There is a newer version of the record available.

Published April 4, 2024 | Version v3.9.2
Software Open

brucefan1983/GPUMD: GPUMD-v3.9.2

Authors/Creators

  • 1. Varian Medical Systems Finland Oy
  • 2. Stanford University
  • 3. Chalmers University of Technology
  • 4. Aalto University
  • 5. The Chinese University of Hong Kong
  • 6. USTB
  • 7. Hunan university

Description

  • 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.

Files

brucefan1983/GPUMD-v3.9.2.zip

Files (35.7 MB)

Name Size Download all
md5:ddb53173459057e41ee6b2a14d3ca8f7
35.7 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/brucefan1983/GPUMD/tree/v3.9.2 (URL)