LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 57.748094326948305 -57.752127628808395 57.752127628808395 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -57.7521 0) to (57.7481 57.7521 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.752127628808395 INF INF units box lattice fcc 4.03330186009 orient x 14 -3 0 orient y 3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.78887 4.78887 4.0333 create_atoms 1 region upper Created 822 atoms group upper type 1 822 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.44301947847436 0 0.3333333333333333 region lower block INF INF -57.752127628808395 0.0 INF INF units box lattice fcc 4.03330186009 orient x 14 3 0 orient y -3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.78887 4.78887 4.0333 create_atoms 2 region lower Created 822 atoms group lower type 2 822 atoms in group lower displace_atoms lower move -6.44301947847436 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 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 24 atoms, new total = 1620 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5423.3327 0 -5423.3327 485.13809 330 0 -5442.3407 0 -5442.3407 -4200.7985 Loop time of 4.20843 on 1 procs for 330 steps with 1620 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5423.33267989 -5442.34068875 -5442.34068875 Force two-norm initial, final = 23.6051 1.77029e-05 Force max component initial, final = 5.08409 4.76451e-06 Final line search alpha, max atom move = 1 4.76451e-06 Iterations, force evaluations = 330 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1407 | 4.1407 | 4.1407 | 0.0 | 98.39 Neigh | 0.0090768 | 0.0090768 | 0.0090768 | 0.0 | 0.22 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02092 | | | 0.50 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192338 ave 192338 max 192338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192338 Ave neighs/atom = 118.727 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330 0 -5442.3407 0 -5442.3407 -4200.7985 26902.731 1330 0 -5442.5066 0 -5442.5066 -535.86907 26775.918 Loop time of 12.1197 on 1 procs for 1000 steps with 1620 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5442.34068875 -5442.50660642 -5442.50660643 Force two-norm initial, final = 98.1936 0.0201088 Force max component initial, final = 73.0423 0.0200175 Final line search alpha, max atom move = 0.0852606 0.0017067 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3783 | | | 3.12 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192171 ave 192171 max 192171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192171 Ave neighs/atom = 118.624 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 28 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) = 5.248 | 5.248 | 5.248 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5442.5066 0 -5442.5066 -535.86907 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192854 ave 192854 max 192854 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 = 192854 Ave neighs/atom = 119.046 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) = 5.248 | 5.248 | 5.248 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5442.5066 57.63551 115.50426 4.0221313 -535.86907 -0.022426921 -1608.7792 1.1944591 -5442.5066 2.533524 1088.8531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192854 ave 192854 max 192854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228644 ave 228644 max 228644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228644 Ave neighs/atom = 141.138 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_024.1895/energy.out -5442.50660643036 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_024.1895/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_024.1895/mindistance.out 2.53352402297145 write_dump all cfg output/dump_024.1895/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_024.1895/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16