Commit a9cd6a63 by Danny Perez

Merge branch 'master' of https://gitlab.com/dannyperez/parsplice

parents 44c6aefc 30879bab
ParSplice is now under heavy development as part of the EXAALT project. Production quality EXAALT releases are expected to be available from Q4 2017.
Contributions are not requested at this point. In the future, contributions will be accepted through the EXAALT project.
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Copyright (c) 2016, Los Alamos National Security, LLC
All rights reserved.
Copyright 2016. Los Alamos National Security, LLC. This software was produced under U.S. Government contract DE-AC52-06NA25396 for Los Alamos National Laboratory (LANL), which is operated by Los Alamos National Security, LLC for the U.S. Department of Energy. The U.S. Government has rights to use, reproduce, and distribute this software. NEITHER THE GOVERNMENT NOR LOS ALAMOS NATIONAL SECURITY, LLC MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LIABILITY FOR THE USE OF THIS SOFTWARE. If software is modified to produce derivative works, such modified software should be clearly marked, so as not to confuse it with the version available from LANL.
Additionally, redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
3. Neither the name of Los Alamos National Security, LLC, Los Alamos National Laboratory, LANL, the U.S. Government, nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY LOS ALAMOS NATIONAL SECURITY, LLC AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL LOS ALAMOS NATIONAL SECURITY, LLC OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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The ParSplice code implements the Parallel Trajectory Splicing algorithm described in [1]. This method is part of the Accelerated Molecular Dynamics family of
techniques developed in Los Alamos National Laboratory over the last 16 years. These methods aim at generating high-quality trajectories of ensembles of atoms in materials.
ParSplice uses multiple independent replicas of the system in order to parallelize the generation of such trajectories in the time domain, enabling
simulations of systems of modest size over very long timescales. ParSplice includes capabilities to store configurations of the system, to generate and
distribute tasks across a large number of processors, and to harvest the results of these tasks to generate long trajectories. ParSplice is a management
layer that orchestrate large number of calculations, but it does not perform the actual molecular dynamics itself; this is done by external molecular dynamics
engines.
This is a reference implementation of ParSplice that is not recommended for use in production. ParSplice is now under heavy development as part of the EXAALT
project. Production quality EXAALT releases are expected to be available from Q4 2017.
[1] Danny Perez, Ekin D Cubuk, Amos Waterland, Efthimios Kaxiras, Arthur F Voter, Long-time dynamics through parallel trajectory splicing, Journal of chemical theory and computation 12, 18 (2015)
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