# small Peridynamic cube under external pressure S0 clear units si boundary p p p atom_style peri atom_modify map array neighbor 1.2e-8 bin #------------- simulation box -------------- lattice sc 0.28e-8 region target block 0 0.5e-7 0 0.5e-7 0 0.5e-7 units box create_box 1 target create_atoms 1 region target #------------- PD Potentials -------------- pair_style peri/lps pair_coeff * * 3.14e9 1.2e9 0.9e-8 0.005 0.25 set group all density 1200 set group all volume 2.1982-26 #thermo 100 velocity all create 0.1 4928459 mom yes rot yes dist uniform #fix F1 all nve #run 1000 #unfix F1 #------------- NPT run under external pressure -------------- thermo 100 thermo_style custom step temp press vol lx ly lz fix 1 all npt temp 0.1 0.1 100 iso -2.97e12 -2.97e12 1000 dump 2 all atom 10 NPT.xyz timestep 1.0e-8 run 5000