Dear all,
I created a single layer of carbon atoms and try to calculate total energy with AIREBO potentials. But always am ending with infinite total energy.Please can you help me to figure it out what I have done wrong here.
here is the input script
unit metals
…
…
…
pair_style airebo 3.0 1 0
pair_coeff * * …/…/potentials/CH.airebo C
velocity all create 300 123456 dist gaussian
neighbor 1.0 bin
neigh_modify every 10 delay 2 check no
timestep 0.005
thermo 1
fix 1 all nve
thermo_style custom pe etotal
dump 1 all xyz 1 aa.xyz
run 2
Out put
…
Created 175 atoms
Created 175 atoms
Created 175 atoms
Created 175 atoms
Setting up run …
Memory usage per processor = 2.9925 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 inf 0 inf nan
1 nan nan 0 nan nan
Loop time of 213.692 on 1 procs for 1 steps with 700 atoms
Pair time () = 213.681 (99.9949)
Neigh time () = 0 (0)
Comm time () = 0.00417187 (0.00195228)
Outpt time () = 0.00240501 (0.00112546)
Other time (%) = 0.00432807 (0.00202538)
Nlocal: 700 ave 700 max 700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1948 ave 1948 max 1948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 277396 ave 277396 max 277396 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 277396
Ave neighs/atom = 396.28
Neighbor list builds = 0
Dangerous builds =
…
Best Regards,
Buddhika