LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 56.41003715338154 -56.41408715802176 56.41408715802176 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -56.4141 0) to (56.41 56.4141 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.41408715802176 INF INF units box lattice fcc 4.05000464022 orient x 13 -5 0 orient y 5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.23392 5.23392 4.05 create_atoms 1 region upper Created 778 atoms group upper type 1 778 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.267774724732854 0 0.3333333333333333 region lower block INF INF -56.41408715802176 0.0 INF INF units box lattice fcc 4.05000464022 orient x 13 5 0 orient y -5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.23392 5.23392 4.05 create_atoms 2 region lower Created 778 atoms group lower type 2 778 atoms in group lower displace_atoms lower move -6.267774724732854 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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 26 atoms, new total = 1530 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5105.5368 0 -5105.5368 -1588.1066 252 0 -5123.3552 0 -5123.3552 -6573.2484 Loop time of 2.04105 on 1 procs for 252 steps with 1530 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5105.53677206 -5123.35515685 -5123.35515685 Force two-norm initial, final = 15.2149 1.26214e-05 Force max component initial, final = 3.02742 2.77549e-06 Final line search alpha, max atom move = 1 2.77549e-06 Iterations, force evaluations = 252 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9969 | 1.9969 | 1.9969 | 0.0 | 97.83 Neigh | 0.010376 | 0.010376 | 0.010376 | 0.0 | 0.51 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01526 | | | 0.75 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9790 ave 9790 max 9790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179361 ave 179361 max 179361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179361 Ave neighs/atom = 117.229 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -5123.3552 0 -5123.3552 -6573.2484 25776.828 1252 0 -5123.7648 0 -5123.7648 -1357.4731 25598.576 Loop time of 8.66491 on 1 procs for 1000 steps with 1530 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5123.35515685 -5123.76473645 -5123.76484129 Force two-norm initial, final = 137.762 0.660895 Force max component initial, final = 99.5236 0.474025 Final line search alpha, max atom move = 0.00149526 0.000708789 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2814 | 8.2814 | 8.2814 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067329 | 0.067329 | 0.067329 | 0.0 | 0.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3162 | | | 3.65 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9800 ave 9800 max 9800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179408 ave 179408 max 179408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179408 Ave neighs/atom = 117.26 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5123.7648 0 -5123.7648 -1357.4731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9795 ave 9795 max 9795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179483 ave 179483 max 179483 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 = 179483 Ave neighs/atom = 117.309 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) = 5.224 | 5.224 | 5.224 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5123.7648 56.236035 112.82817 4.0344428 -1357.4731 -29.577005 -4019.1917 -23.65065 -5123.7648 2.5701261 1079.3141 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1530 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 | | 1.907e-06 | | |100.00 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9795 ave 9795 max 9795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179483 ave 179483 max 179483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212720 ave 212720 max 212720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212720 Ave neighs/atom = 139.033 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_042.0750/energy.out -5123.76484129138 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_042.0750/numatoms.out 1530 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_042.0750/mindistance.out 2.57012609213578 write_dump all cfg output/dump_042.0750/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_042.0750/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10