# Input file for uniaxial tensile test of Nb-Ti-Zr-Mo-V Alloy at 300K
# ------------------------ VARIABLES ------------------------------variable    lat_cont equal 3.1variable     fNb equal 20variable    fTi equal 20variable     fZr equal 20variable     fMo equal 20variable     fV equal 20variable    randomseed equal 2345674variable        T equal 300 #Temperature: 300Kvariable     srate equal 1.0e9variable     SR equal "v_srate / 1.0e12" #Strain Rate: 0.001ps-1variable      TS equal 0.001 #Timestep: 0.001ps=1fsvariable        HS equal 100000 #Heating Stepsvariable        RS equal 100000 #Relaxing Stepsvariable        DS equal 500000 #Deformation Steps
# ------------------------ INITIALIZATION ------------------------------units           metalboundary      p p patom_style      atomicatom_modify     map arrayneighbor    2.0 binneigh_modify  delay 1 check yes
# ------------------------ ATOM CONFIGURATION ------------------------------read_data      NbTiZrMoV.lmp 
# ------------------------ FORCE FIELDS ------------------------------pair_style    meampair_coeff    * * library.meam Nb Ti Zr Mo V NbTiZrMoV.meam Nb Ti Zr Mo V

# ------------------------ COMPUTES PARAMETERS ------------------------------compute     pe all pe/atomcompute     ke all ke/atomcompute     mytemp all tempcompute     stress all stress/atom NULLcompute         centrosym all centro/atom 8
# ------------------------ EQUILIBRATION ------------------------------# Energy Minimizationreset_timestep  0fix              1 all box/relax x 0.0 y 0.0 z 0.0dump          1 all custom 1000 dump.minimization.* id type x y zmin_style      cgminimize      0.0 1.0e-8 1000 10000undump        1unfix           1
write_data      NbTiZrMoV_min.data

# Energy Equilibrationreset_timestep  0timestep      ${TS}
#Heated to 300Kvelocity      all create 0.1 123456 dist gaussianfix              1 all npt temp 0.1 ${T} 0.1 iso 0.0 0.0 1.0thermo          10000thermo_style    custom step temp etotal press vol
dump          1 all atom 100000 Alloy-Heat.lammpstrjrun            ${HS}undump        1unfix        1
#Relax at 300Kfix              2 all npt temp ${T} ${T} 0.1 iso 0.0 0.0 1.0dump          2 all atom 100000 Alloy-Relax.lammpstrjrun            ${RS}undump        2unfix        2
write_data      NbTiZrMoV_equi_300.data
# ------------------------ UNIAXIAL TENSILE DEFORMATION ------------------------------
reset_timestep  0
#Deform along x axisvariable        NoAtom equal "count(all)"variable        xmin equal xlovariable        xmax equal xhivariable        ymin equal ylovariable        ymax equal yhivariable        zmin equal zlovariable        zmax equal zhivariable        lx   equal ${xmax}-${xmin}variable        ly   equal ${ymax}-${ymin}variable        lz   equal ${zmax}-${zmin}variable        avol equal ${lx}*${ly}*${lz}/${NoAtom}
compute          s all stress/atom NULLcompute          avexx all reduce ave c_s[1]compute          aveyy all reduce ave c_s[2]compute          avezz all reduce ave c_s[3]compute          avexy all reduce ave c_s[4]compute          avexz all reduce ave c_s[5]compute          aveyz all reduce ave c_s[6]variable        stressfactor equal 0.1/v_avol/1000
variable        s1 equal c_avexx*v_stressfactorfix             sxx all ave/time 1 10000 10000 v_s1 file stress-curve-xx.txtvariable        s2 equal c_aveyy*v_stressfactorfix             syy all ave/time 1 10000 10000 v_s2 file stress-curve-yy.txtvariable        s3 equal c_avezz*v_stressfactorfix             szz all ave/time 1 10000 10000 v_s3 file stress-curve-zz.txtvariable        s4 equal c_avexy*v_stressfactorfix             sxy all ave/time 1 10000 10000 v_s4 file stress-curve-xy.txtvariable        s5 equal c_avexz*v_stressfactorfix             sxz all ave/time 1 10000 10000 v_s5 file stress-curve-xz.txtvariable        s6 equal c_aveyz*v_stressfactorfix             syz all ave/time 1 10000 10000 v_s6 file stress-curve-yz.txt
variable        asxx atom c_s[1]*v_stressfactorfix             asxx all ave/atom 1 10000 10000 v_asxxvariable        asyy atom c_s[2]*v_stressfactorfix             asyy all ave/atom 1 10000 10000 v_asyyvariable        aszz atom c_s[3]*v_stressfactorfix             aszz all ave/atom 1 10000 10000 v_aszzvariable        asxy atom c_s[4]*v_stressfactorfix             asxy all ave/atom 1 10000 10000 v_asxyvariable        asxz atom c_s[5]*v_stressfactorfix             asxz all ave/atom 1 10000 10000 v_asxzvariable        asyz atom c_s[6]*v_stressfactorfix             asyz all ave/atom 1 10000 10000 v_asyz
# Storing Initial lengthvariable     tmp equal "lx"variable     L0 equal ${tmp}print       "Initial Length, L0: ${L0}"
# ------------------------ DEFORMATION ------------------------------fix       1 all nvt temp ${T} ${T} 0.1 drag 1fix       2 all deform 1 x erate ${SR} units box remap x
# Output strain and stress info to file# for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa]# p2, p3, p4 are in GPavariable     strain equal "(lx - v_L0)/v_L0"variable     p1 equal "v_strain"variable     p2 equal "-pxx/10000"variable     p3 equal "-pyy/10000"variable     p4 equal "-pzz/10000"
# ------------------------ PRINTING DATA ------------------------------
# Display thermothermo       1000thermo_style   custom step v_p1 v_p2 v_p3 v_p4 temp press vol pe ke etotal
#dump_modify       dump       1 all custom 1000 dump.tensile id type x y z c_centrosym c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
run       ${DS}
# ------------------------ SIMULATION DONE ------------------------------print       "Simulation Complete!"