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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -46.8718 0) to (27.0599 46.8718 4.5959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16306 4.20621 4.5959 Created 627 atoms create_atoms CPU = 0.000451088 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16306 4.20621 4.5959 Created 627 atoms create_atoms CPU = 0.000342131 secs 627 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 25 2 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1248 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9998.9014 0 -9998.9014 134080.98 45 0 -10393.642 0 -10393.642 48173.232 Loop time of 2.5322 on 1 procs for 45 steps with 1248 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 = -9998.90139567 -10393.633122 -10393.6422196 Force two-norm initial, final = 492.968 0.634645 Force max component initial, final = 85.5034 0.0836082 Final line search alpha, max atom move = 0.55329 0.0462595 Iterations, force evaluations = 45 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5202 | 2.5202 | 2.5202 | 0.0 | 99.53 Neigh | 0.004847 | 0.004847 | 0.004847 | 0.0 | 0.19 Comm | 0.0045686 | 0.0045686 | 0.0045686 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002572 | | | 0.10 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 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: 224180 ave 224180 max 224180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224180 Ave neighs/atom = 179.631 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -10393.642 0 -10393.642 48173.232 11658.39 49 0 -10394.294 0 -10394.294 17252.78 11709.847 Loop time of 0.204235 on 1 procs for 4 steps with 1248 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10393.6422196 -10394.2925679 -10394.2936471 Force two-norm initial, final = 400.817 0.735626 Force max component initial, final = 338.203 0.105336 Final line search alpha, max atom move = 9.12595e-05 9.61294e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20296 | 0.20296 | 0.20296 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000942 | | | 0.46 Nlocal: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 224128 ave 224128 max 224128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224128 Ave neighs/atom = 179.59 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10394.294 0 -10394.294 17252.78 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1248 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 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: 223894 ave 223894 max 223894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223894 Ave neighs/atom = 179.402 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) = 5.61 | 5.61 | 5.61 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 -10394.294 -10394.294 27.099792 93.74361 4.6093916 17252.78 17252.78 -2.0444118 51770.087 -9.7033496 2.1653643 555.66577 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1248 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111947 ave 111947 max 111947 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223894 ave 223894 max 223894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223894 Ave neighs/atom = 179.402 Neighbor list builds = 0 Dangerous builds = 0 1248 -10394.2936470786 eV 2.1653642700125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02