Hello all,
I am trying to use a hybrid pair style for simulating a polymer with class 2 pair style and water with F3C model. I have a data file in which I mention the pair styles beside the atom ID in the Pair Coeffs section in the data file. I am pasting my script file and a section of the data file.
I get an error ERROR on proc 0: All pair coeffs are not set (…/pair_hybrid.cpp:573). This simulation runs when I don’t use hybrid pair style and I don’t mention the pair styles in the Pair Coeffs section of data file.
units real
atom_style full
boundary p p p
pair_style hybrid lj/class2/coul/long 8 8 lj/cut/coul/long 8 8
dielectric 1.0
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
kspace_style ewald 0.0001
read_data Poly.data
velocity all create 300.0 497 dist gaussian
neighbor 2.0 bin
neigh_modify every 1
thermo 100
thermo_style custom step temp epair emol etotal press vol density
timestep 1.0 # femtoseconds
restart 1000 rst.lambda0
saving trajectory
dump Datom all custom 500 dump.lambda0 id type xu yu zu ix iy iz
dump_modify Datom sort 1
#nvt long run
fix nvt1 all nvt temp 300 300 50
run 5
unfix nvt1
write_data data.lambda0
DATA FILE
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for PolyPFIA_OH
7434 atoms
6727 bonds
11200 angles
14637 dihedrals
0 impropers
12 atom types
10 bond types
19 angle types
19 dihedral types
0 improper types
2.271672537 48.610972537 xlo xhi
1.791784408 48.131084408 ylo yhi
-0.911659676 45.427640324 zlo zhi
Masses
1 12.011150 # c
2 15.999400 # oc
3 18.998400 # f
4 32.064000 # sf
5 14.006700 # n
6 32.064000 # s
7 15.999400 # o
8 15.999400 # o=
9 1.007970 # hw
10 15.999400 # o*
11 1.00797 #hw**
12 15.9994 #ow**
Pair Coeffs
1 lj/class2/coul/long 0.0540000000 4.0100000000 # c
2 lj/class2/coul/long 0.2400000000 3.5350000000 # oc
3 lj/class2/coul/long 0.0598000000 3.2000000000 # f
4 lj/class2/coul/long 0.2500000000 4.0270000000 # sf
5 lj/class2/coul/long 0.1060000000 4.0700000000 # n
6 lj/class2/coul/long 0.0710000000 4.0270000000 # s
7 lj/class2/coul/long 0.2400000000 3.5350000000 # o
8 lj/class2/coul/long 0.0600000000 3.5350000000 # o=
9 lj/cut/coul/long 0.01 0.8021 #hw
10 lj/cut/coul/long 0.1848 3.1668 #ow*
11 lj/cut/coul/long 0.01 0.8021 #hw**
12 lj/cut/coul/long 0.1848 3.1668 #ow**
Please help me solve this issue.
Thanks
Soumyadipta
PhD candidate