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 -59.4339 0) to (29.7149 59.4339 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04593 5.04593 4.08165 Created 426 atoms create_atoms CPU = 0.000244141 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04593 5.04593 4.08165 Created 426 atoms create_atoms CPU = 0.000123024 secs 426 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 = 5 20 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 18 atoms, new total = 834 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 = 5 20 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) = 5.842 | 5.842 | 5.842 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2971.1397 0 -2971.1397 -2927.5544 204 0 -2978.5075 0 -2978.5075 -9945.6609 Loop time of 4.07969 on 1 procs for 204 steps with 834 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 = -2971.1397178 -2978.50750121 -2978.50750121 Force two-norm initial, final = 7.10442 6.59662e-06 Force max component initial, final = 2.27509 8.97238e-07 Final line search alpha, max atom move = 1 8.97238e-07 Iterations, force evaluations = 204 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0344 | 4.0344 | 4.0344 | 0.0 | 98.89 Neigh | 0.0083759 | 0.0083759 | 0.0083759 | 0.0 | 0.21 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009978 | | | 0.24 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11885 ave 11885 max 11885 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: 352992 ave 352992 max 352992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352992 Ave neighs/atom = 423.252 Neighbor list builds = 1 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.842 | 5.842 | 5.842 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -2978.5075 0 -2978.5075 -9945.6609 14416.988 1204 0 -2978.8531 0 -2978.8531 -2021.8331 14291.88 Loop time of 20.4387 on 1 procs for 1000 steps with 834 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 = -2978.50750121 -2978.85312798 -2978.85312832 Force two-norm initial, final = 110.829 0.0502612 Force max component initial, final = 81.7312 0.0395317 Final line search alpha, max atom move = 0.0132224 0.000522704 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.959 | 19.959 | 19.959 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3576 | | | 1.75 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11892 ave 11892 max 11892 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: 354288 ave 354288 max 354288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354288 Ave neighs/atom = 424.806 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 = 5 20 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) = 5.98 | 5.98 | 5.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2978.8531 0 -2978.8531 -2021.8331 Loop time of 1.19209e-06 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11920 ave 11920 max 11920 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: 354680 ave 354680 max 354680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354680 Ave neighs/atom = 425.276 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) = 5.98 | 5.98 | 5.98 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 -2978.8531 -2978.8531 29.613033 118.86775 4.0601532 -2021.8331 -2021.8331 1.5433446 -6062.6343 -4.4083164 2.5459636 542.32944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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 | | 9.537e-07 | | |100.00 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11920 ave 11920 max 11920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177340 ave 177340 max 177340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354680 ave 354680 max 354680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354680 Ave neighs/atom = 425.276 Neighbor list builds = 0 Dangerous builds = 0 834 -2978.85312832238 eV 2.54596361547688 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24