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Aidan Thompson 67ffef094d Switch shear strain fields to symmetric 2022-02-20 13:51:14 -07:00
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README.md Addd born/matrix numdiff to example 2022-02-19 17:07:21 -07:00
in.numdiff Addd born/matrix numdiff to example 2022-02-19 17:07:21 -07:00
log.19Feb2022.log.numdiff.g++.1 Switch shear strain fields to symmetric 2022-02-20 13:51:14 -07:00
log.19Feb2022.log.numdiff.g++.4 Switch shear strain fields to symmetric 2022-02-20 13:51:14 -07:00

README.md

LAMMPS NUMDIFF EXAMPLES FOR FORCES, VIRIAL, and BORN MATRIX

Numerical Difference Fixes and Computes

This directory contains the input script for an NVE simulation with fix numdiff, fix numdiff/virial, and compute born/matrix numdiff. In each cases, results are compared to exact analytic expressions and the small relative differences are reported.

Example:

NP=4 #number of processors
mpirun -np $NP lmp_mpi -in.numdiff

Required LAMMPS packages: EXTRA-FIX, EXTRA-COMPUTE