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Bug in 4.2.0 checkpointing code


From: Jean-Noël Grad
Subject: Bug in 4.2.0 checkpointing code
Date: Sat, 24 Dec 2022 00:28:03 +0100
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Dear ESPResSo users,

It has come to our attention that the checkpointing mechanism was broken in release 4.2.0. When reloading the state of the system from a checkpoint file, if the DIPOLES feature is part of the myconfig file, the magnetic dipole moment overwrites the particle director, which causes non-magnetic particles to be all aligned along the z-axis. This bug breaks momentum conservation and can lead to nonphysical forces being applied in simulations where the particle director plays a role (ex: relative virtual sites, Gay-Berne potential, anisotropic particles, active particles, etc.). Since the default myconfig file contains DIPOLES, most ESPResSo users are affected. In addition, when reloading from a checkpoint file, the particle angular velocity in the body frame is sometimes calculated using a default-constructed quaternion instead of the particle quaternion.

These issues have been fixed in the python branch of ESPResSo (PR #4637) and will be fixed in the upcoming 4.2.1 bugfix release (PR #4611).

If you are using 4.2.0 and need checkpointing for simulations with the ROTATION feature, you can update ESPResSo 4.2.0 locally with the following git commands:

```sh
git remote add upstream https://github.com/espressomd/espresso.git
git fetch upstream pull/4611/head:pr-4611
git cherry-pick 992f093ce947b
```

We are sorry for the inconvenience.

Best regards,
Jean-Noël Grad



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