clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 region whole block 0 28.503729676908158 -57.011490389925044 57.011490389925044 0 4.0310361087299995 units box create_box 2 whole region upper block INF INF 0.0 57.011490389925044 INF INF units box lattice fcc 4.03103610873 orient x 7 -1 0 orient y 1 7 0 orient z 0 0 1 create_atoms 1 region upper group upper type 1 mass 1 26.981538 displace_atoms upper move 2.4748737341529163 0 0.0 region lower block INF INF -57.011490389925044 0.0 INF INF units box lattice fcc 4.03103610873 orient x 7 1 0 orient y -1 7 0 orient z 0 0 1 create_atoms 2 region lower group lower type 2 displace_atoms lower move -2.4748737341529163 0 -0.0 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 "${total_energy}" file output/dump_016.2602/energy.out variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_016.2602/numatoms.out variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_016.2602/mindistance.out write_dump all cfg output/dump_016.2602/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_016.2602/success.out