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NEWS

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@@ -9,16 +9,16 @@ This release provides a number of corrections for the Espresso 4.0 line.
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We recommend that this release be used for all production simulations.
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Please note that a sign error in tabulated interactions was fixed.
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Simulation scripts which worked around this problem might have to be changed.
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Below, please find the list of changes. The numbers in brackets refer to
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Below, please find the list of changes. The numbers in brackets refer to
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ticket numbers on http://github.com/espressomd/espresso
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Corrections for bugs that may harm simulation results:
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* A sign error in tabulated interactions was corrected such that
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the force equals the negative gradient of the potential. (#2519,2520)
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* The flow field of the CPU lattice-Boltzmann implementation was deleted
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when aspects of the molecular dynamics cell grid were changed; E.g., when
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when aspects of the molecular dynamics cell grid were changed; E.g., when
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interactions, the skin or the parallelization setup were changed.
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ESPResSo now terminates with an error, when this happens.
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To avoid this, please setup the CPU lattice-Boltzmann after all
@@ -27,17 +27,17 @@ Corrections for bugs that may harm simulation results:
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* Corrected the force acting on LB Boundaries for the case of
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agrid and density not equal to 1 (#2624).
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* Corrected the cutoff calculation for the soft sphere interaction. In the
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* Corrected the cutoff calculation for the soft sphere interaction. In the
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previous implementation, the offset parameter was ignored. (#2505)
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* The "three point coupling" of particles to the lattice-Boltzmann method
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has been removed. While it works in most environments, for some compilers
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the calculation gives wrong values. This is likely caused by undefined
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behavior. A corrected implementation is available in
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behavior. A corrected implementation is available in
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ESPResSo's development branch. It cannot be safely backported to 4.0.2,
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because the code has diverged too far. (#2516, #2517)
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Users who did not explicitly activate this coupling via couple="3pt" are
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Users who did not explicitly activate this coupling via couple="3pt" are
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not affected.
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* The velocity of existing particles was changed when setting or changing
@@ -48,15 +48,16 @@ Further changes:
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* Fixed the electrokinetic Python interface (#2486)
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* Correction to the installation instructions for mac (#2510)
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* Corrected file permissions (#2470)
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* Minor corrections and extensions to the test suite (#2477, #2552)
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* Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for
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recent NVIDIA cards such as RTX 2080 (#2719).
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* Restore Mayavi visualizer's API-compatibility with OpenGL visualizer (#2751)
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* Restored Mayavi visualizer's API-compatibility with OpenGL visualizer
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(#2751)
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