Use a small argon system to learn the structure-to-settings-to-execution-to-result path in MD Lab. This is a workflow exercise, not a validated physical study.
Sign in with the invited account and connect Your computer in Account. Keep its worker and Docker running.
Open MD Lab and create a project named Argon equilibration.
Import or build a small argon structure with a physically suitable periodic box. Check atom count, element identity, coordinates, box lengths, units, and atomic masses. An XYZ with Ar species or a LAMMPS data file with Masses works; a type-only dump has no mass for dynamics.
Retain the original structure file and record its source. A visual repeat does not add atoms to the simulation.
Review the simulation
Open the configuration drawer and choose Guided mode. Select the built-in Lennard-Jones model for Ar; do not use Generic parameters without recording their source.
Choose a short equilibration recipe. Inspect temperature, timestep, boundary conditions, random seed, unit system, potential parameters, and output interval.
Run browser preflight and read the generated LAMMPS input. Confirm it uses the intended structure and potential.
Execute once and inspect
Select Your computer and submit one run. Follow Queued and Running in the job record and check the worker connection.
If the worker is offline, reconnect it and wait for the queued job; do not submit a duplicate.
After completion, open the log, thermo data, trajectory, and retained input from the project. Check for LAMMPS errors and inspect whether temperature and energy behavior support the intended equilibration.
Completed means the process finished; it does not validate the force field, timestep, equilibration, or scientific conclusion.
Failure and recovery
For Failed, inspect the first meaningful LAMMPS error and saved input before changing settings.
For Cancelled, review the partial log and submit a new run only after the previous job reaches a final state.
For a missing trajectory, check output settings and retained artifacts. An empty viewer is not a physical result.