Getting started

Five steps take you from nothing to a watched run. Each links to the page with the details.

1. Install the app. Download it from the download section and open it. It starts verlet-agent in the background and adds your computer as the local environment. See Install.

2. Pick where simulations run. Your computer works as it is. To use a workstation or a cluster login node, open Environments → Add environment, enter the SSH host you already use, and verlet installs its runtime in your home there. See Run on a remote machine.

3. Get an engine executable. Each environment is scanned for executables; a machine is ready once one is verified. If none is found, Set up the engine on the environment and create a build from a template: verlet compiles it in your home with Spack, without sudo. See Prepare a machine. LAMMPS is the engine supported today.

4. Create a simulation. On Simulations → New simulation, point verlet at an existing input, or describe the system and press Draft with the agent. Either way the input is checked with your executable before it becomes version 1. The agent needs a language model: set one under Settings → Agent model. See Write a script with the agent.

5. Run and watch. Press Run, choose the version, environment, executable and ranks. The run page shows thermo, speed, time left and resources as they arrive, and the outputs when it ends. See Monitor a run.

Tip

Edits go through the Script tab. Completion and help come from the engine’s manual, and Save checks the input first; a new version is only made when the check passes.

Then

• Your first simulation walks through a worked example.
• Compare two runs to see what a change did.
• Profile a run to see where the time goes.