LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 36.67440261827992 -73.35285524680886 73.35285524680886 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -73.3529 0) to (36.6744 73.3529 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 73.35285524680886 INF INF units box lattice fcc 4.05001024902 orient x 9 -1 0 orient y 1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47249 4.47249 4.05001 create_atoms 1 region upper Created 658 atoms group upper type 1 658 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.074923312161837 0 0.3333333333333333 region lower block INF INF -73.35285524680886 0.0 INF INF units box lattice fcc 4.05001024902 orient x 9 1 0 orient y -1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47249 4.47249 4.05001 create_atoms 2 region lower Created 658 atoms group lower type 2 658 atoms in group lower displace_atoms lower move -4.074923312161837 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 39 2 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 16 atoms, new total = 1300 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 39 2 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4387.439 0 -4387.439 102.10217 443 0 -4397.2139 0 -4397.2139 -4499.9562 Loop time of 2.21372 on 1 procs for 443 steps with 1300 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4387.43896681 -4397.21390095 -4397.21390095 Force two-norm initial, final = 16.2453 4.80175e-06 Force max component initial, final = 4.70591 7.8414e-07 Final line search alpha, max atom move = 1 7.8414e-07 Iterations, force evaluations = 443 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1634 | 2.1634 | 2.1634 | 0.0 | 97.73 Neigh | 0.002727 | 0.002727 | 0.002727 | 0.0 | 0.12 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02198 | | | 0.99 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112319 ave 112319 max 112319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112319 Ave neighs/atom = 86.3992 Neighbor list builds = 1 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 443 0 -4397.2139 0 -4397.2139 -4499.9562 21790.45 1443 0 -4397.3336 0 -4397.3336 -973.14043 21689.347 Loop time of 5.35069 on 1 procs for 1000 steps with 1300 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4397.21390095 -4397.33362618 -4397.33362619 Force two-norm initial, final = 72.4135 0.012537 Force max component initial, final = 52.4559 0.0120628 Final line search alpha, max atom move = 0.17511 0.00211232 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0519 | 5.0519 | 5.0519 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054489 | 0.054489 | 0.054489 | 0.0 | 1.02 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2443 | | | 4.57 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112026 ave 112026 max 112026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112026 Ave neighs/atom = 86.1738 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 39 2 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) = 5.149 | 5.149 | 5.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4397.3336 0 -4397.3336 -973.14043 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126440 ave 126440 max 126440 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 = 126440 Ave neighs/atom = 97.2615 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) = 5.149 | 5.149 | 5.149 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4397.3336 36.57674 146.70571 4.0419827 -973.14043 0.21457133 -2920.5252 0.88930638 -4397.3336 2.5804868 220.48364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126440 ave 126440 max 126440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149504 ave 149504 max 149504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149504 Ave neighs/atom = 115.003 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_012.6804/energy.out -4397.33362618858 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_012.6804/numatoms.out 1300 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_012.6804/mindistance.out 2.58048677186598 write_dump all cfg output/dump_012.6804/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_012.6804/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07