[lammps-users] Energy not conserved in an NVE simulation (ReaxFF)

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1

Dear all,

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

TotalEnergy.png

in.reax.rdx (508 Bytes)

2

Oops an addition ..
OR is it a problem with my input file ...

Thank you.
Manoj

3

Really sorry... The x axis of the attached png file should be 0-100
pico-seconds.
No more goof-ups I hope. I am repeating the simulation with crystal Cu
and will mail the results ASAP.

Manoj

4

I doubt it's a problem with ReaxFF or LAMMPS. Aidan
has more experience with energy conservation
in ReaxFF - maybe he wants to comment.

Steve