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GPUMD-v3.6
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@brucefan1983 brucefan1983 released this 15 Jan 11:53
· 1500 commits to master since this release
v3.6
51a52b7
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Learn about vigilant mode.
  • Bugfix:
    • fixed a bug for the plumed interface when the number of atoms exceeds 1024 #339
    • fixed a filesize mismatch bug #310
  • Enhancement
    • Can train NEP models up to 103 elements now #334
    • NEP training now converges much faster than before for many-element systems #361
  • New features:
    • added the compute_msd keyword for mean-square displacement calculation #324
    • added the compute_viscosity keyword for viscosity calculation #325
    • added the dump_observer keyword for running MD with the average of an ensemble of NEP models or reporting model uncertainty #332
    • added the lambda_shear keyword in nep.in #320
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