History

Sievers 903e33d86e Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h		2020-03-09 10:33:04 -06:00
..
README.md	Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array	2020-02-25 15:32:37 -07:00
in.numdiff	Added atom map into example, enforce atom map added to fix_numdiff, added error statement to fix_numdiff.h	2020-03-09 10:33:04 -06:00

LAMMPS FIX NUMDIFF EXAMPLE

Numerical Difference Fix

This directory contains the ingredients to run an NVE simulation using the numerical difference fix and calculate error in forces.

Example:

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