Dear lammps users
I have tried to analyze thermal proerties Grapene on SiO2 with MD.
I run lammps with attached scripts and there was “All pair coeffiecints are not set”.
I changed “pair_coeff” parts several times based on Mailing list but I could not solve it yet.
I really appreciate if you give me any solutions.
I attached my scripts.
Please check these out.
Sincerely,
Jaeyoung Jeong
#include vars.inc
variable time_step equal 0.02
variable time_min equal 10.0
variable temp_set equal 300.0
variable steps_base equal 1.0/{time_step}
variable steps_equil equal 1000*{steps_base}
variable steps_run equal 0*{steps_base}
variable steps_thermo equal 1*{steps_base}
variable steps_dump equal 0.1*{steps_base}
variable steps_min equal 50*{steps_base}
variable steps_func equal 50*${steps_base}
variable seed equal 123456
variable dt equal {time_step} variable t equal {time_step}*step
variable T0 equal 600.0
variable T00 equal 300.0
variable tau_T equal 100*${dt}
variable P00 equal 0.0
variable tau_P equal 1000*${dt}
units metal
boundary p p p
atom_style atomic
read_data initial.data
group Si type 1
group O type 2
group C type 3
pair_style hybrid tersoff lj/cut 2.5
pair_coeff * * tersoff SiO2.tersoff Si O NULL
pair_coeff * * tersoff C.tersoff NULL NULL C
pair_coeff 1 3 lj/cut 8.890 3.629
pair_coeff 2 3 lj/cut 3.442 3.275
neighbor 2 bin
neigh_modify delay 5
velocity all create {T0} {seed} rot yes sum yes mom yes dist gaussian loop geom
timestep {dt}
thermo {steps_thermo}
thermo_style custom v_t temp etotal
fix NPT all npt temp {T00} {T00} {tau_T} iso {P00} {P00} {tau_P}
dump DUMP all xyz 1 dump.xyz
dump_modify DUMP element Si O C
run 0
sim.lmp (1.72 KB)
SiO2.tersoff (1.14 KB)
C.tersoff (364 Bytes)
initial.data (47.7 KB)
