Make trajectories more reproducible during checkpointing #4677
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Make P3M and DipolarP3M fully reproducible during checkpointing. Make P3MGPU force jump smaller during checkpointing. Document how to measure a force jump and how it is affected by numerical precision.
jngrad
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reinaual
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…4677) Fixes espressomd#4657 Description of changes: - explain which factors affect reproducibility in checkpointed simulations in the user guide - re-purpose the save/load samples to help measuring force jumps during checkpointing - make the P3M family of algorithms more deterministic by avoiding re-tuning during checkpointing - improve docstrings of the MMM1D family of algorithms
jngrad
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Mar 2, 2023
…4677) Fixes espressomd#4657 Description of changes: - explain which factors affect reproducibility in checkpointed simulations in the user guide - re-purpose the save/load samples to help measuring force jumps during checkpointing - make the P3M family of algorithms more deterministic by avoiding re-tuning during checkpointing - improve docstrings of the MMM1D family of algorithms
jngrad
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that referenced
this pull request
Mar 2, 2023
…4677) Fixes espressomd#4657 Description of changes: - explain which factors affect reproducibility in checkpointed simulations in the user guide - re-purpose the save/load samples to help measuring force jumps during checkpointing - make the P3M family of algorithms more deterministic by avoiding re-tuning during checkpointing - improve docstrings of the MMM1D family of algorithms
jngrad
pushed a commit
to jngrad/espresso
that referenced
this pull request
Mar 2, 2023
…4677) Fixes espressomd#4657 Description of changes: - explain which factors affect reproducibility in checkpointed simulations in the user guide - re-purpose the save/load samples to help measuring force jumps during checkpointing - make the P3M family of algorithms more deterministic by avoiding re-tuning during checkpointing - improve docstrings of the MMM1D family of algorithms
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Fixes #4657
Description of changes: