9a71efc5d5
NEB was not working fine when using multiple proc per replica and the keywords last/efirst or last/efirst/middle I have corrected this in the enclosed fix_neb.cpp I also slightly modified the nudging for this free end so that it would be applied only when the target energy is larger than the energy. Anyway if the target energy is lower than the energy, the replica should relax toward the target energy without adding any nudging. I also modified the documentation according to this change.
This is the LAMMPS software package. LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. ---------------------------------------------------------------------- LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). The primary author of the code is Steve Plimpton, who can be emailed at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has more information about the code and its uses. The LAMMPS distribution includes the following files and directories: README this file LICENSE the GNU General Public License (GPL) bench benchmark problems couple code coupling examples using LAMMPS as a library doc documentation examples simple test problems lib libraries LAMMPS can be linked with potentials interatomic potential files python Python wrapper on LAMMPS as a library src source files tools pre- and post-processing tools Point your browser at any of these files to get started: doc/Manual.html the LAMMPS manual doc/Section_intro.html hi-level introduction to LAMMPS doc/Section_start.html how to build and use LAMMPS doc/Developer.pdf LAMMPS developer guide