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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 · 0 comments
Open

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

joaander opened this issue Dec 4, 2023 · 0 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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@joaander