# Initialization units metal boundary p p p atom_style atomic #log log.$rsimname}.txt read_data ni.txt #Dreiding potential information pair_style eam pair_coeff * * Ni_u3.eam neighbor 1.0 bin neigh_modify every 1 delay 5 check yes #Equilibration velocity all create 300.0 492825 dist gaussian timestep 0.001 compute press all pressure thermo_temp thermo 1000 thermo_style custom step temp pe etotal press vol lx ly lz xy c_press[1] c_press[2] c_press[3] c_press[4] c_press[5] c_press[6] fix 1 all npt temp 300.0 300.0 10 x 1 1 0.1 y 1 1 0.1 z 1 1 0.1 fix 2 all momentum 1000 linear 1 1 1 compute myBond all orientorder/atom degrees 2 4 6 compute myRDF all rdf 100 1 1 fix 3 all ave/time 100 10 5000 c_myRDF file tmp.rdf mode vector dump 1 all xyz 10000 300_swap_npt_ni.xyz dump 2 all custom 100000 dump.300.xyz id type c_myBond[1] c_myBond[2] restart 1000000 ni.restart run 3000000 unfix 1 unfix 2 undump 1 undump 2 unfix 3 uncompute myBond uncompute myRDF