Open jan-janssen opened 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
Example:
Error:
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