ABINIT MD (Subskill)
Scope
This skill prepares MD tasks only.
It should generate:
- MD-capable ABINIT input
- ensemble/integrator/thermostat controls
- trajectory/output policy
It should not submit or execute jobs.
Must provide
- structure input
- pseudopotential set choice
- timestep and number of steps
- ensemble intent (
NVE/NVT/NPT) - temperature/pressure control policy
Usually should be explicit
- initial velocity policy
- output stride for energies/trajectory
- charge/spin and SCF policy
Expected output
- MD-task input layout
- MD control summary and assumptions
- unresolved choices for confirmation
- handoff note to
dpdisp-submitif execution is requested