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 68.54064710827318 -68.54467195365724 68.54467195365724 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -68.5447 0) to (68.5406 68.5447 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.54467195365724 INF INF units box lattice fcc 4.02484538406 orient x 13 -11 0 orient y 11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67233 5.67233 4.02485 create_atoms 1 region upper Created 1162 atoms group upper type 1 1162 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.663223864666881 0 0.3333333333333333 region lower block INF INF -68.54467195365724 0.0 INF INF units box lattice fcc 4.02484538406 orient x 13 11 0 orient y -11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67233 5.67233 4.02485 create_atoms 2 region lower Created 1162 atoms group lower type 2 1162 atoms in group lower displace_atoms lower move -7.663223864666881 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 32 atoms, new total = 2292 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) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6030.0953 0 -6030.0953 -1971.4931 320 0 -6053.4218 0 -6053.4218 -7014.4374 Loop time of 3.24995 on 1 procs for 320 steps with 2292 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6030.09529194 -6053.42178124 -6053.42178124 Force two-norm initial, final = 14.6101 1.08599e-05 Force max component initial, final = 2.66339 2.17555e-06 Final line search alpha, max atom move = 1 2.17555e-06 Iterations, force evaluations = 320 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1824 | 3.1824 | 3.1824 | 0.0 | 97.92 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 0.53 Comm | 0.024627 | 0.024627 | 0.024627 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02556 | | | 0.79 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13663 ave 13663 max 13663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270173 ave 270173 max 270173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270173 Ave neighs/atom = 117.877 Neighbor list builds = 3 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) = 5.639 | 5.639 | 5.639 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -6053.4218 0 -6053.4218 -7014.4374 37818.221 1320 0 -6053.9059 0 -6053.9059 -1779.1279 37565.181 Loop time of 11.3243 on 1 procs for 1000 steps with 2292 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 = -6053.42178124 -6053.9059288 -6053.9059288 Force two-norm initial, final = 196.501 0.00149142 Force max component initial, final = 151.966 0.00137974 Final line search alpha, max atom move = 0.825305 0.0011387 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071948 | 0.071948 | 0.071948 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.321 | | | 2.83 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13663 ave 13663 max 13663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270220 ave 270220 max 270220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270220 Ave neighs/atom = 117.897 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 -6053.9059 0 -6053.9059 -1779.1279 Loop time of 0 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13673 ave 13673 max 13673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270285 ave 270285 max 270285 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 = 270285 Ave neighs/atom = 117.925 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 -6053.9059 68.396697 137.08934 4.0063295 -1779.1279 -0.0099262267 -5337.3151 -0.058575861 -6053.9059 2.5738049 414.50633 Loop time of 0 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13673 ave 13673 max 13673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270285 ave 270285 max 270285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321280 ave 321280 max 321280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321280 Ave neighs/atom = 140.175 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_080.4727/energy.out -6053.90592880244 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_080.4727/numatoms.out 2292 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_080.4727/mindistance.out 2.5738048995336 write_dump all cfg output/dump_080.4727/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_080.4727/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14