An improved FIRE minimizer (fire 2.0) with half-step backtracking and symplectic integration is implemented in LAMMPS and shown to outperform standard FIRE and conjugate gradient on eight materials science benchmarks.
Soft Sphere Packings at Finite Pressure but Unstable to Shear
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abstract
When are athermal soft sphere packings jammed ? Any experimentally relevant definition must at the very least require a jammed packing to resist shear. We demonstrate that widely used (numerical) protocols in which particles are compressed together, can and do produce packings which are unstable to shear - and that the probability of generating such packings reaches one near jamming. We introduce a new protocol that, by allowing the system to explore different box shapes as it equilibrates, generates truly jammed packings with strictly positive shear moduli G. For these packings, the scaling of the average of G is consistent with earlier results, while the probability distribution P(G) exhibits novel and rich scaling
fields
physics.comp-ph 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
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Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS
An improved FIRE minimizer (fire 2.0) with half-step backtracking and symplectic integration is implemented in LAMMPS and shown to outperform standard FIRE and conjugate gradient on eight materials science benchmarks.