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 20.16650930045 -40.33705190276009 40.33705190276009 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -40.3371 0) to (20.1665 40.3371 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.33705190276009 INF INF units box lattice fcc 4.03330186009 orient x 4 -3 0 orient y 3 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64662 5.64662 4.0333 create_atoms 1 region upper Created 201 atoms group upper type 1 201 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.25 0 0.3333333333333333 region lower block INF INF -40.33705190276009 0.0 INF INF units box lattice fcc 4.03330186009 orient x 4 3 0 orient y -3 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64662 5.64662 4.0333 create_atoms 2 region lower Created 201 atoms group lower type 2 201 atoms in group lower displace_atoms lower move -2.25 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 = 5 19 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 10 atoms, new total = 392 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 = 5 19 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) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1307.6886 0 -1307.6886 714.24111 246 0 -1315.8211 0 -1315.8211 -8533.8992 Loop time of 0.656762 on 1 procs for 246 steps with 392 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1307.68863658 -1315.82111423 -1315.82111423 Force two-norm initial, final = 15.8307 2.26798e-06 Force max component initial, final = 4.93989 6.65478e-07 Final line search alpha, max atom move = 1 6.65478e-07 Iterations, force evaluations = 246 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64434 | 0.64434 | 0.64434 | 0.0 | 98.11 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.24 Comm | 0.0066178 | 0.0066178 | 0.0066178 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00423 | | | 0.64 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3968 ave 3968 max 3968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48236 ave 48236 max 48236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48236 Ave neighs/atom = 123.051 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) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -1315.8211 0 -1315.8211 -8533.8992 6561.8396 1246 0 -1315.9518 0 -1315.9518 -2251.5228 6506.9578 Loop time of 2.65361 on 1 procs for 1000 steps with 392 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1315.82111423 -1315.95180926 -1315.95180926 Force two-norm initial, final = 41.5841 0.000402427 Force max component initial, final = 33.309 0.000189055 Final line search alpha, max atom move = 0.833421 0.000157563 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5299 | 2.5299 | 2.5299 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 0.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0998 | | | 3.76 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47974 ave 47974 max 47974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47974 Ave neighs/atom = 122.383 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 = 5 19 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1315.9518 0 -1315.9518 -2251.5228 Loop time of 9.53674e-07 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48282 ave 48282 max 48282 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 = 48282 Ave neighs/atom = 123.168 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) = 4.547 | 4.547 | 4.547 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1315.9518 20.114908 80.674104 4.0098284 -2251.5228 0.032074044 -6754.6159 0.015486588 -1315.9518 2.5551424 236.24035 Loop time of 9.53674e-07 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3973 ave 3973 max 3973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48282 ave 48282 max 48282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55816 ave 55816 max 55816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55816 Ave neighs/atom = 142.388 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_073.7398/energy.out -1315.95180926302 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_073.7398/numatoms.out 392 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_073.7398/mindistance.out 2.55514243993708 write_dump all cfg output/dump_073.7398/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_073.7398/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03