GPUMD-v3.9.2

• New features

  • ensemble ti: This keyword is used to set up an equilibrium thermodynamic integration integrator. It is for testing purpose and its only differece from ti_spring keyword is that the lambda value is fixed instead of changing.
  • ensemble nphug: This keyword sets up a Hugoniot thermostat integrator.
  • ensemble mirror: This keyword is employed to configure a momentum mirror shock wave simulation, where atoms are deflected by a moving momentum mirror to generate a shock wave.
  • ensemble piston: This keyword is employed to configure a piston shock wave simulation, where a fixed wall of atoms is displaced at a specified velocity to generate a shock wave.
  • dump_piston: Piston simulations commonly involve millions of atoms. Dumping all the virial and velocity data for each atom can lead to excessively large output files, making data processing cumbersome. The dump_piston command addresses this by calculating spatial thermo information during the simulation.
  • dump_dipole: Predicts the dipole on the fly using a TNEP model, see https://doi.org/10.1021/acs.jctc.3c01343
  • dump_polarizability: Predicts the polarizability on the fly using a TNEP model, see https://doi.org/10.1021/acs.jctc.3c01343

• Enhancements and changes

  • Changed the default values of basis_size for NEP training from (12, 12) to (8, 8).
  • Improved the default regularization methods.
  • Added stress_train.out and stress_test.out during NEP training
  • Added option for compute_shc to calculate the SHC for all the groups in a grouping method simultaneously.