Skip to content

GPUMD-v5.0

Choose a tag to compare

View all tags
@brucefan1983 brucefan1983 released this 12 Mar 08:08
v5.0
0598294
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.

GPUMD-v5.0

  • New gpumd-mdi executable:

    • Introduced an independent MDI (MolSSI Driver Interface) integration for GPUMD, which can be used to perform QM/MM simulations. #1379

  • Updates for the gpumd executable:

    • Improved the minimize fire keyword to give more robust results for small cells. #1394
    • Improved the output header for the rdf.out file generated by using the compute_rdf keyword. #1388
    • Improved the compute_phonon keyword, making the inputs much simpler. #1389
    • Improved the input parameter check for the compute_msd keyword. #1376
    • Fixed a bug for qNEP with Ewald summation in NPT simulation. #1382
    • Extended the add_spring keyword. #1378
    • Extended the compute_cohesive and the compute_elastic keywords, making the latter applicable to general systetms. #1386
Assets 2
Loading
0 Join discussion