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Improve performance in MD simulations with many barrier particles. #1665

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joaander opened this issue Dec 4, 2023 · 3 comments
Open

Improve performance in MD simulations with many barrier particles. #1665

joaander opened this issue Dec 4, 2023 · 3 comments
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enhancement New feature or request

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@joaander
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joaander commented Dec 4, 2023

Description

Improve performance in MD simulations with many barrier particles.

Proposed solution

When there are any 0 entries in the r_cut matrix, generate a list of particle indices that have more than 0 neighbors. Adjust the pair force loops to loop over only particles with non-zero numbers of neighbors.

Additional context

Obtain system configurations from users to benchmark the performance benefits.

@joaander joaander added the enhancement New feature or request label Dec 4, 2023
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This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

@github-actions github-actions bot added the stale There has been no activity on this for some time. label Aug 20, 2024
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This issue has been automatically closed because it has not had recent activity.

@github-actions github-actions bot closed this as not planned Won't fix, can't repro, duplicate, stale Aug 31, 2024
@tcmoore3 tcmoore3 reopened this Nov 22, 2024
@tcmoore3
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Reopening because of the possible performance benefits for systems of rigid body + surface patches, where the rigid body centers don't interact with the constituent particles.

@github-actions github-actions bot removed the stale There has been no activity on this for some time. label Nov 22, 2024
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