lammps/examples/numdiff/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