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GPUMD-v3.9.2

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@brucefan1983 brucefan1983 released this 04 Apr 18:02
· 333 commits to master since this release
a9419e9
  • 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.