LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.0501806736 Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 region whole block 0 60.21026433279837 -60.21431451347197 60.21431451347197 0 4.0501806736 units box create_box 2 whole Created orthogonal box = (0 -60.2143 0) to (60.2103 60.2143 4.05018) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.21431451347197 INF INF units box lattice fcc 4.0501806736 orient x 11 -10 0 orient y 10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72134 5.72134 4.05018 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 -60.21431451347197 0.0 INF INF units box lattice fcc 4.0501806736 orient x 11 10 0 orient y -10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72134 5.72134 4.05018 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_Zhou_Johnson_Al__MO_131650261510_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.0250903368 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 28 atoms, new total = 1744 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6217.9926 0 -6217.9926 -2185.0747 130 0 -6238.1437 0 -6238.1437 -6502.1696 Loop time of 1.44346 on 1 procs for 130 steps with 1744 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6217.99259354 -6238.14366455 -6238.14366455 Force two-norm initial, final = 11.2028 0.00585893 Force max component initial, final = 2.07571 0.000729462 Final line search alpha, max atom move = 0.000244141 1.78091e-07 Iterations, force evaluations = 130 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4043 | 1.4043 | 1.4043 | 0.0 | 97.29 Neigh | 0.019842 | 0.019842 | 0.019842 | 0.0 | 1.37 Comm | 0.010549 | 0.010549 | 0.010549 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008755 | | | 0.61 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10921 ave 10921 max 10921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205761 ave 205761 max 205761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205761 Ave neighs/atom = 117.982 Neighbor list builds = 4 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -6238.1437 0 -6238.1437 -6502.1696 29368.02 138 0 -6238.5314 0 -6238.5314 -1334.2179 29168.943 Loop time of 0.250674 on 1 procs for 8 steps with 1744 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6238.14366455 -6238.53142358 -6238.53142358 Force two-norm initial, final = 151.405 0.086997 Force max component initial, final = 114.498 0.0116495 Final line search alpha, max atom move = 9.24682e-07 1.07721e-08 Iterations, force evaluations = 8 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24147 | 0.24147 | 0.24147 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007443 | | | 2.97 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10911 ave 10911 max 10911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205883 ave 205883 max 205883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205883 Ave neighs/atom = 118.052 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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) = 5.656 | 5.656 | 5.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6238.5314 0 -6238.5314 -1334.2179 Loop time of 0 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10931 ave 10931 max 10931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205959 ave 205959 max 205959 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 = 205959 Ave neighs/atom = 118.096 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) = 5.656 | 5.656 | 5.656 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6238.5314 60.075168 120.42863 4.0317719 -1334.2179 0.45218061 -4003.4964 0.39048552 -6238.5314 2.6088986 190.02751 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1744 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 | | 1.192e-06 | | |100.00 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10931 ave 10931 max 10931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205959 ave 205959 max 205959 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244264 ave 244264 max 244264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244264 Ave neighs/atom = 140.06 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_084.5474/energy.out -6238.53142358151 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_084.5474/numatoms.out 1744 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_084.5474/mindistance.out 2.6088986420041 write_dump all cfg output/dump_084.5474/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_084.5474/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01