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Summary
This change modifies the following two files, with 42 insertions and 11 deletions:
Changes
src/integrate/ensemble_lan.cu
src/integrate/langevin_utilities.cuh
Validation
Performance was measured on a single RTX 5090 using the same 408,985-atom model.
The small differences in global nvt_bdp performance are likely due to normal variation between runs.
For region-based heat_lan, median GPU power increased from approximately 414 W to 575 W with gpumd-wpe, and from approximately 474 W to 566 W with native gpumd.