LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 57.91930538140042 -57.92335064115925 57.92335064115925 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -57.9234 0) to (57.9193 57.9234 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.92335064115925 INF INF units box lattice fcc 4.04525975883 orient x 14 -3 0 orient y 3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.80306 4.80306 4.04526 create_atoms 1 region upper Created 821 atoms group upper type 1 821 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.44301947847436 0 0.3333333333333333 region lower block INF INF -57.92335064115925 0.0 INF INF units box lattice fcc 4.04525975883 orient x 14 3 0 orient y -3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.80306 4.80306 4.04526 create_atoms 2 region lower Created 821 atoms group lower type 2 821 atoms in group lower displace_atoms lower move -6.44301947847436 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 14 28 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 22 atoms, new total = 1620 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 = 14 28 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5494.2723 0 -5494.2723 -1093.6936 239 0 -5508.7312 0 -5508.7312 -4913.8531 Loop time of 2.29719 on 1 procs for 239 steps with 1620 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5494.2723367 -5508.73121153 -5508.73121153 Force two-norm initial, final = 16.7653 1.72803e-06 Force max component initial, final = 3.89699 3.23698e-07 Final line search alpha, max atom move = 1 3.23698e-07 Iterations, force evaluations = 239 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2553 | 2.2553 | 2.2553 | 0.0 | 98.17 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 0.45 Comm | 0.016492 | 0.016492 | 0.016492 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01506 | | | 0.66 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191956 ave 191956 max 191956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191956 Ave neighs/atom = 118.491 Neighbor list builds = 2 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239 0 -5508.7312 0 -5508.7312 -4913.8531 27142.724 1239 0 -5508.9718 0 -5508.9718 -496.53787 26991.379 Loop time of 10.2434 on 1 procs for 1000 steps with 1620 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5508.73121153 -5508.97183318 -5508.97183323 Force two-norm initial, final = 118.367 0.018998 Force max component initial, final = 90.1801 0.0100606 Final line search alpha, max atom move = 0.276724 0.00278401 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8845 | 9.8845 | 9.8845 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064475 | 0.064475 | 0.064475 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2944 | | | 2.87 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370 ave 10370 max 10370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191669 ave 191669 max 191669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191669 Ave neighs/atom = 118.314 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 = 14 28 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) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5508.9718 0 -5508.9718 -496.53787 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370 ave 10370 max 10370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191977 ave 191977 max 191977 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 = 191977 Ave neighs/atom = 118.504 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) = 5.248 | 5.248 | 5.248 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5508.9718 57.802117 115.8467 4.0308594 -496.53787 -0.59597695 -1488.4312 -0.58643071 -5508.9718 2.4564634 996.25199 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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 | | 1.192e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370 ave 10370 max 10370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191977 ave 191977 max 191977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227600 ave 227600 max 227600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227600 Ave neighs/atom = 140.494 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_024.1895/energy.out -5508.97183322802 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_024.1895/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_024.1895/mindistance.out 2.45646342289012 write_dump all cfg output/dump_024.1895/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_024.1895/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12