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glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
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Random Force output for Langevin Integrator #1299

Closed amir-abs closed 1 year ago

amir-abs commented 2 years ago

Description

Data of the random force term in the Langevin integrator can not be dumped into the output file in the current version. It can be one of the properties of the simulation objects that can be written as the output alongside velocities, positions, etc (that are already there!).

Proposed solution

This is the solution proposed by Joshua Anderson "In the TwoStepLangevin C++ class, add a method that computes and returns the random force array. In the Lanvegin Python class, add a property to access this array. " "See the code in the TwoStepLangevin class where it computes the random force and other places in the code that document this. You can also read our publications where we discuss the random number generation scheme used in HOOMD doi:10.1016/j.jcp.2011.05.021."

Additional context

Developer

Seeking interested developers!

github-actions[bot] commented 1 year ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

github-actions[bot] commented 1 year ago

This issue has been automatically closed because it has not had recent activity.