clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.0329885006 region whole block 0 4.0329885006 -40.3339179945 40.3339179945 0 4.0329885006 units box create_box 2 whole region upper block INF INF 0.0 40.3339179945 INF INF units box lattice fcc 4.0329885006 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 1 region upper group upper type 1 mass 1 26.981538 displace_atoms upper move 0.0 0 0.0 region lower block INF INF -40.3339179945 0.0 INF INF units box lattice fcc 4.0329885006 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 create_atoms 2 region lower group lower type 2 displace_atoms lower move -0.0 0 -0.0 mass 2 26.981538 pair_style kim LAMMPSvirial Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Al__MO_140175748626_001 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.0164942503 all all min_style cg minimize 1e-15 1e-15 5000 10000 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_000.0000/energy.out variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_000.0000/numatoms.out variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_000.0000/mindistance.out write_dump all cfg output/dump_000.0000/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_000.0000/success.out