All,
I am attempting to run a simulation with the comb3 pair style using the most recent windows parallel executable. I keep getting an “invalid pair style” error, this happens also if I try the windows serial executable. I tried my own input script, but then I decided to simplify things and even attempted the input script provided in the examples “in.comb3” and it got the same error. I have the ffield.comb3 and the lib.comb3 files in the same directory as the input script.
Any reason why the windows parallel/serial executables would not recognize comb3?
Graphene-OH on Cu2O (110) surface
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.comb3-OHCCu
mass 1 16.0
mass 2 63.5
mass 3 1.00
mass 4 12.0
mass 5 12.0
pair_style comb3 polar_off
pair_coeff * * ffield.comb3 O Cu H C C
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes
dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
dump_modify 1 element O Cu H C C
fix 1 all nve
fix 2 all qeq/comb 10 1e-3 file fq.out
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
thermo_modify norm yes
velocity all create 300.0 2398378
thermo 10
run 100