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GPUMD-v3.0
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@brucefan1983 brucefan1983 released this 30 Jan 19:21
· 1999 commits to master since this release
v3.0
d631bff
  • Enabled O(N) neighbor list algorithm for triclinic box.
  • Enabled triclinic box NPT.
  • Added the stochastic cell rescaling (SCR) barostat.
  • Changed the syntax for NPT.
  • Extended the EAM potential to support alloys.
  • Changed nep.in from fixed format to free-style format.
  • Added a type_weight keyword in nep.in to enable type-wise force weight.
  • Added a force_delta keyword in nep.in to possibly emphasize the accuracy of smaller forces.
  • Enabled configuration-wise weight in trian.in.
  • Allowed for adding the universal ZBL potential for NEP training.
  • Allowed to run MD with the NEP potential using a small box (box thickness smaller than twice of the force cutoff).
  • Removed center-of-mass random drift during Langevin thermostatting.
  • Corrected pressure calculation during NVE run.
  • Added a dump_exyz command in run.in to dump an extended XYZ file with some data.
  • Corrected particle wrapping after neighbor list updating with triclinic box.
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