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in.ANP
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units real
dimension 3
boundary p p f
variable pressure equal 0.0
variable temperature equal 300.0
variable srate equal 1.e9/1.e15
atom_style charge
read_data MoS.lammps
pair_style reax/c NULL
pair_coeff * * ffield_MoS2_ori Mo S O
neighbor 2 bin
neigh_modify every 10 delay 0 check no
group Mo type 1
fix 1 all nvt temp 1500 1500 25.0
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
fix 4 all wall/reflect zlo -5.0 zhi 25.0 units box
fix 5 Mo spring/self 10.0
compute pe all pe/atom
compute ke all ke/atom
compute csym all centro/atom 12
compute 2 all stress/atom NULL virial
compute mytemp all temp
compute 11 all reduce sum c_2[1]
compute 12 all reduce sum c_2[2]
compute 13 all reduce sum c_2[3]
compute 14 all reduce sum c_2[4]
compute 15 all reduce sum c_2[5]
compute 16 all reduce sum c_2[6]
variable temp atom c_ke/(0.0019872041*1.5)
timestep 0.25
thermo 100
thermo_style custom step pe ke etotal evdwl ecoul temp press vol density
thermo_modify lost warn
dump 1 all custom 1000 Oxidation.dump id type q x y z c_pe c_ke v_temp
dump_modify 1 sort id
run 600000
unfix 1
undump 1
reset_timestep 0
fix 6 all nvt temp 1500 300 25.0
dump 1 all custom 1000 Cooling.dump id type q x y z c_pe c_ke v_temp
dump_modify 1 sort id
run 600000
unfix 6
unfix 5
undump 1
reset_timestep 0
fix 7 all nvt temp 300 300 25.0
dump 1 all custom 1000 Equilibriation.dump id type q x y z c_pe c_ke v_temp
dump_modify 1 sort id
run 600000
unfix 7
undump 1
variable tmp equal ly
variable lx0 equal ${tmp}
reset_timestep 0
fix 10 all npt temp ${temperature} ${temperature} 20 x ${pressure} ${pressure} 20
fix 20 all deform 1 y erate ${srate} units box remap x
variable strain equal "(ly-v_lx0)/v_lx0"
variable p1 equal v_strain
variable p2 equal "-(0.0001*pxx)"
variable p3 equal "-(0.0001*pyy)"
variable p4 equal "0.0001*pzz"
variable p7 equal "lz"
fix def1 all print 1000 "${p1} ${p2} ${p3} ${p4} ${p7}" file stress_strain.dat screen no
dump 1 all custom 1000 dump.tension id type x y z c_csym c_2[1] c_2[2] c_2[3] c_2[4]
thermo 100
thermo_style custom step temp lz v_p1 v_p2 v_p3 v_p4 ke pe press
thermo_modify lost warn
run 1200000