[Openmd-users] OpenMD version 1.1.2 released

[Dan Gezelter]

We are pleased to announce the release of OpenMD version 1.1.2. This version is largely a bugfix and performance release, and is recommended for all users of OpenMD. New things include:

• Fixed a bug with FCFLAGS in the configure script  (Thanks to Valery Weber for pointing this out)
• Fixed a configure script bug for qhull with C++ compilers 
• Fixed a bug with the conserved quantity in NPTxyz
• Performance enhancements in main force loop (replaced slow anint with floor & ceiling) (10-20% speedup!)

The new version can be downloaded as a tarball here:  http://openmd.net/releases/openmd-1.1.2.tar.gz
Or using svn by doing an svn update on the trunk.

Work also continues on a major rewrite of the low-level force routines.  This is slated for OpenMD version 2 (hopefully sometime in November).

 --Dan Gezelter

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  J. Daniel Gezelter
  Associate Professor of Chemistry
  Director of Graduate Admissions
  Department of Chemistry and Biochemistry
  251 Nieuwland Science Hall
  University of Notre Dame
  Notre Dame, IN 46556-5670

  phone:  +1 (574) 631-7595
  fax:    +1 (574) 631-6652
  e-mail: gezelter at nd.edu
  web:    http://www.nd.edu/~gezelter
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