I was performing equilibration (NPT, NVT and NVE) of a Graphene sheet of a specific length.
After completion of NPT, I was checking the velocities by dumping files (the command highlighted in the input script below). I checked that my Vz component of the velocities are coming zero. Its true that this is the component perpendicular to the plane of graphene sheet (x-y), but I dont understand why LAMMPS is showing the Z- component of velocities to be zero. The error is constant for other lengths too.
Can anyone please advise me on that and make suggestions on how to rectify my input script to get correct results. I have attached all the inputs below. Thanks a lot.
The sample input script pasted here is :
# Fixing NPT, NVT, NVE in Graphene
pair_coeff * * SiC.tersoff C
group Carbon type 1
thermo_style custom step temp epair etotal press vol
minimize 1.0e-7 1.0e-9 0.1 1000
fix 1 Carbon npt temp 300.0 300.0 0.1 iso 0.0 0.0 1
dump 1 Carbon atom 100 dump.atom
dump 2 all custom 100 dump.snap.*.cfg id type x y z vx vy vz
fix 2 Carbon nvt temp 300.0 300.0 0.1
fix 3 all nve
in.graphene (707 Bytes)
SiC.tersoff (1.53 KB)
data.graphene50 (330 KB)