GPUMD-v4.4

[brucefan1983]

New features for the gpumd executable:

• Added a compute_orientorder keyword to calculate the Steinhardt bond-orientational order parameter. Add Steinhardt Bond-Orientational Order Parameter Computation #1134

Bug fixes and improvements for the nep executable:

• Fixed a bug in the training of the temperature-NEP model. read in force for temperature model #1149
• Extended the save_potential keyword to allow for saving the nep.restart file periodically. Dump nep restart periodically #1142

Bug fixes and improvements for the gpumd executable:

• Fixed a bug for the minimize fire keyword when the simulation box is small. Fix small cell minimization  #1164
• Fixed a bug in mc vcsgc when only a group of atoms are active. fix vcsgc #1167
• Fixed an integer overflow problem for ensemble ti_spring during parameter checking. Refactor condition for t_switch and t_equil validation #1148
• Improved the robustness for ensemble npt_mttk by more stringent input requirements. Enforce minimum pperiod value in ensemble mttk #1144
• Extended the active keyword to support outputting the per atom uncertainties to active.xyz. Output uncertainty per atom during active learning #1139

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This discussion was created from the release GPUMD-v4.4.