Pair write potential

Hello,

So, this inconsistency warning per se may not be necessarily a problem (see pair_style table and use of RSQ). It could be just that the precise values of energy and force LAMMPS is using are slightly different than yours as it creates new data by interpolation. As it could be a matter of difference in very-far-away decimals, it may not be relevant - you can use the pair_write to print the tables of your simulation with the “merged” tables and compare the tables you are inputing versus the tables lammps are outputting for some insights. Furthermore, you can also save a trajectory and do a rerun (see rerun command — LAMMPS documentation) with the two sets of tables (the ones you input and the ones LAMMPS is using) to get a glimpse if this would cause a significant difference in the values of the observables as well as in the instantaneous fluctuations. These are some tests that came to mind now, but maybe there are more proper ways to evaluate if the difference in decimals is significant.

One thing that I think will be a problem though is the fact that you are trying to tabulate the coul/long energy and forces: I am not very familiar with long range solvers (ppm, ewald and etc), but you should not have in your tables the effect the coul/long would have for distances larger than the cutoff, so you will be losing information. I think that the idea of the coul/long is that it computes the Coulombic energies/forces within the cutoff region using the standard expression (+ possible modifications due to the long range solver) and also considers this interaction to exist in some fancy fashion for pairs sitting at distances > than the cutoff. This will for sure not be in your table for example.