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Add TTM method#1458

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luowh35 wants to merge 7 commits intobrucefan1983:masterfrom
luowh35:feat/ttm
Draft

Add TTM method#1458
luowh35 wants to merge 7 commits intobrucefan1983:masterfrom
luowh35:feat/ttm

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@luowh35 luowh35 commented Apr 21, 2026

Summary
This PR resolves issue #1427 by adding two-temperature-model (TTM) support to GPUMD for thermal-transport simulations involving metallic systems. It introduces both a pure ensemble ttm mode and a ensemble heat_ttm mode that combines source/sink Langevin regions with the electron temperature field. The implementation also includes electron temperature output and optional per-cell electron properties.

Modification

  • Add a new Ensemble_TTM integrator in:
    • src/integrate/ensemble_ttm.cuh
    • src/integrate/ensemble_ttm.cu
  • Add support for two new ensemble commands:
    • ensemble ttm
    • ensemble heat_ttm
  • Extend Integrate parsing and initialization in:
    • src/integrate/integrate.cu
    • src/integrate/integrate.cuh

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luowh35 commented Apr 21, 2026

Detailed documentation is required for use, coming soon.

Comment thread src/integrate/integrate.cuh Outdated
@brucefan1983 brucefan1983 marked this pull request as draft April 23, 2026 13:10
@brucefan1983 brucefan1983 marked this pull request as draft April 23, 2026 13:10
@luowh35 luowh35 marked this pull request as ready for review April 24, 2026 10:27
@luowh35 luowh35 marked this pull request as draft April 24, 2026 10:27
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2 participants