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Welcome to the homepage of GPUMD! This is the official site for GPUMD, but is still under construction.

What is it GPUMD?

  • GPUMD stands for Graphics Processing Units Molecular Dynamics. It is a molecular dynamics (MD) code implemented fully on graphics processing units (GPU).

Major features of GPUMD

  • It is highly efficient for doing MD simulations with many-body potentials such as the Tersoff potential. Using a single powerful GPU such as Tesla P100, it can run 100 MD steps for a one-million-atom system within one second.
  • It implements a set of elegant expressions for force, virial stress, and heat current for many-body potentials.
  • It has quite a few useful utilities to study heat transport, including
    • The equilibrium MD (EMD) method, or the Green-Kubo method;
    • The non-equilibrium MD (NEMD) method, or the direct method;
    • The homogeneous non-equilibrium MD (HNEMD) method;
    • A spectral decomposition method.