GPUMD-v3.9

• New features:
  • A new keyword electron_stop in run.in to apply electron stopping.
  • A new keyword compte_rdf in run.in to compute the radial distribution function (RDF).
  • A new keyword mc in run.in to perform efficient MCMD simulations in canonical, semi-grand canonical, and variance-constraint semi-grand canonical ensembles with a NEP model (only).
  • A new keyword dftd3 in run.in to add the D3 dispersion correction to a NEP model (only).
  • A new keyword replicate in run.in to replicate the initial model.
  • A set of new ensemble options npt_mttk, nph_mttk, and nvt_mttk.
  • A new keyword ensemble ti_spring for free-energy calculations using the nonequilibrium thermodynamic integration method.
  • A new keyword ensemble msst for multi-scale shock technique (MSST) simulations.
  • A new keyword compute_lsqt to compute the electronic transport properties by coupling MD and linear scaling quantum transport (LSQT).
  • A new option fire for the keyword minimize in run.in.
  • A new option has_potential for the keyword dump_exyz in run.in.