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@jngrad jngrad released this 26 Apr 15:08
4.0.2
9aa8b76

This bugfix release provides a number of corrections for the ESPResSo 4.0 line.

Please note that a sign error in tabulated interactions was fixed. Simulation scripts which worked around this problem might have to be changed.

Corrections for bugs that may harm simulation results:

  • A sign error in tabulated interactions was corrected such that the force equals the negative gradient of the potential. (#2519, #2520)
  • The flow field of the CPU lattice-Boltzmann implementation was deleted when aspects of the molecular dynamics cell grid were changed; E.g., when interactions, the skin or the parallelization setup were changed. ESPResSo now terminates with an error, when this happens. To avoid this, please setup the CPU lattice-Boltzmann after all other aspects of the system. The GPU LB is not affected in the 4.0 release, but was affected in the current development branch. (#2728, #2736)
  • Corrected the force acting on LB Boundaries for the case of agrid and density not equal to 1 (#2624).
  • Corrected the cutoff calculation for the soft sphere interaction. In the previous implementation, the offset parameter was ignored. (#2505)
  • The "three point coupling" of particles to the lattice-Boltzmann method has been removed. While it works in most environments, for some compilers the calculation gives wrong values. This is likely caused by undefined behavior. A corrected implementation is available in ESPResSo's development branch. It cannot be safely backported to 4.0.2, because the code has diverged too far. (#2516, #2517) Users who did not explicitly activate this coupling via couple="3pt" are not affected.
  • The velocity of existing particles was changed when setting or changing the simulation time step (#2480)

Further changes:

  • Fixed the electrokinetic Python interface (#2486)
  • Correction to the installation instructions for mac (#2510)
  • Corrected file permissions (#2470)
  • Minor corrections and extensions to the test suite (#2477, #2552)
  • Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for recent NVIDIA cards such as RTX 2080 (#2719).
  • Restored Mayavi visualizer's API-compatibility with OpenGL visualizer (#2751)
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