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Preventing users from updating the box size
From: |
Jean-Noël Grad |
Subject: |
Preventing users from updating the box size |
Date: |
Mon, 4 Mar 2024 19:44:58 +0100 |
User-agent: |
Mozilla Thunderbird |
Dear users,
When need your feedback on a significant change to ESPResSo 4.2.2.
When manually changing the system.box_l property, particles positions
are incorrectly updated. We do not think we can address the bug in a way
that would satisfy all users, because different features are affected in
different ways. For example, increasing the box size while leaving the
particle at their current position can change the number of clusters and
introduce jumps in the energy curve (when non-bonded interactions are
active). Folding and then unfolding coordinates with the new box size
can introduce artifacts due to Lees-Edwards boundary conditions.
Trajectories in unfolded coordinates and position auto-correlation
functions can be affected too.
We think the easiest way to address this issue is to prevent users from
changing the box_l value when particles are in the system. The box size
can still be changed via `system.change_volume_and_rescale_particles()`,
although with a significant performance penalty due to 3 consecutive
retunings (one for each direction).
If you have written simulation scripts that change box_l while particles
are still present in the system, and cannot adapt the code to use the
rescale algorithm, please let us know on the mailing list or in issue
#4834 (https://github.com/espressomd/espresso/issues/4834) until **March
18, 2024**. If we do not hear from you until then, we will make the
box_l non-writeable when particles are present in ESPResSo 4.2.2 and the
development branch.
Best,
JN
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