Problem with bond atom missing

Hi,

Sorry to bother you. Recently I’ve run a lammps file and met problems with Bond atoms 6239 6389 missing on proc 3 at step 11646. I really hope you can help me to see what causes such fault?

Here is my in file:

log log.0923 run fix

units real
atom_style full

pair_style lj/cut/coul/long 13
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style cvff
kspace_style ewald 0.0001

read_data 0923.data

neighbor 5.0 bin #5 ai

group layer1 id 7790:14005

fix 2a layer1 setforce 0.0 0.0 0.0

fix 1 all nvt temp 298.0 298.0 100.0
timestep 0.01

minimize 0 1.0e-7 100000 1000000
write_data aftermin.data

thermo_style multi
thermo 1000
dump 2 all image 5000 image.*.jpg type type &
zoom 1.5 center d 0.5 0.5 0.5
dump 3 all atom 10000 dump.%

timestep 0.1
run 10000

timestep 0.5
run 50000
write_data nvt25ps.data

See the Section_errors.html doc page of the manual.

It comments on all error messages.

It says:

*Bond atoms %d %d missing on proc %d at step %ld*
The 2nd atom needed to compute a particular bond is missing on this processor. Typically this is because the pairwise cutoff is set too short or the bond has blown apart and an atom is too far away.

Steve

Hi,

Sorry to bother you. Recently I’ve run a lammps file and met problems with Bond atoms 6239 6389 missing on proc 3 at step 11646. I really hope you can help me to see what causes such fault?

Doesn’t it strike you as odd, that this happens briefly after you increase the timestep to 0.5fs?

Axel.