Greetings LAMMPS users
I want to use the fix reaxff/species command with the delete keyword. I can run the simulation just fine without the delete keyword, but once I include ‘delete’ I receive an error for an illegal fix reaxff/species command. I have utilized both the specieslist and masslimit methods for deletion, but I receive the same error with each. Has anyone come across this? I’ve scoured the forums and LAMMPS manual for a potential solution, but I am unfortunately stuck. I don’t think I’ve entered the command wrong, I’ve copied and pasted the lammps code below.
Best
Aaron
Initialization
units real
dimension 3
boundary p p p
atom_style full
read_restart restart.ptfebundle.in.dreiding11
reaxff potential information
pair_style reaxff lmp_control_lg checkqeq no
pair_coeff * * ffield.reax.chosfcln F C C
fix 1 all reaxff/species 1 100 100 species.out element F C C delete CF2.del specieslist 3 C F CF2
pyrolysis at 3000K 1 atm
fix 2 all npt temp 3000 3000 10000 aniso 1.0 1.0 1000
thermo_style custom step temp pe press vol density
thermo 10000
timestep 0.25 #fs
reset_timestep 0
dump MyData all xyz 10000 dump.xyz
run 1000000
unfix 2
undump MyData
write_restart restart.ptfebundle.in.dreiding12
write_data 3000.dat