OVERVIEW.rst

Overview

Example input text file

.. literalinclude:: tutorial/example.txt

This text input file is explained in detail in the first :doc:`tutorial <tutorial/tutorial>`.

How to learn more

• Review the :doc:`first <tutorial/tutorial>` and :doc:`second tutorial<tutorial/launch>`.
  • Copy/paste or use the URL to find the code (e.g., https://pages.nist.gov/feasst/tutorial/launch.html is $HOME/feasst/tutorial/launch.py).
  • See python launch.py --help (e.g., adjust --feasst_install or --hours_terminate).
• Find :doc:`tutorial/README` that are closest to what you would like to accomplish.
• Reproduce the expected result of those :doc:`tutorial/README`.
• To modify :doc:`tutorial/README` to accomplish your goals, refer to the :doc:`../plugin/text_interface` documentation.
• Compare the energy of a :doc:`reference configuration<plugin/monte_carlo/tutorial/tutorial_0_ref_configs>` with a trusted source to ensure the model, :doc:`/particle/README` return an expected result.
• :doc:`/CONTACT` us.

Features

The features available in the :doc:`/plugin/text_interface` are summarized as follows:

Monte Carlo simulation techniques

• Metropolis
• Wang-Landau
• Transition-matrix
• Mayer-sampling

Thermodynamic ensembles

• Microcanonical ensemble
• Canonical ensemble
• Grand-canonical ensemble
• Temperature and growth expanded ensembles
• Gibbs ensemble

Interaction potentials

• Lennard-Jones and Mie with cut/force shift and corrections
• Hard spheres and square wells
• Patchy and anisotropic particles
• Yukawa and charged interactions
• Ewald summation and 2D slab correction
• Bonds, angles and dihedrals
• TraPPE small molecules and n-alkanes
• Slab, cylindrical and spherical confinement
• Cell list and neighbor list

Monte Carlo trials

• Translation, rotation, crankshaft and pivot
• Rigid cluster rotation and translation
• Configurational bias transfers and partial regrowth
• Dual-cut configurational bias
• Aggregation volume bias
• Reptation
• Branches

Modern software

• Interface as text input, C++ or Python module
• Server interface to C++ or Python clients
• OpenMP parallelization and prefetching
• Checkpoint files to save, restart and analyze simulations

Troubleshooting install

Please :doc:`/CONTACT` us if you run into an issue not listed below.

Ubuntu 18, 20, 22, 24 and Rocky 8 and 9

• We are not aware of any install issues with these OS.

Ubuntu 16

• Update to CMake 3 (https://cmake.org/download/)

CentOS 7

CMake version is usually too old. Try the command cmake3 instead of cmake.

Cray (NERSC CORI)

• OpenMP functions may not work unless the cray programming environment is disabled.

macOS Mojave

• for omp, try brew install libomp

Windows 10

• Install Windows subsystem for Linux (Ubuntu 16)
• See Ubuntu 16

Documentation for a specific version of FEASST

You can access the documentation of a specific version of FEASST as follows.

git clone https://github.com/usnistgov/feasst.git
cd feasst
git checkout nist-pages
git log
# find the commit of your version from git log
# (e.g., 0.19.0 is a50b4fe943832f012373f23658a9497990d70d21)
git checkout a50b4fe943832f012373f23658a9497990d70d21
google-chrome index.html