[lammps-users] table potential

2009/3/4 shihai feng <[email protected]…795…>

HeHe. Did that too. The same.

pair_coeff 1 1 tablepot soft

ERROR: Invalid pair table cutoff

Okay. There are a couple of problems here:

(1) You used 0 as the transition value. LAMMPS doesn’t like that.
(2) LAMMPS doesn’t distinguish between a problem with the overall cutoff and a row cutoff. Perhaps the code for this error can be changed to return “Invalid pair table row cutoff” to make the distinction easier to catch.

–AEI

AEI,

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

[[email protected]…1180… argo1]$ cat tablepot
#blobs

soft
N 11

1 0.0 11454.9727 -2416.39795
2 6. 1541.74219 -888.012207
3 7. 781.095703 -633.28125
4 8. 275.179688 -378.550293
5 9. 23.9941406 -123.819336
6 10. -2.38764048 5.09873295
7 11. -0.398213595 0.586846709
8 12. -0.113104202 0.122381844
9 13. -0.043384701 0.0369814932
10 14. -0.0200307649 0.0140784299
11 15. -0.010482925 0.00626723375

Shihai