[lammps-users] Numerous single-point energy calculations from many data files


I am reading many data files with the goal of doing single point energy calculations via “run 0” for each, attempting to dump with per-atom computes and variables for each data file. I have read in the docs that this is not viable with the “write_dump” command before a run has been performed, and have confirmed that to be the case. Is the most viable workaround to do “run 1” with an infinitesimally small timestep?


If you don’t define a fix that does time integration, atoms won’t move and the size of the timestep doesn’t matter.