Changelog¶
Version 0.2.1¶
Improvements
- improve performance of force kernel for truncated pair interactions by about 10% due to inefficient use of the texture cache
Bug fixes
- fix regex benchmark scripts
- fix build failure with Boost C++ 1.53.0
- fix build failure with nvcc option -arch=sm_20 and CMake switch VERLET_DSFUN=FALSE
Version 0.2.0¶
Version 0.2.0 is a complete rewrite of branch 0.1.x, aiming at a modular code base. Most algorithms, in particular the actual MD simulation algorithms, have been kept.
This version features a slightly larger choice of potentials and NVT integrators, but it brings only rudimentary support for dynamic correlations functions.
Version 0.1.1¶
New features
- computation of shear viscosity
- displacement/mobility filters for dynamic correlation functions
Bug fixes
- fix build failure with CUDA 3.2
- fix build failure with Boost C++ 1.42
Version 0.1.0¶
The first release of HAL’s MD package, forming the basis for the preprint at http://arxiv.org/abs/0912.3824, later published in Comput. Phys. Commun. 182, 1120 (2011).