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 71.66033474588114 -71.66435959126521 71.66435959126521 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -71.6644 0) to (71.6603 71.6644 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.66435959126521 INF INF units box lattice fcc 4.02484538406 orient x 14 -11 0 orient y 11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65145 5.65145 4.02485 create_atoms 1 region upper Created 1270 atoms group upper type 1 1270 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.012022216644183 0 0.3333333333333333 region lower block INF INF -71.66435959126521 0.0 INF INF units box lattice fcc 4.02484538406 orient x 14 11 0 orient y -11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65145 5.65145 4.02485 create_atoms 2 region lower Created 1270 atoms group lower type 2 1270 atoms in group lower displace_atoms lower move -8.012022216644183 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 = 18 35 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 = 2514 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 = 18 35 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) = 9.906 | 9.906 | 9.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6609.2955 0 -6609.2955 -323.67851 273 0 -6639.2929 0 -6639.2929 -4085.8242 Loop time of 3.04181 on 1 procs for 273 steps with 2514 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6609.29552381 -6639.29293447 -6639.29293447 Force two-norm initial, final = 22.0503 2.84643e-05 Force max component initial, final = 3.4737 6.79918e-06 Final line search alpha, max atom move = 1 6.79918e-06 Iterations, force evaluations = 273 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9817 | 2.9817 | 2.9817 | 0.0 | 98.02 Neigh | 0.012555 | 0.012555 | 0.012555 | 0.0 | 0.41 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0256 | | | 0.84 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296221 ave 296221 max 296221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296221 Ave neighs/atom = 117.829 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) = 9.906 | 9.906 | 9.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -6639.2929 0 -6639.2929 -4085.8242 41339.123 1273 0 -6639.5122 0 -6639.5122 -731.13973 41162.572 Loop time of 12.1902 on 1 procs for 1000 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6639.29293447 -6639.51220184 -6639.51220185 Force two-norm initial, final = 137.711 0.00050859 Force max component initial, final = 108.644 0.000491557 Final line search alpha, max atom move = 1 0.000491557 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076247 | 0.076247 | 0.076247 | 0.0 | 0.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3542 | | | 2.91 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296107 ave 296107 max 296107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296107 Ave neighs/atom = 117.783 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 = 18 35 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) = 9.419 | 9.419 | 9.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6639.5122 0 -6639.5122 -731.13973 Loop time of 0 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296253 ave 296253 max 296253 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 = 296253 Ave neighs/atom = 117.841 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) = 9.419 | 9.419 | 9.419 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6639.5122 71.576655 143.32872 4.0123414 -731.13973 -0.019110615 -2193.4003 0.0002358596 -6639.5122 2.5642395 618.52099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296253 ave 296253 max 296253 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352392 ave 352392 max 352392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352392 Ave neighs/atom = 140.172 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_076.3145/energy.out -6639.51220184401 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_076.3145/numatoms.out 2514 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_076.3145/mindistance.out 2.56423954152249 write_dump all cfg output/dump_076.3145/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_076.3145/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:15