elastic

name	elastic
description	Prepare GPUMD elastic-constant calculations using the strain-fluctuation method. Use when the user needs `compute_elastic`, the full `C_ij` tensor, or elastic moduli (bulk, shear, Young's) from an anisotropic NPT trajectory.
compatibility	Requires GPUMD and a potential that is stable under the anisotropic NPT used for strain-fluctuation sampling.
catalog-hidden	true
license	GPL-3.0-only
metadata	{"author":"Jhin","version":"0.2.0"}

GPUMD Elastic Constants

Use this subskill when the target observable is the elastic tensor C_ij. GPUMD uses the strain-fluctuation method: an anisotropic NPT trajectory is sampled at the target temperature, and compute_elastic extracts C_ij from the box-shape fluctuations without a finite-difference stress sweep.

Quick start

gpumd < run.in | tee gpumd.log
cat elastic.out