Small timestep bug in reax/c

Lammps Users,

I noticed that the internal time step in the reax/c code is always initialized at 0 even if the lammps time step is not. This means that in the dump files produced directly by reax/c have time steps that are out of sync with the lammps dump files. This happens to me quite frequently since I make use of restart files. The bug can make post-processing a little more tedious since I need to correct the reax dump file after every simulation.

An easy way to reproduce this is to add the line “reset_timestep 1000” to the reax example in.reaxc.tatb. The reax/c dump file produced by this example (reax.tatb.trj) will show a time step of 0 for the first step (at line 424) instead of 1000.

-Ben

Benjamin D. Jensen
PhD Student
Dept of Mechanical Engineering - Engineering Mechanics 
Michigan Technological University 
931 RL Smith 
1400 Townsend Dr. 
Houghton, MI 49931  
email: [email protected]

we'll take a look - thanks

Steve