[lammps-users] table potential

2009/3/4 shihai feng <sfeng@…795…>


Thank you very much.

I am not sure I understand what you mean “You used 0 as the transition value”? Did you mean I used "1 0 11454.9727 -2416.39795’, if that is what you meant ( which I though it is), I changed it to “1 0.0 11454.9727 -2416.39795” but still doesn’t work.

pair_coeff 1 1 tablepot soft 14.0

ERROR: Invalid pair table cutoff

with potential file

[sfeng@…1180… argo1]$ cat tablepot

N 11

1 0.0 11454.9727 -2416.39795

The problem is you can’t use “0” or “0.0” as a value for the cutoff in any row of the table. Changing it to “0.000001” (or any other nonnegative number) allows the code to continue running (although it appears there are other errors in the script).



Thank you very much. That solved the problems.