LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -49.1537 0) to (49.1496 49.1537 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40652 4.40652 4.08165 Created 582 atoms create_atoms CPU = 0.00019908 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40652 4.40652 4.08165 Created 582 atoms create_atoms CPU = 7.70092e-05 secs 582 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 17 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: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1142 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4070.1311 0 -4070.1311 -2756.4017 273 0 -4079.4303 0 -4079.4303 -9539.656 Loop time of 7.82554 on 1 procs for 273 steps with 1142 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4070.1310901 -4079.4303046 -4079.4303046 Force two-norm initial, final = 8.4336 3.80196e-06 Force max component initial, final = 2.51556 4.79167e-07 Final line search alpha, max atom move = 1 4.79167e-07 Iterations, force evaluations = 273 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7393 | 7.7393 | 7.7393 | 0.0 | 98.90 Neigh | 0.028297 | 0.028297 | 0.028297 | 0.0 | 0.36 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01641 | | | 0.21 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13668 ave 13668 max 13668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484384 ave 484384 max 484384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484384 Ave neighs/atom = 424.154 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -4079.4303 0 -4079.4303 -9539.656 19721.635 1273 0 -4079.8346 0 -4079.8346 -2240.084 19560.326 Loop time of 29.012 on 1 procs for 1000 steps with 1142 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4079.4303046 -4079.83458011 -4079.83458013 Force two-norm initial, final = 138.652 0.021073 Force max component initial, final = 98.7842 0.017858 Final line search alpha, max atom move = 0.0924001 0.00165008 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.441 | 28.441 | 28.441 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.49 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4297 | | | 1.48 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13664 ave 13664 max 13664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484500 ave 484500 max 484500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484500 Ave neighs/atom = 424.256 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d 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 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.42 | 6.42 | 6.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4079.8346 0 -4079.8346 -2240.084 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1142 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13695 ave 13695 max 13695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485800 ave 485800 max 485800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485800 Ave neighs/atom = 425.394 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.42 | 6.42 | 6.42 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4079.8346 -4079.8346 48.94154 98.307431 4.0654826 -2240.084 -2240.084 1.4565432 -6721.8787 0.17009779 2.5888132 222.25521 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1142 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 1.907e-06 | | |100.00 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13695 ave 13695 max 13695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242900 ave 242900 max 242900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485800 ave 485800 max 485800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485800 Ave neighs/atom = 425.394 Neighbor list builds = 0 Dangerous builds = 0 1142 -4079.83458012946 eV 2.58881324190543 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37