We are pleased to announce the release of OpenMD version 1.1. This version fixes a number of bugs and provides extended functionality for some of the utility programs. It is recommended for all users of OpenMD. New things include:
- Added a Progress bar to print out how long the simulation has remaining.
- Fixed ConvexHull code and added “select hull” as valid selection syntax.
- Fixed over-specificity in md-solvator and fixed installation bug.
- Fixed parameter typo for minimizer.
- Fixed gradients for minimization of rigid bodies
- Added EAM line for Art Voter’s aluminium potential
- Added NaN / INF detectors to DumpWriter and StatWriter
- Added a new correlation function (gofrz) to do slab-segregated g(r) calculations. This computes at g(r) for pairs while requiring the z coordinates of the two sites to be at fixed separations. The data is output in: r, z, g(r,z).
- Fixed a number of bugs in GhostBend and GhostTorsion.
- Fixed a bug in Torsion (and GhostTorsion) triggered by configurations with colinear atoms. The problem was discovered by Brett Donovan. Thanks, Brett!
- Added a new CosineBendType
- Updated the visitor architecture to make it easier to extend
- Updated Dump2XYZ to output velocities, forces, or vectors if requested.