			Run these examples as:

			mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1
			mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop2
			mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.hop1.end
			mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac

			mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1
			mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2
			mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1.end
			mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.sivac

			Note that more than 4 replicas should be used for a precise estimate
			of the activation energy corresponding to a transition.

			If you uncomment the dump command lines in the input scripts, you can
			create dump files to do visualization from via Python tools: (see
			lammps/tools/README and lammps/tools/python/README for more info on
			these Python scripts)

			python ~/lammps/tools/python/neb_combine.py -o dump.hop1.combine
			-b dump.nonneb.1
			-r dump.neb.*
			python ~/lammps/tools/python/neb_final.py -o dump.hop1.final
			-b dump.nonneb.1
			-r dump.neb.*

			produces:

			dump.hop1.combine = series of snapshots for all replicas together
			time = progression of NEB calculation
			dump.hop1.final = series of snapshots for final state of all replicas
			time = replica #

lammps/examples/neb/README
d1bbe9546c02lammm-devel

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