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GPUMD-v3.9.5

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@brucefan1983 brucefan1983 released this 18 Aug 13:16
· 44 commits to master since this release
v3.9.5
3f19ea6
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  • 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
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