Asap version 2.18
New features in Asap version 2.18
- New potentials: Lennard-Jones and Brenner potentials.
- New parallelization paradigm: Multi-threading (shared memory parallelization) on multi-CPU machines. Can be combined with "old-fashioned" message-passing parallelization. The main purpose it to make it possible to run simulations on all processors on a single machine without the trouble usually associated with atoms migrating between processors in a parallel simulation.
- A new module for doing Radial Distribution Functions.
- Optimizations for Monte Carlo simulations, although the performance is not yet impressive.
- Numerous small improvements and bug fixes, including
- The periodicity can now be changed on the fly.
- If extra neigborlist objects were created, they might corrupt the one used by the potential.
- SetUnitCell() with the fixed=True optional argument would cause some atoms to move wildly.
- A script for running parallel simulations on Niflheim.