Dear lammps users,
I want perform MD simulation investigations on a collection that contain Aluminium and water molecules.
I want use Reaxff for Al, and SPCE for water molecules.
I have defined all the pair coeff, but I obtain error:
All pair coeffs are not set (…/pair_hybrid.cpp:509)
Here is the input file and data file. Can someone please take a quick look at it.
Kind Regards
Ehsan
===>input:
read_data data.file
mass 1 26.982000
mass 2 15.999400
mass 3 1.007970
set type 1 charge 3.0000
set type 2 charge -0.8476
set type 3 charge 0.4238
bond_style hybrid harmonic
angle_style hybrid harmonic
dihedral_style hybrid opls
improper_style hybrid harmonic
pair_style soft 10
pair_style hybrid reax/c lmp_control checkqeq no lj/cut/coul/long 10.0 10.0
pair_coeff * * reax/c ffield.reax Al NULL NULL
pair_coeff 2 2 lj/cut/coul/long 0.1553 3.166
pair_coeff 3 3 lj/cut/coul/long 0.0 2.058
bond_coeff 1 harmonic 1000.0 1.0
angle_coeff 1 harmonic 1000.0 109.47
pair_modify tail yes table 12
pair_modify mix geometric
kspace_style ewald 1e-4
special_bonds lj/coul 0.0 0.0 0.5
neighbor 1 bin
neigh_modify delay 0 every 1 check no page 1000000
comm_modify mode single cutoff 5 vel no
fix fqeq all qeq/reax 1 0.0 10.0 1e-6 reax/c
thermo 100
thermo_style custom step temp press vol density etotal ke pe time
minimize 1.0e-06 1.0e-06 100000 100000
===>datafile:
2704 atoms
1802 bonds
901 angles
0 dihedrals
0 impropers
3 atom types
1 bond types
1 angle types
0.140151532 30.140151532 xlo xhi
-0.166836819 29.833163181 ylo yhi
0.090570859 30.090570859 zlo zhi
Masses
1 26.982000
2 15.999400
3 1.007970
Atoms
1 1 1 0.000000 15.462623225 15.208779635 14.714251558 0 0 0
2 2 2 -0.798200 6.189992890 25.097165424 8.687296629 0 0 0
3 2 3 0.399100 5.513587630 25.239251936 7.987551200 0 0 0
.
.
.