# NPT structure test SW potential for Si system units metal boundary p p p atom_style atomic lattice diamond 5.43 region box1 block 0 3 0 3 0 3 create_box 1 box1 create_atoms 1 region box1 mass 1 28.0855 pair_style sw pair_coeff * * /home/Seller/simulation/Si.sw Si velocity all create 300 234523 dist gaussian neighbor 2.0 bin neigh_modify delay 10 thermo 1000 timestep 0.001 fix nvefix all nve fix langfix all langevin 300.0 2300.0 0.1 243523 run 500000 unfix nvefix unfix langfix fix npt1 all npt 2300.0 2300.0 0.1 xyz 0 0 1.0 drag 0.2 fix rdfFix1 all rdf 10000 npt-melt-216a.rdf 377 1 1 run 1000000 unfix npt1 unfix rdfFix1 fix npt2 all npt 2300.0 2300.0 0.1 xyz 0 0 1.0 restart 100000 npt-melt-216.restart #dump xyzFile all xyz 100000 /home/Seller/simulation/Si/npt-melt-216.xyz fix rdfFix2 all rdf 10000 npt-melt-216b.rdf 377 1 1 run 500000