LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -43.29 0) to (53.0147 43.29 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1690 atoms create_atoms CPU = 0.000773907 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05883 5.56539 5.97408 Created 1690 atoms create_atoms CPU = 0.000656843 secs 1690 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3342 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13217.864 0 -13217.864 6050.1089 1357 0 -13539.659 0 -13539.659 -70143.257 Loop time of 27.3068 on 1 procs for 1357 steps with 3342 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13217.8642612 -13539.6481742 -13539.6594887 Force two-norm initial, final = 58.683 0.31216 Force max component initial, final = 5.63447 0.0453532 Final line search alpha, max atom move = 0.573759 0.0260218 Iterations, force evaluations = 1357 2659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.613 | 26.613 | 26.613 | 0.0 | 97.46 Neigh | 0.34563 | 0.34563 | 0.34563 | 0.0 | 1.27 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1803 | | | 0.66 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9764 ave 9764 max 9764 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: 461088 ave 461088 max 461088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461088 Ave neighs/atom = 137.968 Neighbor list builds = 25 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 : 1357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1357 0 -13539.659 0 -13539.659 -70143.257 41131.734 1406 0 -13600.506 0 -13600.506 -28628.199 40135.956 Loop time of 0.512931 on 1 procs for 49 steps with 3342 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13539.6594887 -13600.5036074 -13600.5060021 Force two-norm initial, final = 2640.09 11.365 Force max component initial, final = 2639.38 8.02275 Final line search alpha, max atom move = 0.000510243 0.00409355 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46703 | 0.46703 | 0.46703 | 0.0 | 91.05 Neigh | 0.028415 | 0.028415 | 0.028415 | 0.0 | 5.54 Comm | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01422 | | | 2.77 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9782 ave 9782 max 9782 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: 468034 ave 468034 max 468034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468034 Ave neighs/atom = 140.046 Neighbor list builds = 2 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13600.506 0 -13600.506 -28628.199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9691 ave 9691 max 9691 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: 469368 ave 469368 max 469368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469368 Ave neighs/atom = 140.445 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.672 | 6.672 | 6.672 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 -13600.506 -13600.506 50.56057 86.580029 9.1686188 -28628.199 -28628.199 239.89706 -85796.822 -327.67335 2.2246063 3524.279 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9691 ave 9691 max 9691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234684 ave 234684 max 234684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469368 ave 469368 max 469368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469368 Ave neighs/atom = 140.445 Neighbor list builds = 0 Dangerous builds = 0 3342 -13600.5060020757 eV 2.22460633945616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28