Lammps error

LAMMPS LAMMPS General Discussion
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1

My pair:
pair_style hybrid eam/fs table linear 10547
pair_coeff * * eam/fs pot.W.eam.fs W W
pair_coeff 1 2 table W-He_juslin.dat W_He
pair_coeff 2 2 table W-He_juslin.dat He_He
mass 1 183.84000
mass 2 4.00260

W-He_juslin.dat:

W-He potential by Juslin 2013 JNM

W_He
N 10547 R 0.0003 3.1641
1 0.00030000 7083612.96937249 23680901365.91502762
… … …
10547 3.16410000 0.00000000 0.00000000

He-He potential by Ronald A. Aziz, Phys. Rev. Lett. 74, 1586

He_He
N 11981 R 0.01 6.00
1 0.01000 0.1702943728206E+03 0.6073153435915E+03
…
11981 6.00000 -0.2025826000244E-04 -0.2082148442349E-04

ERROR on proc 0: Error parsing pair table ‘W_He’ line 10547 of 10547. Not a valid integer number: ‘He_He’
Line was: He_He
(…/pair_table.cpp:408)
Last command: pair_coeff 1 2 table W-He_juslin.dat W_He

2

Your table file is incorrectly formatted. There must be an empty line after the line starting with “N”.
Because of the that the first line of the potential is ignored and the reader then continues reading and reads the “label” of the next table as the last line of the current table and hence errors out.

Please note the two tabulated potentials you have here are also included in the LAMMPS distribution as potentials/W_He_JW2013.table and potentials/He_He_JW2013.table

3

thanks