GPUMD-v3.8

• Bugfix:
  • The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearly from the initial one to the final one.
• New features:
  • Added the model_type keyword in nep.in, which can be set to 0, 1, or 2, corresponding to NEP models for potential, dipole, and polarizability, respectively. Tutorials for training dipole and polarizability NEP models are created.
  • Added path-integral molecular dynamics (PIMD) and related techniques such as ring-polymer molecular dynamics (RPMD) and thermostatted RPMD (TRPMD). The new keywords include ensemble pimd, ensemble rpmd, ensemble trpmd, and dump_beads.
  • Added the homogeneous non-equilibrium molecular dynamics Evans-Cummings (HNEMDEC) mehod for calculating thermal conductivity and related transport coefficients in multicomponent systems. The new keyword is compute_hnemdec and the related output file is onsager.out.
  • Added an option to output velocity in NetCDF trajectory file. See the updated dump_netcdf command.