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GPUMD-v5.2

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@brucefan1983 brucefan1983 released this 02 May 05:51
· 226 commits to master since this release
v5.2
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GPUMD-v5.2

  • Updates for the nep executable:

    • Fixed a bug for qNEP training with Born effective charge (BEC) reference data when batchsize is not full. #1469

  • Updates for the gpumd executable:

    • Added the two-temperature model (TTM) method via the ensemble ttm and ensemble heat_ttm keywords. #1458
    • Fixed a bug for qNEP that affects energy conservation in the NVE ensemble. #1464
    • Improved consistency between eam_alloy in GPUMD and eam/alloy in LAMMPS. #1463
    • Fixed a bug for compute_cohesive. #1446
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