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 = 5.76237 5.76237 4.08165 Created 582 atoms create_atoms CPU = 0.000298023 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76237 5.76237 4.08165 Created 582 atoms create_atoms CPU = 0.000159025 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 20 atoms, new total = 1144 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 -4073.8054 0 -4073.8054 -1698.0031 237 0 -4088.2214 0 -4088.2214 -9041.4926 Loop time of 6.49316 on 1 procs for 237 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4073.80537537 -4088.22143502 -4088.22143502 Force two-norm initial, final = 11.362 1.28647e-07 Force max component initial, final = 2.15924 2.82264e-08 Final line search alpha, max atom move = 1 2.82264e-08 Iterations, force evaluations = 237 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4205 | 6.4205 | 6.4205 | 0.0 | 98.88 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.33 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01467 | | | 0.23 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13738 ave 13738 max 13738 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: 485608 ave 485608 max 485608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485608 Ave neighs/atom = 424.483 Neighbor list builds = 2 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 : 237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237 0 -4088.2214 0 -4088.2214 -9041.4926 19721.635 1237 0 -4088.599 0 -4088.599 -2036.496 19571.677 Loop time of 27.4487 on 1 procs for 1000 steps with 1144 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 = -4088.22143502 -4088.59901288 -4088.59901289 Force two-norm initial, final = 135.767 0.00594092 Force max component initial, final = 102.512 0.00549121 Final line search alpha, max atom move = 0.158594 0.000870871 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.889 | 26.889 | 26.889 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 0.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.42 | | | 1.53 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13759 ave 13759 max 13759 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: 485612 ave 485612 max 485612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485612 Ave neighs/atom = 424.486 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) = 6.421 | 6.421 | 6.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4088.599 0 -4088.599 -2036.496 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13780 ave 13780 max 13780 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: 486652 ave 486652 max 486652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486652 Ave neighs/atom = 425.395 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) = 6.421 | 6.421 | 6.421 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 -4088.599 -4088.599 49.039553 98.307431 4.0597116 -2036.496 -2036.496 -0.038209328 -6109.0027 -0.44710494 2.5583412 316.48136 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13780 ave 13780 max 13780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 243326 ave 243326 max 243326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486652 ave 486652 max 486652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486652 Ave neighs/atom = 425.395 Neighbor list builds = 0 Dangerous builds = 0 1144 -4088.5990128901 eV 2.55834123834683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34