hi all,
I've tried to use a tabulated potential by using the command "pair_style table" in the input file. The simulation consists of three files:
--- In.datafile ---
units metal
atom_style atomic
boundary f f f
read_data data_2_at.file
pair_style table linear 901
pair_coeff 1 1 lj.table LJ_AR 10.0
neighbor 2.0 bin
neigh_modify delay 10 check yes
compute eng all pe/atom
compute ekin all ke/atom
dump out1 all cfg 10 dump_*.cfg mass type xs ys zs vx vy vz
dump out2 all custom 10 out_*.dat id type x y z vx vy vz c_eng c_ekin
thermo 1
thermo_style custom step dt pe ke etotal
thermo_modify lost ignore
fix 1 all nve
timestep 1e-5
run 5000
--- data_2_at.file
Start-File for LAMMPS
2 atoms
1 atom types
-10.00 10.00 xlo xhi
-10.00 10.00 ylo yhi
-10.00 10.00 zlo zhi
Masses
1 28.09
Atoms
1 1 -2.0 0.0 0.0
2 1 2.0 0.0 0.0
Velocities
1 0.00 0.00 0.00
2 0.00 0.00 0.00
--- lj.table ---
LJ_AR
N 901
1 1.00 98256.886226 1106236.348228
2 1.01 87194.522744 972596.988483
3 1.02 77468.552859 856181.226088
...
901 10.00 0.00 0.00
after starting simulation, I get the following output:
Reading data file ...
orthogonal bow=(-10 -10 -10) to (10 10 10)
1 by 1 by 1 MPI processor gried
reading atoms ...
2 atoms
reading velocities ...
2 velocities
ERROR on proc 0: Premature end of file in pair table (.../pair_table.cpp: 403)
It seems that LAMMPS expect more input-data from the lj.table-file but why?? and what ??. As I understand N is the number of values for the potential energy & force, as I have done...
thank you for your consideration
Pawel Kucharczyk