LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.0501806736 Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 region whole block 0 65.93216456732466 -65.93621474799826 65.93621474799826 0 4.0501806736 units box create_box 2 whole Created orthogonal box = (0 -65.9362 0) to (65.9322 65.9362 4.05018) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.93621474799826 INF INF units box lattice fcc 4.0501806736 orient x 12 -11 0 orient y 11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72241 5.72241 4.05018 create_atoms 1 region upper Created 1061 atoms group upper type 1 1061 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.325469268244868 0 0.3333333333333333 region lower block INF INF -65.93621474799826 0.0 INF INF units box lattice fcc 4.0501806736 orient x 12 11 0 orient y -11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72241 5.72241 4.05018 create_atoms 2 region lower Created 1061 atoms group lower type 2 1061 atoms in group lower displace_atoms lower move -7.325469268244868 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.0250903368 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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 30 atoms, new total = 2092 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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) = 5.594 | 5.594 | 5.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7461.8795 0 -7461.8795 -2568.3403 141 0 -7483.5891 0 -7483.5891 -6629.8366 Loop time of 2.76273 on 1 procs for 141 steps with 2092 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7461.87948063 -7483.58907049 -7483.58907049 Force two-norm initial, final = 10.6943 0.00930803 Force max component initial, final = 1.89037 0.00252886 Final line search alpha, max atom move = 0.00012207 3.08699e-07 Iterations, force evaluations = 141 285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6588 | 2.6588 | 2.6588 | 0.0 | 96.24 Neigh | 0.025701 | 0.025701 | 0.025701 | 0.0 | 0.93 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01174 | | | 0.43 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246491 ave 246491 max 246491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246491 Ave neighs/atom = 117.826 Neighbor list builds = 4 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) = 5.595 | 5.595 | 5.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -7483.5891 0 -7483.5891 -6629.8366 35214.842 153 0 -7484.0601 0 -7484.0601 -1428.6099 34973.685 Loop time of 0.715394 on 1 procs for 12 steps with 2092 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7483.58907049 -7484.06005927 -7484.06005927 Force two-norm initial, final = 182.62 0.0928049 Force max component initial, final = 137.399 0.0289831 Final line search alpha, max atom move = 1.13381e-06 3.28613e-08 Iterations, force evaluations = 12 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70219 | 0.70219 | 0.70219 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0108 | | | 1.51 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12683 ave 12683 max 12683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246643 ave 246643 max 246643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246643 Ave neighs/atom = 117.898 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 16 32 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) = 5.733 | 5.733 | 5.733 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7484.0601 0 -7484.0601 -1428.6099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12708 ave 12708 max 12708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246688 ave 246688 max 246688 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 = 246688 Ave neighs/atom = 117.92 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) = 5.733 | 5.733 | 5.733 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7484.0601 65.7756 131.87243 4.032019 -1428.6099 0.74818188 -4285.3504 -1.2275169 -7484.0601 2.5986171 189.10667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12708 ave 12708 max 12708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246688 ave 246688 max 246688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293000 ave 293000 max 293000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293000 Ave neighs/atom = 140.057 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.0209/energy.out -7484.06005926529 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.0209/numatoms.out 2092 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.0209/mindistance.out 2.59861712417415 write_dump all cfg output/dump_085.0209/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_085.0209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03