Run an example constrained sample for USER-PAFI calculation Author: Thomas Swinburne, CNRS / CINaM, Marseille swinburne@cinam.univ-mrs.fr tomswinburne.github.io PAFI performs constrained force averages on hyperplanes to a reference pathway in order to compute unbiased free energy barriers Paper: T. D. Swinburne and M. C. Marinica Unsupervised calculation of free energy barriers in large crystalline systems Physical Review Letters 276, 1 2018 Also see https://github.com/tomswinburne/pafi/ for PAFI++ code which uses the USER-PAFI package when loading LAMMPS as a C++ library To compile: make yes-user-misc # for PAFI make yes-manybody # for EAM potential make machine # for binary (machine= e.g. mpi) To run the example from this folder: ``` mpirun -np NPROCS /path/to/lammps/src/lmp_machine -in in.pafi ``` To generate your own path, please see the PAFI++ documentation for more details