DeepMD-LAMMPS

Description

deepmd-lammps website

DeePMD-kit is a package written in Python/C++, designed to minimize the effort required to build deep learning-based model of interatomic potential energy and force field and to perform molecular dynamics (MD). This brings new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Applications of DeePMD-kit span from finite molecules to extended systems and from metallic systems to chemically bonded systems. DeepMD-kt is interfaces with high-performance classical MD and quantum (path-integral) MD packages, including LAMMPS, i-PI, AMBER, CP2K, GROMACS, OpenMM, and ABUCUS. LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). The primary author of the code is Steve Plimpton, who can be emailed at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has more information about the code and its uses. The executable, built for el8: lmp_mpi - contains a very rich set of packages

Environment Modules

Run module spider deepmd-lammps to find out what environment modules are available for this application.

Environment Variables

• HPC_DeepMD_LAMMPS_DIR - installation directory
• HPC_DeepMD_LAMMPS_BIN - bin directory

Categories

molecular Dynamics