_linux_double

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To run on just CPUs (without using the GPU styles), do something like the following:

mpirun -np 1 lmp_linux_double -v x 8 -v y 8 -v z 8 -v t 100 < in.lj mpirun -np 12 lmp_linux_double -v x 16 -v y 16 -v z 16 -v t 100 < in.eam

The "xyz" settings determine the problem size. The "t" setting determines the number of timesteps.

These mpirun commands run on a single node. To run on multiple nodes, scale up the "-np" setting.

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To run with the GPU package, do something like the following:

mpirun -np 12 lmp_linux_single -sf gpu -v x 32 -v y 32 -v z 64 -v t 100 < in.lj mpirun -np 8 lmp_linux_mixed -sf gpu -pk gpu 2 -v x 32 -v y 32 -v z 64 -v t 100 < in.eam

The "xyz" settings determine the problem size. The "t" setting determines the number of timesteps. The "np" setting determines how many MPI tasks (per node) the problem will run on. The numeric argument to the "-pk" setting is the number of GPUs (per node); 1 GPU is the default. Note that you can use more MPI tasks than GPUs (per node) with the GPU package.

These mpirun commands run on a single node. To run on multiple nodes, scale up the "-np" setting, and control the number of MPI tasks per node via a "-ppn" setting.

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If the script has "titan" in its name, it was run on the Titan supercomputer at ORNL.