Please reply to the list, not to me.
From the URL, you can see those tutorials are
hosted by Mississippi State U. They are not
part of the LAMMPS distro. You should contact
the authors for questions.
Steve
LAMMPS Tutorial 12- Energy not constant in NVE and Temperature different than what mentioned in NVT.
Dear Sarode,
Please note that the LAMMPS tutorials on icme.hpc.msstate.edu are intended to help users get started with some common applications that users at the Center for Advanced Vehicular Systems (CAVS) will typically see. In addition, those tutorials were made several years ago with older versions of LAMMPS, so they are not even guaranteed to function without modification.
That said, my simulations do not normally include non-organic materials, so I cannot speak with certainty to the reason for the high temperature. Looking at the reference Dr. Tschopp mentioned as the basis for the methodology for that tutorial, I do not see any reference to a temperature of 5000 K (although I did just skim it). Therefore, I would agree with Axel’s comments that Dr. Tschopp probably increased the temp to make the equilibration go more quickly for the purposes of a quick tutorial.
If you want to know the production run parameters, I suggest reading the original published material which can be obtained from:
https://www.researchgate.net/publication/232374380_Molecular_dynamics_simulations_of_deformation_mechanisms_of_amorphous_polyethylene
You can also try to contact Dr. Tschopp with your questions (as mentioned at the top of the tutorial), but I do not know if he will respond because he now works at the Army Research Lab.
Michael