IMD |
Limitations of the current implemetationThe current implemetation of IMD has certain limitations, of which a user should be aware. Some of them are listed here, to avoid misunderstandings and errors. Most of them concern limited multiphase simulation capabilities. Certain ensembles and options do some initialization during startup. This is still the case for shock and laser. For a correct restart it may be necessary to change certain parameters. Atoms with negative numbers are not moved by certain integrators, but are rigidly moved when the sample is sheared or deformed in other ways. The set of atoms with negative numbers remains the same throughout the whole simulation. The type of interaction (pair potentials, EAM potentials, two- and three-body potentials, Coulomb potential) is global to an entire IMD executable. The potential tables can not be changed during a simulation. |