Hello LAMMPS Community,
I am trying to model 3D crystal structure packed with liquid and dissolved gaseous molecules. To rigidify individual molecules, I have tried to use fix rigid/small together with fix nvt, however, it’s showed illegal fix error. I have also tried to use fix rigid/nvt/small but still error is same. Here is below my input script;
-------------------- Init Section ----------------------
units real
dimension 3
boundary p p p
atom_style full
pair_style reax/c NULL checkqeq no
-------------------- Atom Definition Section ------------
read_data FAU_min.data
Cathode
group C type 1
Electrolyte
group dmso molecule 3
group salt molecule 5
Reactants for electrochemical reaction
group oxygen molecule 2
group Li molecule 4
Products from electrochemical reaction
group li2o2 type 2 7
#--------------------- Pair Coefficients ------------------------
pair_coeff * * ffield.reax_mfBV.LIS C O O S C H Li P F
-------------------- Settings Section -------------------
neighbor 1 bin
neigh_modify every 10 delay 0 check yes one 10000
timestep 0.1
velocity dmso create 300 4928459 dist gaussian
velocity salt create 300 4928459 dist gaussian
velocity oxygen create 300 4928459 dist gaussian
velocity Li create 300 4928459 dist gaussian
-------------------- Equiliberation Run------------------
fix 1 C rigid group 1 C reinit yes
fix C C setforce 0.0 0.0 0.0
fix D dmso rigid/small group 1 dmso
fix 5 dmso nvt temp 300 300 10
fix E salt rigid/small group 1 salt
fix 6 salt nvt temp 300 300 10
fix F oxygen rigid/small group 1 oxygen
fix 8 oxygen nvt temp 300 300 10
fix G Li rigid/small group 1 Li
fix 9 Li nvt temp 300 300 10
thermo_style custom step time temp etotal ke pe
run 100000
write_data output.data
Anyone please, guide me how to resolve this issue.
Regards
Khizar Hayat