LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -42.8787 0) to (52.5111 42.8787 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03531 5.28598 5.79447 Created 1758 atoms create_atoms CPU = 0.000844002 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03531 5.28598 5.79447 Created 1757 atoms create_atoms CPU = 0.000755072 secs 1757 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 41 atoms, new total = 3474 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.492 | 7.492 | 7.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13814.659 0 -13814.659 22592.749 86 0 -14014.342 0 -14014.342 4946.7562 Loop time of 2.26482 on 1 procs for 86 steps with 3474 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 = -13814.6587152 -14014.3279855 -14014.3416565 Force two-norm initial, final = 165.647 0.408884 Force max component initial, final = 20.4751 0.0800584 Final line search alpha, max atom move = 1 0.0800584 Iterations, force evaluations = 86 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1698 | 2.1698 | 2.1698 | 0.0 | 95.81 Neigh | 0.072802 | 0.072802 | 0.072802 | 0.0 | 3.21 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01061 | | | 0.47 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11839 ave 11839 max 11839 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: 679292 ave 679292 max 679292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679292 Ave neighs/atom = 195.536 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.492 | 7.492 | 7.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -14014.342 0 -14014.342 4946.7562 39140.669 89 0 -14014.593 0 -14014.593 276.18309 39211.786 Loop time of 0.068723 on 1 procs for 3 steps with 3474 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 = -14014.3416565 -14014.5800222 -14014.5931133 Force two-norm initial, final = 233.952 15.927 Force max component initial, final = 226.428 15.1387 Final line search alpha, max atom move = 2.37818e-05 0.000360026 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067257 | 0.067257 | 0.067257 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 1.69 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11835 ave 11835 max 11835 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: 679662 ave 679662 max 679662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679662 Ave neighs/atom = 195.642 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.627 | 7.627 | 7.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14014.593 0 -14014.593 276.18309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 atoms 314.6% 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: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11779 ave 11779 max 11779 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: 679060 ave 679060 max 679060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679060 Ave neighs/atom = 195.469 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) = 7.627 | 7.627 | 7.627 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 -14014.593 -14014.593 52.4915 85.757431 8.7107565 276.18309 276.18309 200.78506 7.8469157 619.9173 2.3229335 1530.2376 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 atoms 209.7% 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: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11779 ave 11779 max 11779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339530 ave 339530 max 339530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679060 ave 679060 max 679060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679060 Ave neighs/atom = 195.469 Neighbor list builds = 0 Dangerous builds = 0 3474 -14014.5931133476 eV 2.32293345312711 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02