Minim

Overview

A C++ software library containing energy minimisation subroutines to find equilibium states of generic system potentials. These can utilise MPI parallelisation using built-in frameworks. This library can be used in conjuction with ELLib to perform more complex energy landscape methods.

Installation and use

Download the repository and call make in the root directory to compile the library.

To use in a program, include the minim.h header file and compile with the -lminim flag. For example: mpic++ -I$(MINIM)/include -L$(MINIM)/bin -lminim -DPARALLEL script.cpp -o run.exe

Refer to the examples folder for simple demonstrations of how to use the library.

Library structure

This library is split into several core components:

• Potential classes provide the interface for calculating the energy and gradient for a given set of coordinates, and includes any potential specific parameters.
• Minimiser classes are used to perform the energy minimisation.
• The State class is used to create systems consisting of a potential and a set of coordinates. These are the objects acted upon by the minimisation methods.
• Communicator classes are used to abstract away the MPI communication used in each State object.

Potential classes:

• LjNd: 2D and 3D Lennard-Jones particle potential.
• PhaseField: A phase-field potential for multicomponent fluid systems.
• BarAndHinge: A triangular mesh bar-and-hinge potential for simulating elastic surfaces.

Minimiser classes:

• Lbfgs: L-BFGS
• Fire: FIRE
• GradDescent: Gradient descent
• Anneal: Simulated annealing