I modified the reaxff example for RDX slightly by adding an initial
velocity corresponding to 600 K (with a gaussian distribution) and
letting ths simulation run for 1 nanosecond. I also changed the
time-step to 0.1 femtosecond (Please see attached input file for more
details). On carrying out a 1 nanosecond NVE simulation I find that
the energy is not conserved (Please see attached png file).
I wonder if this is a problem with LAMMPS or with the reaxff module
in.reax.rdx (508 Bytes)