Dear LAMMPS users
I am trying to implement a lammps code from a paper about boiling of water on cooper plate. I,ve written the below code but I have a problem. In the paper min_style cg and SHAKE algorithm are used. When I use both of them the simulation process after minimization does NOT proceed, and when I comment min_style cg , the simulation diverge. The main part of the code is as bellow. All data are based on a paper and are correct.
I appreciate it if anyone help me with this issue.
Thanks
Hamed
#--------------------------------------------------------------#
Intalization
#--------------------------------------------------------------#
dimension 3
boundary p p p
units real
atom_style full
#--------------------------------------------------------------#
Atom Definition
#--------------------------------------------------------------#
read_data data.txt
region Cu block 0 122.91 0 21.69 0 29.00 units box
lattice fcc 3.615
create_atoms 3 region Cu
group H type 1
group O type 2
group Water type 1 2
group Cu type 3
set type 1 charge 0.52
set type 2 charge -1.04
set type 3 charge 0.00
#--------------------------------------------------------------#
Interatomic Potential
#--------------------------------------------------------------#
pair_style hybrid lj/cut/tip4p/long 2 1 1 1 0.1546 15.0 lj/cut 15
kspace_style pppm/tip4p 1.0e-5
pair_coeff 1 1 lj/cut/tip4p/long 0.0 0.0
pair_coeff 1 2 lj/cut/tip4p/long 0.0 0.0
pair_coeff 2 2 lj/cut/tip4p/long 0.15535 3.166
pair_coeff 1 3 lj/cut 0.0 0.0
pair_coeff 2 3 lj/cut 0.8563 2.54785
pair_coeff 3 3 lj/cut 4.72 1.9297
bond_style harmonic
bond_coeff 1 0.0 0.9572
angle_style harmonic
angle_coeff 1 0.0 104.52
#--------------------------------------------------------------#
Setting and Output of Simulation
#--------------------------------------------------------------#
variable Ne equal 10
variable Nr equal 10
variable Nf equal 100
variable Tstart equal 370.0
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
min_style cg
minimize 1.0e-01 1.0e-01 10000 10000
fix CuSpring Cu spring/self 2.9332
fix constrain Water shake 1.0e-4 100 0 b 1 a 1
fix removeMomentum Water momentum 1 linear 1 1 1
fix 7 Water nvt temp {Tstart} {Tstart} 100
fix 8 Water langevin {Tstart} {Tstart} 100 654843
timestep 1.0
thermo_style custom step temp
thermo 1
dump 1 all xyz 1 dump.xyz
run 500000