Changelog

Version 1.0-alpha5

Breaking changes

  • increase minimal required version of the CUDA SDK to 5.0 (Nicolas Höft)

Bug fixes

  • fix build with up-to-date versions of build tools and third-party libraries: (Daniel Kirchner, Nicolas Höft)
  • minor fixes in exemplary simulation scripts (Felix Höfling, Nicolas Höft)

New features

  • release the software under the terms of the LGPL-3+ license (Felix Höfling)
  • find additional Lua scripts in the directory of the simulation script, which allows factoring out common functions or definitions, e.g., of interaction potentials (Felix Höfling)
  • add function to_particle() to particle groups, which convert the selected particles to an instance of halmd.mdsim.particle (Nicolas Höft)

Improvements

  • drop restriction on minimal number of Verlet neighbour cells (fall back to no binning upon neighbour list construction) (Nicolas Höft)
  • builds with standard CMake ≥ 2.8.12, the patch for native CUDA support is not needed anymore (Daniel Kirchner)
  • support version 7.5 of the CUDA SDK (Daniel Kirchner)
  • increase default CUDA compute capability to 2.0 (older hardware is still supported with CUDA SDK ≤ 6.0) (Daniel Kirchner)

Version 1.0-alpha4

Breaking changes

  • Lua scripts in examples/liquid: rename option “–trajectory” to “–input” (Felix Höfling)

Bug fixes

  • fix native build for Fermi and Kepler GPUs (compute capability ≥ 2.0) (Nicolas Höft)
  • fix build with Boost ≥ 1.57.0 (Nicolas Höft)
  • compatibility with HDF5 ≥ 1.8.14 (Nicolas Höft, Felix Höfling)

New features

  • add function halmd.random.shuffle(), which allows one, e.g., to setup well-stirred fluid mixtures (Felix Höfling)

Improvements

  • documentation: new sections “Recipes” and “Publications” (Felix Höfling)
  • support version 6.0 of the CUDA SDK (Nicolas Höft)
  • support both Lua 5.1 and Lua 5.2 (built without compatibility flags) (Nicolas Höft)

Version 1.0-alpha3

Breaking changes

  • mdsim/particle: make space dimension mandatory (Felix Höfling)
  • mdsim/potentials: move to sub-namespace “pair” (Felix Höfling)

Bug fixes

  • potentials: fix uninitialised memory for energy shift (host only) (Nicolas Höft)
  • integrators: make Nosé–Hoover thermostat working again (Felix Höfling)
  • compile and build against Boost C++ 1.56 (Felix Höfling)

New features

  • tensor-valued custom dynamic correlation functions (Felix Höfling)

Improvements

  • packages.mk: more robust installation of prerequisites (Felix Höfling)
  • documentation: installation instructions, minor fixes (Felix Höfling)

Internal changes

  • move from boost::{array,tuple} to std::{array,tuple} (Nicolas Höft)
  • mdsim/box: fix failing unit test (Nicolas Höft)

Version 1.0-alpha2

Improvements

  • drop submodule Boost.Log and use library shipped with Boost ≥ 1.55 (Nicolas Höft)
  • integrators: reduce memory access gives a 10-20% performance gain (GPU only) (Felix Höfling)
  • documentation: new benchmark results, minor fixes and updates (Felix Höfling, Nicolas Höft)

Bug fixes

  • integrators: fix missing update of box image data (GPU only) (Felix Höfling)

Version 1.0-alpha1

Substantial development (1225 commits!) happened since version 0.2.1 with contributions from Peter Colberg, Felix Höfling, and Nicolas Höft.

Most important changes

  • completed the switch from a monolithic to a modular design
  • modules are exposed through a Lua API
  • simulations are defined and steered by either custom or shipped Lua scripts
  • dynamic correlation functions can be customised
  • H5MD format (version 1.0) for input and output files
  • face lift of the website

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 0.1.3

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).