LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999995232 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 50.74635395144507 -50.750403951397395 50.750403951397395 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -50.7504 0) to (50.7464 50.7504 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 50.750403951397395 INF INF units box lattice fcc 4.04999995232 orient x 11 -6 0 orient y 6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49483 5.49483 4.05 create_atoms 1 region upper Created 630 atoms group upper type 1 630 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.63848383876375 0 0.3333333333333333 region lower block INF INF -50.750403951397395 0.0 INF INF units box lattice fcc 4.04999995232 orient x 11 6 0 orient y -6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49483 5.49483 4.05 create_atoms 2 region lower Created 630 atoms group lower type 2 630 atoms in group lower displace_atoms lower move -5.63848383876375 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499997616 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 = 12 24 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 22 atoms, new total = 1238 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 = 12 24 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4133.6569 0 -4133.6569 -2547.6093 255 0 -4146.841 0 -4146.841 -6016.833 Loop time of 1.7284 on 1 procs for 255 steps with 1238 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4133.65692 -4146.84100795 -4146.84100795 Force two-norm initial, final = 10.187 3.43923e-07 Force max component initial, final = 1.84856 3.75321e-08 Final line search alpha, max atom move = 1 3.75321e-08 Iterations, force evaluations = 255 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6999 | 1.6999 | 1.6999 | 0.0 | 98.35 Neigh | 0.0068359 | 0.0068359 | 0.0068359 | 0.0 | 0.40 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01049 | | | 0.61 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181324 ave 181324 max 181324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181324 Ave neighs/atom = 146.465 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255 0 -4146.841 0 -4146.841 -6016.833 20860.723 1255 0 -4147.1033 0 -4147.1033 -766.80261 20720.531 Loop time of 7.09439 on 1 procs for 1000 steps with 1238 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 = -4146.84100795 -4147.10332732 -4147.10332733 Force two-norm initial, final = 108.662 0.00431534 Force max component initial, final = 80.8771 0.0037086 Final line search alpha, max atom move = 0.148123 0.000549328 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8553 | 6.8553 | 6.8553 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042734 | 0.042734 | 0.042734 | 0.0 | 0.60 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1963 | | | 2.77 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181632 ave 181632 max 181632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181632 Ave neighs/atom = 146.714 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 = 12 24 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4147.1033 0 -4147.1033 -766.80261 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181835 ave 181835 max 181835 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 = 181835 Ave neighs/atom = 146.878 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) = 5.146 | 5.146 | 5.146 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4147.1033 50.608216 101.50081 4.0337628 -766.80261 -0.13942831 -2300.554 0.28561083 -4147.1033 2.5151731 962.21929 Loop time of 0 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181835 ave 181835 max 181835 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214376 ave 214376 max 214376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214376 Ave neighs/atom = 173.163 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_057.2209/energy.out -4147.1033273259 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_057.2209/numatoms.out 1238 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_057.2209/mindistance.out 2.51517308066253 write_dump all cfg output/dump_057.2209/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_057.2209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08