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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -38.1707 0) to (46.7449 38.1707 8.9139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94935 5.55157 5.9426 Created 1323 atoms create_atoms CPU = 0.000594854 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94935 5.55157 5.9426 Created 1323 atoms create_atoms CPU = 0.000457048 secs 1323 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 2592 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.141 | 8.141 | 8.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8431.6856 0 -8431.6856 -6753.7566 50 0 -8460.8556 0 -8460.8556 -18265.438 Loop time of 1.63628 on 1 procs for 50 steps with 2592 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8431.68560253 -8460.847363 -8460.85555806 Force two-norm initial, final = 12.5113 0.245802 Force max component initial, final = 1.42637 0.0115373 Final line search alpha, max atom move = 1 0.0115373 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.608 | 1.608 | 1.608 | 0.0 | 98.27 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.92 Comm | 0.0078828 | 0.0078828 | 0.0078828 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005328 | | | 0.33 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11524 ave 11524 max 11524 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: 817714 ave 817714 max 817714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817714 Ave neighs/atom = 315.476 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.144 | 8.144 | 8.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -8460.8556 0 -8460.8556 -18265.438 31809.876 57 0 -8462.5136 0 -8462.5136 -3758.9438 31497.889 Loop time of 0.162993 on 1 procs for 7 steps with 2592 atoms 104.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8460.85555806 -8462.51309189 -8462.51360826 Force two-norm initial, final = 470.198 0.422563 Force max component initial, final = 352.953 0.0671312 Final line search alpha, max atom move = 0.000214694 1.44127e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15997 | 0.15997 | 0.15997 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002375 | | | 1.46 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11784 ave 11784 max 11784 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: 818214 ave 818214 max 818214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818214 Ave neighs/atom = 315.669 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.282 | 8.282 | 8.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8462.5136 0 -8462.5136 -3758.9438 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 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 | | 1.192e-06 | | |100.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11863 ave 11863 max 11863 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: 818984 ave 818984 max 818984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818984 Ave neighs/atom = 315.966 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) = 8.282 | 8.282 | 8.282 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 -8462.5136 -8462.5136 46.484299 76.341371 8.8759574 -3758.9438 -3758.9438 -0.40150317 -11273.03 -3.4001705 2.2964489 1413.8376 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11863 ave 11863 max 11863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409492 ave 409492 max 409492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 818984 ave 818984 max 818984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818984 Ave neighs/atom = 315.966 Neighbor list builds = 0 Dangerous builds = 0 2592 -8462.51360825624 eV 2.29644891791517 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02