brucefan1983/GPUMD: GPUMD-v3.9.5

Deprecated:

• [GPUMD and NEP] NEP2 is not supported any more. Now there are only NEP3 and NEP4. #689 #687

New or enhanced features:

• [NEP] Introduced use_typewise_cutoff and use_typewise_cutoff_zbl keywords for NEP training, which could lead to more flexible cutoff schemes and improved performance. #660 #684
• [GPUMD] Allow for creating multiple xyz files using dump_exyz during a run. #629
• [GPUMD] Output the total electron stopping power loss during the run with electron_stop. #634
• [GPUMD] Add electric field (add_efield) based on given fixed charges. #662
• [GPUMD] Add force (add_force) to a group of atoms. #658
• [GPUMD] When velocity is missing from run.in, now the code initializes the velocities with a temperature of 300 K, instead of showing the previous "undefined" behavior.
• [GPUMD] correct_velocity can now be used to correct the velocities for different groups of atoms. #668
• Better error reporting when reading training/test datasets. #699 #697

Bug fixes:

• [GPUMD] For the compute_rdf command, stop calculation when any periodic thickness is smaller than 2.5 times of the RDF cutoff. #649
• [GPUMD] Fix a bug introduced after adding dipole/polarizability prediction in GPUMD-v3.9.2. The NEP energy was wrongly calculated when multi-GPU is used for MD runs. #661