LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 65.65739739032034 -65.66143069218043 65.66143069218043 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -65.6614 0) to (65.6574 65.6614 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.66143069218043 INF INF units box lattice fcc 4.03330186009 orient x 12 -11 0 orient y 11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69857 5.69857 4.0333 create_atoms 1 region upper Created 1062 atoms group upper type 1 1062 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.325469268244868 0 0.3333333333333333 region lower block INF INF -65.66143069218043 0.0 INF INF units box lattice fcc 4.03330186009 orient x 12 11 0 orient y -11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69857 5.69857 4.0333 create_atoms 2 region lower Created 1062 atoms group lower type 2 1062 atoms in group lower displace_atoms lower move -7.325469268244868 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 31 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 32 atoms, new total = 2092 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.596 | 5.596 | 5.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7012.8824 0 -7012.8824 -940.35422 249 0 -7036.2689 0 -7036.2689 -7661.5373 Loop time of 4.74789 on 1 procs for 249 steps with 2092 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7012.88240422 -7036.26890925 -7036.26890925 Force two-norm initial, final = 21.065 4.61421e-05 Force max component initial, final = 4.26402 8.92069e-06 Final line search alpha, max atom move = 1 8.92069e-06 Iterations, force evaluations = 249 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6494 | 4.6494 | 4.6494 | 0.0 | 97.93 Neigh | 0.0055251 | 0.0055251 | 0.0055251 | 0.0 | 0.12 Comm | 0.049895 | 0.049895 | 0.049895 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04304 | | | 0.91 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12865 ave 12865 max 12865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250605 ave 250605 max 250605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250605 Ave neighs/atom = 119.792 Neighbor list builds = 1 Dangerous builds = 0 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249 0 -7036.2689 0 -7036.2689 -7661.5373 34776.408 1249 0 -7036.6621 0 -7036.6621 -2720.5716 34556.851 Loop time of 19.7418 on 1 procs for 1000 steps with 2092 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7036.26890925 -7036.66206106 -7036.66206107 Force two-norm initial, final = 172.158 0.0142539 Force max component initial, final = 129.79 0.0123111 Final line search alpha, max atom move = 0.0554677 0.000682867 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.514 | | | 2.60 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12871 ave 12871 max 12871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251444 ave 251444 max 251444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251444 Ave neighs/atom = 120.193 Neighbor list builds = 0 Dangerous builds = 0 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 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 5.736 | 5.736 | 5.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7036.6621 0 -7036.6621 -2720.5716 Loop time of 0 on 1 procs for 0 steps with 2092 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12891 ave 12891 max 12891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253297 ave 253297 max 253297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253297 Ave neighs/atom = 121.079 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 5.736 | 5.736 | 5.736 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7036.6621 65.493624 131.32286 4.01786 -2720.5716 0.56936088 -8162.0234 -0.26069522 -7036.6621 2.6043256 275.97788 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12891 ave 12891 max 12891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253297 ave 253297 max 253297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300372 ave 300372 max 300372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300372 Ave neighs/atom = 143.581 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.0209/energy.out -7036.66206106814 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.0209/numatoms.out 2092 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.0209/mindistance.out 2.60432563715525 write_dump all cfg output/dump_085.0209/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_085.0209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:24