[lammps-users] Please check my inputfile

Dear all
I don’t know what happened, if I set cutoff of airebo potential very small or set one and page very large,Lammps exit at once with message “caused collective abort of all ranks”. otherwise, if cutoff is large,or one and page small, the neighbor list overflow, I don’t know why. Number of atoms is just 8900. Please check it for me. Thx a lot.

units real
#neighbor 0.3 bin
neigh_modify every 1 check yes

boundary p p p
atom_style full
bond_style harmonic
angle_style harmonic

read_data data.in
bond_coeff 1 450 0.9572
angle_coeff 1 55 104.52

group water type 2 3
group carbon type 1

pair_style hybrid/overlay lj/cut 6.0 lj/cut/coul/long/tip4p 2 3 1 1 0.1250 10.0 airebo 3 1 1

kspace_style pppm/tip4p 1e-4
#kspace_modify slab 3.0 #caution

pair_coeff 1 2 lj/cut 0.4785 0.3275 6.0 # C-O
#pair_coeff 1 3 lj/cut 0.15968 0.31597 10.0 # C-H

pair_coeff 2 2 lj/cut/coul/long/tip4p 0.16275 3.16435 8.0
pair_coeff 3 3 lj/cut/coul/long/tip4p 0 0 3.0
pair_coeff 2 3 lj/cut/coul/long/tip4p 0 0 3.0

pair_coeff * * airebo CH.airebo C NULL H

#compute
compute p all stress/atom
#compute T water temp # set water’s T as system’s T

write_restart data.restart
dump 1 all atom 100 dump.tube

thermo 10
thermo_style custom step etotal pe ke temp pxx pyy pzz press vol
#mini if neccesary
#minimize 0 1e-5 8000 15000
#velocity
fix 5 all nve
timestep 0.2
run 10000

velocity all create 277.0 1234567 units box
fix 3 carbon setforce 0.0 0.0 0.0
fix 1 water shake 0.00001 50 10 t 1 a 1
fix 2 all npt 277 277 100 xyz 1 1 1000
timestep 0.2
run 20000

Hard to check without your data file.

Steve

I just noticed you are running AIREBO in real units. The potential
file is parameterized for metal units. The doc page discusses this.
This will cause all sorts of problems.

Steve