Unit of Velocity!

Dear Ray and other Lammps users,

I upload the input script into the attachment. I did the kinetic energy calculation by unit conversion several times but I still get the unreasonal results. I a new Lammps-user and may get something wrong with setting. Would anyone please view my input script file and check my settings? Is my forcefiled setting I really appreciate your help.

Yours Sincerely,


5.cif (15 KB)

Well, I have already made a suggestion to re-do the unit conversion. A hydrogen molecule with a velocity of 0.3 A/fs does not have 46 eVs of energy.

Besides, we did not see an input script nor a force field file, but only a cif file.