Dear all,
When I perform NVE or NPT my model is not attain the equilibrium state.It continuously increases the both pressure and temperature.
Here is my input file.
…
units metal
dimension 2
boundary p p p
atom_style atomic
lattice custom 1.42 a1 3.0 0.0 0.0 a2 0 1.7320 0.0 a3 0.0 0.0 4.718309859 &
basis 0.0 0.0 0.0 basis 0.333 0.0 0.0 basis 0.5 0.5 0.0 basis 0.833 0.5 0.0 basis 0.166666 0.5 0.5 basis 0.3333333333 0.0 0.5 basis 0.6666666666666 0 0.5 basis 0.8333333333333 0.5 0.5
region SimBlock block -10 10 -10 10 -0.25 0.25 units box
region GrapBlock block 0 8.52 0 4.91888 -0.25 0.25 units box
create_box 1 SimBlock
create_atoms 1 region GrapBlock basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
mass 1 12.01
pair_style airebo 3.0 1 0
pair_coeff * * …/…/potentials/CH.airebo C
velocity all create 300 13 dist uniform
set region GrapBlock type 1
neighbor 1.0 bin
neighbor_modify delay 20
fix 1 all nvt temp 300.0 300.0 1000.0
dump 1 all atom 1 dump.atom
thermo 20
thermo_style custom step pe ke etotal temp press
timestep 0.001
run 3000
…
Please can anyone help me to figure it out this error?
Thanks
Best regards,
Buddhika