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.
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