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)