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 the PAFI code which distributes multiple LAMMPS workers in parallel to compute and collate fix pafi averages, allowing the calculation of free energy barriers and minimum free energy paths. 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 LAMMPS documentation for more details