Equilibrium problem

Thank you for your valuable comments. It will certainly help me to equilibrate the system. For your consideration I have included full script in the following. I have tried in NVT but pressure is showing too much, it goes around 5000 atmospheric, which is certainly not good for my system. I don’t know whats wrong with my command. I am seeking your valuable suggestions.

units real

boundary p p p

atom_style charge
read_data haslab.data

pair_style reax/c NULL safezone 3.0 mincap 400
pair_coeff * * CHONSMgPNaCuCl_v2.ff C H O N
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]

group HA id 1:505

neighbor 5.0 bin
neigh_modify every 1 delay 0 one 10000

fix freeze HA setforce 0.0 0.0 0.0

fix mynpt all npt temp 10.0 300.0 100.0 iso 1.0 1.0 1000.0 #drag .01

fix 2 all qeq/reax 100 0.0 10.0 1.0e-6 reax/c

fix bonds all reax/c/bonds 1000 bonds.out

compute peratom all stress/atom NULL
dump mastersump all custom 1000 master.dump id type q mass x y z vx vy vz c_peratom[1] c_peratom[2] c_peratom[3] c_peratom[4] c_peratom[5] c_peratom[6]

timestep 0.25

thermo 1000

thermo_style custom step time temp press ke etotal enthalpy

#############################################run#########################################

run 10000
write_data haslab_1.data

unfix freeze

run 160000
write_data haslab_2.data

Thank you.

Best Regards,
Khandakar Abu Hasan Al Mahmud

Dear Sir,
Thank you for your valuable comments. It will certainly help me to
equilibrate the system. For your consideration I have included full script
in the following. I have tried in NVT but pressure is showing too much, it
goes around 5000 atmospheric, which is certainly not good for my system. I
don't know whats wrong with my command. I am seeking your valuable
suggestions.

how about rather than asking more questions, start working on the
questions that i posed to you?
i am certain, that some of things you learn along the lines will also
help answering those questions.

also, what you are asking about is not really a LAMMPS question, but a
question about how to plan and execute MD simulations in general. this
is a topic for a discussion with your adviser. just let me repeat one
of more previous questions in a more specific way: if you have set up
your system to have the desired density, what does it tell you about
your force field parameters, when you pressure is very high?
perhaps you should go over the whole process with a simpler system
that is well studied, documented and understood like liquid argon and
liquid water.

axel.