Hi,everyone.
I am new to lammps. I have a problem that after using minimize command to optimize the model , the system has no change in energy .In addition, the gas molecules and other atoms seem to stand still. Something should have happened.But it didn’t.Temperature is kept at 1100K using Berendsen thermostat and the thermo result is also 1100K. I can’t find the problem and have no idea what I can do next.I need some help!!! Thank you for your time reading my letter and appreciate your comment.
P.S. The following is my input file.
units real
boundary s s s
atom_style full
read_data data.gnh3
pair_style reax
pair_coeff * * ffield.reax 1 3 2
minimize 1.0e-8 1.0e-6 5000 5000
min_style cg
group 1 type 1 2 3
group H type 3
velocity 1 create 1100.0 554654
fix 1 1 temp/berendsen 1100.0 1100.0 100.0
compute T 1 temp/com
fix_modify 1 temp T
compute EOH H ke
dump cut 1 atom 200 *.lammpstrj
dump_modify cut sort id pad 5
restart 3000 restart.*.lammpstrj
thermo 200
thermo_style custom step temp etotal ke pe c_EOH
timestep 1.0
run 6000
Best wishes
Zongyang Qiu
07-22-2012