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LAMMPS molecular dynamics calculation fail with `ERROR: Attempting to rescale a 0.0 temperature (src/velocity.cpp:719)` #35

Open jan-janssen opened 6 months ago

jan-janssen commented 6 months ago

Example: 

from pyiron_atomistics import Project
pr = Project("test")
job = pr.create.job.Lammps("lmp")
job.structure = pr.create.structure.ase.bulk("Al"
job.calc_md(temperature=100.0)
job.run()

Error:

ERROR: Attempting to rescale a 0.0 temperature (src/velocity.cpp:719)

Solution: This is caused by just having a single atom in the simulation cell. Nicely explained by https://matsci.org/t/error-in-creating-initial-velocities/31348