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 59.95934273078554 -59.963376032645634 59.963376032645634 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -59.9634 0) to (59.9593 59.9634 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.963376032645634 INF INF units box lattice fcc 4.03330186009 orient x 14 -5 0 orient y 5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.15488 5.15488 4.0333 create_atoms 1 region upper Created 886 atoms group upper type 1 886 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.689730936293327 0 0.3333333333333333 region lower block INF INF -59.963376032645634 0.0 INF INF units box lattice fcc 4.03330186009 orient x 14 5 0 orient y -5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.15488 5.15488 4.0333 create_atoms 2 region lower Created 886 atoms group lower type 2 886 atoms in group lower displace_atoms lower move -6.689730936293327 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 = 15 29 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 = 1748 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 = 15 29 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5849.0235 0 -5849.0235 1487.4227 243 0 -5872.4365 0 -5872.4365 -3187.5577 Loop time of 2.62189 on 1 procs for 243 steps with 1748 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 = -5849.02350056 -5872.43645691 -5872.43645691 Force two-norm initial, final = 28.6371 3.13986e-05 Force max component initial, final = 5.60876 6.63999e-06 Final line search alpha, max atom move = 1 6.63999e-06 Iterations, force evaluations = 243 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.577 | 2.577 | 2.577 | 0.0 | 98.29 Neigh | 0.010481 | 0.010481 | 0.010481 | 0.0 | 0.40 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01562 | | | 0.60 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207425 ave 207425 max 207425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207425 Ave neighs/atom = 118.664 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243 0 -5872.4365 0 -5872.4365 -3187.5577 29002.382 1243 0 -5872.5419 0 -5872.5419 -393.94204 28898.627 Loop time of 11.1974 on 1 procs for 1000 steps with 1748 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 = -5872.43645691 -5872.5418623 -5872.54186234 Force two-norm initial, final = 80.9076 0.041709 Force max component initial, final = 62.1844 0.0374525 Final line search alpha, max atom move = 0.0604545 0.00226417 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.812 | 10.812 | 10.812 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06914 | 0.06914 | 0.06914 | 0.0 | 0.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3167 | | | 2.83 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207263 ave 207263 max 207263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207263 Ave neighs/atom = 118.572 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 = 15 29 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) = 5.658 | 5.658 | 5.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5872.5419 0 -5872.5419 -393.94204 Loop time of 0 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207739 ave 207739 max 207739 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 = 207739 Ave neighs/atom = 118.844 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) = 5.658 | 5.658 | 5.658 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5872.5419 59.88435 119.92675 4.0239057 -393.94204 0.98792667 -1184.8856 2.0715782 -5872.5419 2.5842507 1133.6437 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207739 ave 207739 max 207739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246540 ave 246540 max 246540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246540 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.3076/energy.out -5872.54186234217 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_039.3076/numatoms.out 1748 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_039.3076/mindistance.out 2.58425066417345 write_dump all cfg output/dump_039.3076/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_039.3076/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13