I just took a look to others mailing list archives and I understarnd that this error has a relationship with bad boundaries, bad geometry or bad time step… I tried to change my box boundaries and the simulation didn’t run… I just attach my input file and my data file that I use to my simulation…
input file
units real
atom_style full
boundary p p p
pair_style buck/coul/long 8.0 9.0
dielectric 1.0
kspace_style ewald 0.0001
pair_modify tail yes
special_bonds 0.0 0.0 1.0
read_data NVE_20.data
pair_coeff 1 1 15214.054988 0.386091 618.853818 # O_3 O_3
pair_coeff 1 2 623298.423401 0.193851 3415.165039 # O_3 Si3
pair_coeff 2 2 72649.668617 0.350699 14452.900036 # Si3 Si3
group mobile union all
timestep 1
fix 1 mobile nve
velocity mobile create 300 1242143924 mom yes rot yes dist gaussian
dump 1 all atom 100 NVE_20.dump
dump_modify 1 scale no image yes
dump 2 all custom 100 NVE_20.veldump vx vy vz
thermo_style multi
thermo 100
run 100000
write_restart NVE_20.rst
data file
324 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
2 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
0.0 80.286744 xlo xhi
0.0 80.505526 ylo yhi
0.0 80.538644 zlo zhi
Masses
1 15.999400 # O
2 28.085500 # Si
Atoms
1 1 1 -0.95520900 -3.08477513 -6.85271493 -4.80251484
2 2 1 -0.95520900 -3.56877513 -4.97971493 -3.00051484
3 3 1 -0.95520900 -6.02577513 -5.71471493 -3.51351484
4 4 1 -0.95520900 -5.54077513 -3.84071493 -7.11751484
5 5 1 -0.95520900 -7.40577513 -2.08071493 -6.60451484
6 6 2 1.91041800 -6.47077513 -3.21971493 -5.95951484
7 7 1 -0.95520900 -5.54077513 -2.59871493 -4.80251484
8 8 1 -0.95520900 -6.02577513 -0.72471493 -3.00051484
9 9 1 -0.95520900 -8.48177513 -1.45971493 -3.51351484