Level 2: Fine control

The user at level 2 can use the full Simulation interface to control many details of the simulation. Here we present, mostly in the form of python code-snippets, some of the more advanced aspects of the interface, though without trying to present a complete documentation. The next step is to look on the RUMD web-page (rumd.org) under “example scripts” for ideas about how to get the most out of RUMD.

Subsections

Controlling how the simulation run is divided into blocks
Controlling what gets written to energies and trajectory files
Changing the sample volume within the script
Options for Run: Restarting a simulation, suppressing output, continuing output
Getting optimum performance via the autotuner