run

Run a number of MD steps according to the settings specified for the current run.

Syntax

This keyword only requires a single parameter, which is the number of steps to be run:

run <number_of_steps>

Example

To run one million steps, just write:

run 1000000

Caveats

• The number of steps should be compatible with some parameters in some other keywords.

• We can regard a run as a block of commands from the ensemble keyword to run:

  # the first run
  ensemble ...
  # other commands
  run ...
  
  # the second run
  ensemble ...
  # other commands
  run ...
  
  # the third run
  ensemble ...
  # other commands
  run ...