Hello everyone,
I am trying to simulate a polycrystal structure. I want to equilibrate the system initially but I am getting all thermodynamics properties value as -1.#IND. The input script is as follows:
---------- Initialize Simulation ---------------------
units metal
dimension 3
boundary p p s
atom_style atomic
---------- Create Atoms ---------------------
lattice custom 4.35 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 &
basis 0.0 0.0 0.0 &
basis 0.5 0.0 0.5 &
basis 0.0 0.5 0.5 &
basis 0.5 0.5 0.0 &
basis 0.25 0.25 0.25 &
basis 0.75 0.25 0.75 &
basis 0.25 0.75 0.75 &
basis 0.75 0.75 0.25 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.0 0.0 1.0
region box block -20 20 -20 20 -20 20
region box1 block -8.7 8.7 -8.7 8.7 -2.1 0
region box2 block -20 20 -20 20 0 2.1
create_box 2 box
create_atoms 1 region box1 &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2
create_atoms 1 region box2 &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 1 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2
mass 1 28.08
mass 2 12.01
group 1 region box1
group 2 region box2
group 3 region box
displace_atoms 2 rotate 0 0 0 0 0 1 45
region outbox block -8.7 8.7 -8.7 8.7 -2.1 2.1 side out
group outbox region outbox
delete_atoms group outbox
change_box 3 x final -8.7 8.7 y final -8.7 8.7 z final -2.1 2.1
---------- Define Interatomic Potential ---------------------
pair_style tersoff
pair_coeff * * SiC.tersoff Si C
---------- Define Settings ---------------------
thermo_style custom step temp pe etotal press vol
thermo 10
compute 1 all temp
compute 2 all ke/atom
compute 3 all pe/atom
compute 4 all pressure thermo_temp
compute stress all stress/atom NULL
compute stress1 all reduce sum c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
variable tstep equal “time”
variable TT equal “temp”
variable Pe equal “pe/atoms”
variable Ke equal “ke/atoms”
variable pervolume equal “vol/atoms”
#variable stress equal “stress/atoms”
#variable stress1 equal reduce “sum c_stress[1]”
fix 1 all nvt temp 300.0 300.0 100.0
fix 2 all print 10 “{tstep} {TT} {Pe} {Ke} ${pervolume}” file data.dat screen no
#fix 3 all ave/time 100 5 1000 c_stress file stress.profile
dump 1 all xyz 100 riaz.xyz
run 100
Can anyone please suggest whats wrong with my code.
Thanks.