[lammps-users] ERROR: Invalid pair table cutoff?

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1

hi all,

Can someone please tell me that what I am doing wrong here.

I am using table file to define pair interaction between atoms but getting the error message “invalid pair table cutoff”.
Following are the contents of input file and table file (shortened) that is of interest here.

-------contents of lammps input file w.r.t table file naming LammpsTable-------------
pair_style table linear 7
pair_coeff 1 1 LammpsTable TableStep1 6

---------contents of LammpsTable file------------

For equilibration step1

TableStep1
N 7 R 0.00000 6.00000

1 0.00000 0.15247 0.23554
2 4.43554 -0.08307 0.23554
3 4.74843 -0.08247 -0.17088
4 5.06133 -0.06794 -0.25705
5 5.37422 -0.05270 -0.24288
6 5.68711 -0.04003 -0.20302
7 6.00000 -0.03027 -0.16205

2

Have you tried changing the value “6” for the cutoff to 6.0. One of the recent changes to LAMMPS was that variables needed to be given in the correct form (for instance, you can’t specify 6.0 when the value of 6 is needed, and vice versa).

–AEI

3

It doesn’t help Ahmed.
Looking forward for the some more guesses.
thanks!
DKM

4

hi all,

Can someone please tell me that what I am doing wrong here.

your table starts at r=0.0.

cheers,
     axel.