GPUMD-v5.2

[brucefan1983]

GPUMD-v5.2

• Updates for the nep executable:

  • Fix a bug for qNEP training with Born effective charge (BEC) reference data when batchsize is not full. Reorder BEC reference values to match predicted BECs during training #1469

• Updates for the gpumd executable:

  • Added the two-temperature model (TTM) method via the ensemble ttm and ensemble heat_ttm keywords. Add TTM method #1458
  • Fix a bug for qNEP that affects energy conservation in the NVE ensemble. Fix missing D_real mean correction in qNEP charge model #1464
  • Improves consistency between eam_alloy in GPUMD and eam/alloy in LAMMPS. Fix eam/alloy potential parsing #1463
  • Fix a bug for compute_cohesive. Solved problems for the calculation of cohesive energy #1446

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This discussion was created from the release GPUMD-v5.2.