# 1-Initialization read_restart restart.115.stgb2 # 2-Force field pair_style reax/c lmp_control safezone 4.0 pair_coeff * * ffield.reax Ni Cr Fe H O fix QEQ all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix_modify QEQ energy yes neighbor 2.5 bin neigh_modify every 1 delay 0 check yes once no cluster no exclude none page 100000 one 2000 binsize 0.0 # 3-Compute & thermo setting compute total_potential_energy all pe compute total_kinetic_energy all ke compute reax all pair reax/c thermo 1 thermo_style custom step time atoms temp press pe ke etotal epair thermo_modify lost error lost/bond error norm yes flush yes line multi format float %10.4g temp thermo_temp press thermo_press dump vmd1 all xyz 5000 dumpxyz dump vmd2 all custom 5000 dump.lmptrj1 id type q x y z dump vmd3 all custom 5000 dump.lmptrj2 id type q x y z vx vy vz dump myimageSCC all image 1000 dump.*.jpg type type atom yes size 1024 1024 view 30 60 center d 0.5 0.5 0.5 up 0 0 1 zoom 1.0 box yes 0.02 axes yes 0.05 0.1 subbox no 0.0 shiny 1.0 dump_modify myimageSCC append no element Ni Cr Fe H O first yes flush yes thresh none acolor * red/green/blue/yellow/purple adiam 1 2.50 adiam 2 2.50 adiam 3 2.48 adiam 4 1.20 adiam 5 0.92 backcolor black boxcolor white # 4-production dynamics of all fix BOND all reax/c/bonds 10000 bonds.reaxc fix SP all reax/c/species 1 1 1000 SCCspecies.out element Ni Cr Fe H O fix AVER1 all ave/time 500 5 10000 c_total_potential_energy c_total_kinetic_energy c_reax file aver1 fix AVER2 all ave/time 1000 5 10000 f_SP file aver2 mode vector fix TEMP all temp/berendsen 650 650 100 fix NVE all nve timestep 0.25 restart 1000 restart.*.stgb3 run 4 print "All done"