lammps/examples/nebb956107fc6f1lammps-icms
lammps/examples/neb
b956107fc6f1lammps-icms
neb
neb
README
README
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
Create dump files to do visualization from as: (see lammps/tools/README for more info on these Python scripts)
python ~/lammps/tools/python/neb1.py dump.hop1.a 3 tmp.dump.* python ~/lammps/tools/python/neb2.py dump.hop1.b tmp.dump.*
dump.hop1.a = series of snapshots for all replicas together
time = progression of NEB calculation
dump.hop1.b = series of snapshots for final state of all replicas
time = replica #
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