LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 60.20757638865059 -60.211626388513494 60.211626388513494 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -60.2116 0) to (60.2076 60.2116 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.211626388513494 INF INF units box lattice fcc 4.04999986291 orient x 14 -5 0 orient y 5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17622 5.17622 4.05 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 -60.211626388513494 0.0 INF INF units box lattice fcc 4.04999986291 orient x 14 5 0 orient y -5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17622 5.17622 4.05 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_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 = 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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) = 5.523 | 5.523 | 5.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5841.5697 0 -5841.5697 -1577.4183 290 0 -5856.5881 0 -5856.5881 -4179.4448 Loop time of 6.26762 on 1 procs for 290 steps with 1748 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5841.56966195 -5856.58811779 -5856.58811779 Force two-norm initial, final = 12.066 8.05032e-07 Force max component initial, final = 1.92713 4.30587e-08 Final line search alpha, max atom move = 1 4.30587e-08 Iterations, force evaluations = 290 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1835 | 6.1835 | 6.1835 | 0.0 | 98.66 Neigh | 0.0234 | 0.0234 | 0.0234 | 0.0 | 0.37 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03402 | | | 0.54 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256387 ave 256387 max 256387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256387 Ave neighs/atom = 146.674 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) = 5.523 | 5.523 | 5.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290 0 -5856.5881 0 -5856.5881 -4179.4448 29364.087 1290 0 -5856.7804 0 -5856.7804 -399.61185 29222.454 Loop time of 18.0867 on 1 procs for 1000 steps with 1748 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5856.58811779 -5856.78037499 -5856.78037501 Force two-norm initial, final = 110.267 0.00739125 Force max component initial, final = 83.7563 0.00679177 Final line search alpha, max atom move = 0.0730509 0.000496145 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.506 | 17.506 | 17.506 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090028 | 0.090028 | 0.090028 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4908 | | | 2.71 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256442 ave 256442 max 256442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256442 Ave neighs/atom = 146.706 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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) = 5.661 | 5.661 | 5.661 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.7804 0 -5856.7804 -399.61185 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: 11142 ave 11142 max 11142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256606 ave 256606 max 256606 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 = 256606 Ave neighs/atom = 146.8 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) = 5.661 | 5.661 | 5.661 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5856.7804 60.100206 120.42325 4.0376658 -399.61185 -0.3717076 -1198.4297 -0.034123666 -5856.7804 2.4266865 1250.9126 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: 11142 ave 11142 max 11142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256606 ave 256606 max 256606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303592 ave 303592 max 303592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303592 Ave neighs/atom = 173.68 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.3076/energy.out -5856.78037500645 variable num_atoms equal "count(all)" print "${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 2.42668647904689 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: 0:00:24