LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 68.42237152902 -68.42639637440406 68.42639637440406 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -68.4264 0) to (68.4224 68.4264 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.42639637440406 INF INF units box lattice fcc 4.02484538406 orient x 15 -8 0 orient y 8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.44538 5.44538 4.02485 create_atoms 1 region upper Created 1158 atoms group upper type 1 1158 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.65 0 0.3333333333333333 region lower block INF INF -68.42639637440406 0.0 INF INF units box lattice fcc 4.02484538406 orient x 15 8 0 orient y -8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.44538 5.44538 4.02485 create_atoms 2 region lower Created 1158 atoms group lower type 2 1158 atoms in group lower displace_atoms lower move -7.65 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 17 33 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 34 atoms, new total = 2282 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 17 33 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) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5996.342 0 -5996.342 -2404.8803 1016 0 -6019.1874 0 -6019.1874 -5520.5769 Loop time of 12.6606 on 1 procs for 1016 steps with 2282 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5996.34202363 -6019.18738941 -6019.18738941 Force two-norm initial, final = 16.8455 3.34745e-05 Force max component initial, final = 2.15471 8.15035e-06 Final line search alpha, max atom move = 1 8.15035e-06 Iterations, force evaluations = 1016 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 98.43 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 0.10 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08512 | | | 0.67 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13633 ave 13633 max 13633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267931 ave 267931 max 267931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267931 Ave neighs/atom = 117.411 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) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1016 0 -6019.1874 0 -6019.1874 -5520.5769 37687.818 2016 0 -6019.4956 0 -6019.4956 -1356.6744 37486.673 Loop time of 13.6235 on 1 procs for 1000 steps with 2282 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6019.18738941 -6019.49560709 -6019.49560713 Force two-norm initial, final = 155.619 0.0355674 Force max component initial, final = 121.754 0.0291634 Final line search alpha, max atom move = 0.130019 0.0037918 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086526 | 0.086526 | 0.086526 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4011 | | | 2.94 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13638 ave 13638 max 13638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267945 ave 267945 max 267945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267945 Ave neighs/atom = 117.417 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 17 33 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) = 5.776 | 5.776 | 5.776 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6019.4956 0 -6019.4956 -1356.6744 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13648 ave 13648 max 13648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268079 ave 268079 max 268079 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 = 268079 Ave neighs/atom = 117.475 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) = 5.776 | 5.776 | 5.776 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6019.4956 68.317664 136.85279 4.0095001 -1356.6744 -1.2445324 -4068.0668 -0.71182619 -6019.4956 2.5586601 1284.5029 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13648 ave 13648 max 13648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 268079 ave 268079 max 268079 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318752 ave 318752 max 318752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318752 Ave neighs/atom = 139.681 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.1450/energy.out -6019.49560713464 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.1450/numatoms.out 2282 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.1450/mindistance.out 2.55866007757702 write_dump all cfg output/dump_056.1450/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_056.1450/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:26