			Run these examples as:

			mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop1
			mpirun -np 4 lmp_linux -partition 4x1 -in in.neb.hop2
			mpirun -np 3 lmp_linux -partition 3x1 -in in.neb.sivac

			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
e7e5ba4e4688lammps-icms

README
View Options