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 #
1d9d6f9241