ChangeLog

2015-present: Complete rewrite and rebrand as the PuReMD Reactive Molecular Dynamics (PuReMD) code.
- Added OpenMP code.
- Added optimized solvers for fluctuating charge models.
- Added fluctuating charge models (electronegativity equalization [EE],
  atom-condensed Kohn-Sham approximated to second order [ACKS2]).
- Removed partial single GPU CUDA implentation (to be rewritten).
- Added MPI+HIP code (ported MPI+CUDA code via ROCm hipify tool, fixed porting issues).
- Added APIs and library builds for interfacing with other codebases (AmberMD).
- Added QM/MM functionality (shared-memory codes).
- Added transactional memory module in MPI and GPU codes to avoid hard-coding
  memory limits of data structures.
- Contributed many bugfixes and performance improvements.


2010: Version puremd_rc_1003 of the Purdue ReaxFF Molecular Dynamics (PuReMD) code. This code
      was previously available for download on the Purdue website and contained
      several versions: serial (sPuReMD), MPI (PuReMD), single GPU CUDA (PuReMD-GPU),
      and MPI+CUDA (PG-PuReMD).

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