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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -56.9321 0) to (34.8614 56.9321 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62281 5.5092 5.90321 Created 1493 atoms create_atoms CPU = 0.00071907 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62281 5.5092 5.90321 Created 1493 atoms create_atoms CPU = 0.000598907 secs 1493 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 27 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 8.46629 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 7.046 | 7.046 | 7.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10375.734 0 -10375.734 2441.5066 25 0 -10427.154 0 -10427.154 -3106.5577 Loop time of 0.447541 on 1 procs for 25 steps with 2952 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10375.7337066 -10427.145975 -10427.1537533 Force two-norm initial, final = 50.3545 0.280245 Force max component initial, final = 8.53682 0.0565696 Final line search alpha, max atom move = 1 0.0565696 Iterations, force evaluations = 25 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4272 | 0.4272 | 0.4272 | 0.0 | 95.46 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 3.39 Comm | 0.0026224 | 0.0026224 | 0.0026224 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002535 | | | 0.57 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11668 ave 11668 max 11668 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: 596388 ave 596388 max 596388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596388 Ave neighs/atom = 202.028 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.428 | 7.428 | 7.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10427.154 0 -10427.154 -3106.5577 35148.845 28 0 -10427.255 0 -10427.255 -440.99428 35081.6 Loop time of 0.0643258 on 1 procs for 3 steps with 2952 atoms 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10427.1537533 -10427.2507502 -10427.255121 Force two-norm initial, final = 104.334 0.308643 Force max component initial, final = 98.7154 0.0831209 Final line search alpha, max atom move = 5.0902e-05 4.23102e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062662 | 0.062662 | 0.062662 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001307 | | | 2.03 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11668 ave 11668 max 11668 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: 597604 ave 597604 max 597604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597604 Ave neighs/atom = 202.44 Neighbor list builds = 0 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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) = 7.566 | 7.566 | 7.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10427.255 0 -10427.255 -440.99428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11668 ave 11668 max 11668 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: 609008 ave 609008 max 609008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609008 Ave neighs/atom = 206.304 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) = 7.566 | 7.566 | 7.566 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 -10427.255 -10427.255 34.868236 113.86413 8.836138 -440.99428 -440.99428 -3.7968719 -1320.9764 1.7904464 2.3356383 934.73345 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11668 ave 11668 max 11668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304504 ave 304504 max 304504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609008 ave 609008 max 609008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609008 Ave neighs/atom = 206.304 Neighbor list builds = 0 Dangerous builds = 0 2952 -10427.2551209526 eV 2.33563825592325 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00