The Jacobian of emergent mechanical features with respect to species-level parameters is full rank in every tested disordered solid, so any set of features can be tuned independently given enough parameters.
Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS
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abstract
In atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE) and its implementation within the open-source code LAMMPS is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for performance.
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Fully independent response in disordered solids
The Jacobian of emergent mechanical features with respect to species-level parameters is full rank in every tested disordered solid, so any set of features can be tuned independently given enough parameters.