"...reference/include/ReferenceLangevinMiddleDynamics.h" did not exist on "8ee2c644537aab169e63a7a9746e6e4449109f9e"
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one authored
Use explicit 128-thread block launches for selected HIP PME kernels that benefit from larger blocks. Keep the platform default block size unchanged, and leave small-system grid indexing and charge spreading on the existing default launch configuration. The heuristic applies 128-thread launches to finishSpreadCharge on HIP, and uses 128-thread launches for findAtomGridIndex and gridSpreadCharge only for larger systems. Coulomb PME and LJPME dispersion paths are handled in parallel, while interpolation and energy evaluation remain unchanged.
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