Dear all,
I’m facing an issue when using a pair potential from a tabulated fonction (pair_style table command) [The potential is a truncated BKS using the Wolf method and a strong repulsion added for short ranges].
The file is read without apparent problems and some processes start.
The log is as follows where ‘nan’ appear.
vkeryvin$ lammps -in essai2_4lammps-list.in
LAMMPS (10 Feb 2015)
Lattice spacing in x,y,z = 7.16 7.16 7.16
Created orthogonal box = (0 0 0) to (14.32 14.32 14.32)
1 by 1 by 1 MPI processor grid
Created 192 atoms
64 atoms in group Si
128 atoms in group O
Setting atom values …
64 settings made for charge
Setting atom values …
128 settings made for charge
Neighbor list info …
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 12.17
Setting up run …
Memory usage per processor = 5.65711 Mbytes
Step Temp TotEng Enthalpy Volume Density Press
0 1750 -2854.9663 nan 2936.4936 2.1745077 nan
10000 nan nan nan nan nan nan
20000 nan nan nan nan nan nan
^C
When writing the potential to a file (pair_write command), the energy is correctly dumped (as well as the two first columns) but the force column contains only nan.
I’m conscious that this issue may come from a silly input mistake from me. However, after racking my brains for quite a while and searching the list for similar issues, I eventually post this.
I’m enclosing a basic input file (.in) and the tabulated potential (.txt).
Best regards
Vincent
essai2_4lammps-list.in (4.3 KB)
pot_SIO2.txt (75.4 KB)