We are pleased to announce the release of OpenMD version 1.1.5. This version is a bugfix release, and is recommended for all users of OpenMD. New things include:
- Added the LangevinHull integrator and sample files.
- Added “hull” token to selection syntax
- BUGFIX: Added a check to make sure value matches data type of ForceField parameters
- BUGFIX: We now traverse the base chains for NON-bonded interactions as well as bonded. This allows one to specify Metal – non-Metal interactions based on base types instead of exact matches.
- Matched default Charges for OH and HO (Hydroxyl) to the values from OPLS paper.
- BUGFIX: Changed dumpwriter to synchronize file writing to avoid file descriptor issues on large machines (>1000 nodes).
- Added support for a stress correlation function.
- BUGFIX: fixed a rare cutoff bug in calc_eam_prepair_rho
- Added a staticProps module to compute the length of a nanorod
- PERFORMANCE: Updated the BlockSnapshotManager to use a specified memory footprint in constructor and not to rely on physmem and residentMem to figure out free memory. DynamicProps is the only program that uses the BlockSnapshotManager, so substantial changes were needed there as well.
- Fixed a clang compilation problem
- Added the ability to output particle potential in the dump files
- Added Momentum correlation function
- Imported changes from Vector from development branch.
- Added P4 order parameter to the computation done during director axis and P2 computation.
- Added support to print Thermal Helfand Moment in the stat file.
- Fixed typo in thermo.
- Added RNEMD integrator.
- Added vector source capability for the P2 order parameter in staticProps.