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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.