Graphene doping

LAMMPS LAMMPS Mailing List Mirror
1

Hello all,

I am a new LAMMPS user and need some to help to equilibriate a single-layer Graphene sheet doped (say 50 %) with C-13 atoms. But when I am trying to run my code the error says “Numeric index is out of bounds (force.cpp:666)”. Can anyone please help with what I have done wrong? Will be very helpful. Thank you so much.

Part of my input file is as below:

Graphene- thermal conductivity using RNEMD

First step done in this input file: Equilibration of the nanotube

variable n index 9 10 ## Random 50% distribution
variable g equal v_n-8
variable m equal v_g*10

log log.lammpsproject.$n
units metal
atom_style atomic
boundary p p p

read_data data.graphene

mass 1 12.011
mass 2 $m

set group all type/fraction 2 0.50 394812

pair_style tersoff
pair_coeff * * SiC.tersoff C

timestep 0.001
thermo 1000

fix 1 all npt temp 300.0 300.0 0.1 iso 0.0 0.0 0.1
run 5000
unfix 1

fix 2 all nvt temp 300.0 300.0 0.1
run 5000
unfix 3

fix NVE all nve
dump 3 all custom 100000 cnt.$n.lammpstrj id type x y z
run 2000

write_restart equil.restart.$n
clear
next n
jump in-random.cnt

Thanks,

2

Hello all,

I am a new LAMMPS user and need some to help to equilibriate a single-layer
Graphene sheet doped (say 50 %) with C-13 atoms. But when I am trying to run
my code the error says "Numeric index is out of bounds (force.cpp:666)". Can
anyone please help with what I have done wrong? Will be very helpful. Thank
you so much.

difficult to say without having the full information. does you data
file account for two atom types?

axel.

3

If you run lammps with the -echo switch, e.g.

lmp_foo -echo screen < in.file

you will see which command is producing
the error message.

Steve

4

According your input, you have not "fix 3" but have "unfix 3".

Farrokh

5

Thanks Alex and Steve, I got the problem sorted out. I had wrongly changed the data file and hence the problem.

Hey Farokh, thanks for pointing out the error. Though my problem didn’t occur because of that, but still it helped me to rectify the error.

Thanks,

Upamanyu