Dear Lammps Users
I am trying to find relaxation situation of gold nanowire in different temperatures. Here is my input in zeros temperature:
------------------------ INITIALIZATION ----------------------------
units metal
boundary p p p
atom_style atomic
----------------------- ATOM DEFINITION ----------------------------
lattice fcc 4.08 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region whole_box block 0 50 0 20 0 20
create_box 1 whole_box
region wire block 11 40 10 15 10 15
region clamp block 10 11 10 15 10 15
region total union 2 wire clamp
create_atoms 1 region total
mass * 196.96654
group Gr_clamp region clamp
group Gr_wire region wire
group Gr_total region total
------------------------ FORCE FIELDS ------------------------------
pair_style eam
pair_coeff * * Au_u3.eam
------------------------- SETTINGS ---------------------------------
compute dis all displace/atom
#--------------------------Equilibrate--------------------------------
velocity all create 0.01 511124 rot yes mom yes
fix Clamp0 Gr_clamp setforce 0.0 0.0 0.0
fix 1 Gr_total nvt temp 0.01 0.01 20
thermo_style custom step temp press pe ke etotal lx ly lz
thermo 10
timestep 0.00010
#-----------------Dump output----------------------------------------------
dump 2 all custom 100 dump.wire.* id type xs ys zs c_dis[1]
#-----------------------minimization---------------------------------------
min_style cg
minimize 1e-6 1e-8 50000 500000
for 500K temperature I change velocity and fix nvt like: