GaPFlow

Gap-averaged flow simulations with Gaussian Process regression.

This code implements the solution of time-dependent lubrication problems as described in:

• Holey, H. et al., Tribology Letters 70 (2022)

The extension to atomistic-continuum multiscale simulations with Gaussian process (GP) surrogate models has been described in:

• Holey, H. et al., Science Advances 11, eadx4546 (2025)

The code uses µGrid for handling macroscale fields and tinygp as GP library. Molecular dynamics (MD) simulations run with LAMMPS through its Python interface. Elastic deformation is computed using ContactMechanics.

Funding

This work received funding from the German Research Foundation (DFG) through GRK 2450 and from the Alexander von Humboldt Foundation through a Feodor Lynen Fellowship.

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