I’m running the lammps-30Apr2019 version of LAMMPS. My current issue is that, while I can get the positional data of the atoms correctly, every time I try to add some motion to my simulation, whether through the nvt fix or the velocity command, atoms start flying everywhere.
I’ve tried small ramp ups in temperatures using only using the nvt fix. In this case I’ve ramped up to 300K from 0.33 over the course of 1,000,000 timesteps but there won’t be any motion in the data output.
When I use the velocity command to initialize a beginning temperature the atoms will begin to move and then over the course of a few timesteps they will begin to fly everywhere. Below is my input file and I’ve also attached an output file. From what I can see, after the first timestep there is a major jump in energy but I’m not sure how to bypass this. I’ve have also tried decreasing the timestep down to 0.00001 as well, but the same problem persists. Please help with any tips or suggestions. Thank you in advance
boundary p p p
myjobresults-3341594.txt (53.8 KB)