Parallel Grand Canonical Monte Carlo Simulation Code - ParaGrandMC - V.2.0(LAR-19893-1)

materials and processes
Parallel Grand Canonical Monte Carlo Simulation Code - ParaGrandMC - V.2.0
This is version 2 of the previously reported Parallel Grand Canonical Monte Carlo simulation code - ParaGrandMC (LAR-18773). ParaGrandMC is a highly parallelized code in FORTRAN for simulating the thermodynamic evolution of metal alloy systems at atomic level, and predicting their thermodynamic state, phase diagram, chemical composition and mechanical properties. The approach taken is based on evolving an initially given atomic system (defined through a list of atomic coordinates of all participating atoms) using Monte Carlo and Molecular Dynamics algorithms. Atomic configurations, in terms of coordinates of all atoms, are stored periodically for a post-processing analysis, such as phase identification, lattice parameter estimates, free energy integration, etc. The numerical implementation is highly parallelized allowing simulations of multimilion atom systems. The current release has two new interatomic potentials added: Bond Order Potential (BOP), and Physically Informed Neural Network Potential (PINN). In addition, capabilities to compute diffusivity, thermal conductivity, and viscosity are also introduced.
Notes: Written in FORTRAN 2004

Software Details

Materials and Processes
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U.S. Release Only
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