GPUMD-v5.3

[brucefan1983]

GPUMD-v5.3

• Updates for the nep executable:

  • Extended the 4-body and 5-body descriptors extend many-body descriptors #1493
  • Deprecated NEP3. Remove nep3 #1499

• Updates for the gpumd executable:

  • Fixed a bug for compute_phonon related to the reciprocal lattice vector. This bug exists in GPUMD-5.1 and GPUMD-5.2. Users should avoid using compute_phonon with these two versions. fix reciprocal lattice vector #1501
  • Fixed a bug in TTM that prevented thermo.out from generating output correctly. fix a bug in TTM #1482
  • Improved the efficinecy of the eam/alloy potential.
  • Created a compute_ic command to calculate ionic conductivity.
  • Added an option to use the partial charge (instead of the Born effective charge) to calculate electric field force in qNEP. add an option to use q for efield in qNEP #1486

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This discussion was created from the release GPUMD-v5.3.