GPUMD-v3.9.2

[brucefan1983]

• 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.

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This discussion was created from the release GPUMD-v3.9.2.

[shdchen]

Nice new features and enhancements!

[university12138]

Hello, Mr. Fan, I want to ask if there is a file about the rebo potential function, because I am doing MoS2.

[brucefan1983]

REBO for Mos2 is not supported by recent versions of GPUMD any more. You have two options:

• Use GPUMD-v3.3.1, which has this potential, but expect less support from developers.

• Use the latest GPUMD (3.9.2) with a NEP potential model, either from others or trained by yourself. You can check this paper for a NEP mode for MoS2:
  Tuning the Through-Plane Lattice Thermal Conductivity in van der Waals Structures through Rotational (Dis)ordering

  https://doi.org/10.1021/acsnano.3c09717

[university12138]

OK, thank Mr. Fan.