-
Notifications
You must be signed in to change notification settings - Fork 189
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Checkpointing does not preserve particle director #4633
Comments
The magnetic dipole overwrites the quaternion during checkpointing, yikes! This regression was introduced in 4.2.0. While I write the bugfix, you can disable feature |
kodiakhq bot
added a commit
that referenced
this issue
Dec 23, 2022
Fixes #4633 Release 4.2.0 introduced a regression that causes checkpoint files to overwrite the particle quaternion/director by a unit vector pointing along the z direction, when the `DIPOLES` feature is part of the myconfig file. This leads to incorrect trajectories when reloading a simulation from a checkpoint file, if the particle director plays a role in the simulation (ex: relative virtual sites, Gay-Berne potential, anisotropic particles, active particles, etc.). Since the default myconfig file contains `DIPOLES`, most ESPResSo users are affected. Description of changes: - write new checkpointing logic to avoid overwriting the particle director with the particle dipole moment - add checks to verify particle properties are correctly reloaded from a checkpoint file - fix regressions in the checkpointing tests
Likewise, the angular velocity |
jngrad
pushed a commit
to jngrad/espresso
that referenced
this issue
Dec 23, 2022
Fixes espressomd#4633 Release 4.2.0 introduced a regression that causes checkpoint files to overwrite the particle quaternion/director by a unit vector pointing along the z direction, when the `DIPOLES` feature is part of the myconfig file. This leads to incorrect trajectories when reloading a simulation from a checkpoint file, if the particle director plays a role in the simulation (ex: relative virtual sites, Gay-Berne potential, anisotropic particles, active particles, etc.). Since the default myconfig file contains `DIPOLES`, most ESPResSo users are affected. Description of changes: - write new checkpointing logic to avoid overwriting the particle director with the particle dipole moment - add checks to verify particle properties are correctly reloaded from a checkpoint file - fix regressions in the checkpointing tests
jngrad
pushed a commit
to jngrad/espresso
that referenced
this issue
Dec 23, 2022
Fixes espressomd#4633 Release 4.2.0 introduced a regression that causes checkpoint files to overwrite the particle quaternion/director by a unit vector pointing along the z direction, when the `DIPOLES` feature is part of the myconfig file. This leads to incorrect trajectories when reloading a simulation from a checkpoint file, if the particle director plays a role in the simulation (ex: relative virtual sites, Gay-Berne potential, anisotropic particles, active particles, etc.). Since the default myconfig file contains `DIPOLES`, most ESPResSo users are affected. Description of changes: - write new checkpointing logic to avoid overwriting the particle director with the particle dipole moment - add checks to verify particle properties are correctly reloaded from a checkpoint file - fix regressions in the checkpointing tests
jngrad
pushed a commit
to jngrad/espresso
that referenced
this issue
Dec 23, 2022
Fixes espressomd#4633 Release 4.2.0 introduced a regression that causes checkpoint files to overwrite the particle quaternion/director by a unit vector pointing along the z direction, when the `DIPOLES` feature is part of the myconfig file. This leads to incorrect trajectories when reloading a simulation from a checkpoint file, if the particle director plays a role in the simulation (ex: relative virtual sites, Gay-Berne potential, anisotropic particles, active particles, etc.). Since the default myconfig file contains `DIPOLES`, most ESPResSo users are affected. Description of changes: - write new checkpointing logic to avoid overwriting the particle director with the particle dipole moment - add checks to verify particle properties are correctly reloaded from a checkpoint file - fix regressions in the checkpointing tests
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
This also creates problems with virtual sites, e.g., raspberry particles all point to
[0,0,1]
after checkpoint loading which can crash simulationsThe text was updated successfully, but these errors were encountered: