Implement override_cutoff_check property for vs. #4623
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jngrad
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Under specific circumstances one might have to override the cutoff check for virtual sites. E.g. on `n>1` cores, when using the hybrid decomposition scheme to simulate a large virtual sites rigid object such as a large raspberry particle, the `min_global_cut` necessary to set up said object becomes quite large. Say the raspberry is surrounded by lots of small particles, e.g. a polymer suspension, which are put in the regular child decomposition of the `HybridDecomposition` cell system, the resulting minimum cell size of the regular cell decomposition is limited by this large `min_global_cut` -- even if the raspberry central particle resides in the N-square child decomposition, where it already interacts with all particles making the `min_global_cut` requirement superfluous. However, one forfeits the possible computational advantage of the hybrid decomposition.
jngrad
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Dec 23, 2022
Under specific circumstances one might have to override the cutoff check for virtual sites. E.g. on `n>1` cores, when using the hybrid decomposition scheme to simulate a large virtual sites rigid object such as a large raspberry particle, the `min_global_cut` necessary to set up said object becomes quite large. Say the raspberry is surrounded by lots of small particles, e.g. a polymer suspension, which are put in the regular child decomposition of the `HybridDecomposition` cell system, the resulting minimum cell size of the regular cell decomposition is limited by this large `min_global_cut` -- even if the raspberry central particle resides in the N-square child decomposition, where it already interacts with all particles making the `min_global_cut` requirement superfluous. However, one forfeits the possible computational advantage of the hybrid decomposition.
jngrad
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to jngrad/espresso
that referenced
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Dec 23, 2022
Under specific circumstances one might have to override the cutoff check for virtual sites. E.g. on `n>1` cores, when using the hybrid decomposition scheme to simulate a large virtual sites rigid object such as a large raspberry particle, the `min_global_cut` necessary to set up said object becomes quite large. Say the raspberry is surrounded by lots of small particles, e.g. a polymer suspension, which are put in the regular child decomposition of the `HybridDecomposition` cell system, the resulting minimum cell size of the regular cell decomposition is limited by this large `min_global_cut` -- even if the raspberry central particle resides in the N-square child decomposition, where it already interacts with all particles making the `min_global_cut` requirement superfluous. However, one forfeits the possible computational advantage of the hybrid decomposition.
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Under specific circumstances one might have to override the cutoff check for virtual sites.
E.g. on
n>1cores, when using the hybrid decomposition scheme to simulate a large virtual sites rigid object such as a large raspberry particle, themin_global_cutnecessary to set up said object becomes quite large. Say the raspberry is surrounded by lots of small particles, e.g. a polymer suspension, which are put in the regular child decomposition of theHybridDecompositioncell system, the resulting minimum cell size of the regular cell decomposition is limited by this largemin_global_cut-- even if the raspberry central particle resides in the N-square child decomposition, where it already interacts with all particles making themin_global_cutrequirement superfluous. However, one forfeits the possible computational advantage of the hybrid decomposition.