Package hoomd_script

Base module for the user-level scripting API. More...

Packages
package	analyze
	Commands that analyze the system and provide some output.
package	bond
	Commands that specify bond forces.
package	dump
	Commands that dump particles to files.
package	force
	Other types of forces.
package	globals
	Global variables.
package	group
	Commands for grouping particles.
package	init
	Data initialization commands.
package	integrate
	Commands that integrate the equations of motion.
package	pair
	Commands that create forces between pairs of particles.
package	update
	Commands that modify the system state in some way.
package	wall
	Commands that specify wall forces.
Functions
def	run
	Runs the simulation for a given number of time steps.

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Detailed Description

Base module for the user-level scripting API.

hoomd_script provides a very high level user interface for executing simulations using HOOMD. This python module is designed to be imported into python with "from hoomd_script import *"

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Function Documentation

def hoomd_script.run	(		tsteps,
			profile = False
	)

Runs the simulation for a given number of time steps.

Parameters:

	tsteps	Number of timesteps to advance the simulation by
	profile	Set to true to enable detailed profiling

Examples:

 run(1000)
 run(10e6)
 run(10000, profile=True)

Execute the run() command to advance the simulation forward in time. During the run, all previously specified analyzers, dumps, updaters and the integrators are executed every so many time steps as specified by their individual periods.

After run() completes, you may change parameters of the simulation (i.e. temperature) and continue the simulation by executing run() again. Time steps are added cumulatively, so calling run(1000) and then run(2000) would run the simulation up to time step 3000.

run() cannot be executed before the system is initialized. In most cases, it also doesn't make sense to execute run() until after pair forces, bond forces, and an integrator have been created.

When profile is True, a detailed breakdown of how much time was spent in each portion of the calculation is printed at the end of the run. Collecting this timing information can slow the simulation on the GPU by ~5 percent, so only enable profiling for testing and troubleshooting purposes.