units           metal
atom_style      atomic

boundary	   p p s
read_data          phosphorene_poly.data
pair_style	   sw 
pair_coeff	   *  * phosphorene_modified.sw Pt Pb

neigh_modify         delay 5


variable           n equal count(all)
variable           P equal pe/$n
thermo_style       custom step temp pe vol pxx pyy pzz pxy pxz pyz
thermo             100
min_style          cg
min_modify         dmax 1e-2 line quadratic
minimize           1.0e-12   1.0e-12   20000 20000
thermo             100


compute	           new all temp
compute             m_pe all pe/atom
compute             m_ke all ke/atom
compute             rdf   all   rdf           100 1 1
variable              st  equal "step"
variable             i_temp equal "temp"
variable             i_pxx   equal "pxx"
variable             i_pyy   equal "pyy"
variable             i_pzz   equal "pzz"
velocity             all create 1 887439 dist gaussian
dump              2   all  custom 10000 BP.* id type mass x y z vx vy vz c_m_pe c_m_ke
dump_modify  2 sort id   
dump_modify  2 first yes
dump_modify  2 append yes
fix                   sheet all drag NULL NULL 1 0.5 2.0

label                 jiare
variable            m_temp index 1 100 200 300 320 340 360 380 400 380 360 340 320 300 200 100 1
fix                    def1 all print 10000 "${st} ${i_temp} ${i_pxx} ${i_pyy} ${i_pzz} $P" append tensile_BP.txt screen no
fix                    m_rdf all ave/time 100 5 10000 c_rdf file tmp.rdf mode vector
thermo                100
restart             50000 restart.BP.*
fix                    1 all nvt temp ${m_temp} ${m_temp} 0.1
run                  100000
unfix                1
next                m_temp
jump              phosphorene.in  jiare