We are pleased to announce the availability of OpenMD version 2.2. This is primarily a performance and bug-fix release, but there are some new features that have been added to the code since the 2.1 release:

  • New non-bonded constraints can now be specified within a molecule
  • RNEMD statistics now give reasonable error bars based on 95% confidence intervals
  • The pAngle module in StaticProps can now use multiple selections or selection offsets to define vectors
  • Fixes to deal with deprecation of MPI C++ bindings in openmpi. We’ve reverted back to the C calls
  • Fixes for compilation with MPICH
  • Fixes to the g(r,θ) and g(r,ω) modules in StaticProps
  • Memory reporting and memory management fixes in the BlockSnapshotManager – this fixed correlation functions for very large trajectory files
  • Bond extension autocorrelation function (–bondcorr) was added to DynamicProps
  • Fixed BondType parser bugs
  • Made some of the information messages a bit less scary
  • Added some interesting builder samples
  • Started some internal work to migrate to git

Go grab it at the Download page!

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