Table Of Contents

Previous topic

Test suite

Next topic

Useful CMake cache variables

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 0.1.2

Improvements

  • fully support mobility filters for the VACF

Version 0.1.2

Improvements

  • revise documentation

Bug fixes

  • fix build failure with Boost C++ 1.46

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).