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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -59.9351 0) to (48.9335 59.9351 9.91985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03289 5.74681 6.61324 Created 1758 atoms create_atoms CPU = 0.000741959 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03289 5.74681 6.61324 Created 1758 atoms create_atoms CPU = 0.00061202 secs 1758 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 12 28 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11470.225 0 -11470.225 667.8461 37 0 -11494.321 0 -11494.321 -3310.5477 Loop time of 0.756156 on 1 procs for 37 steps with 3472 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 = -11470.2251497 -11494.3116648 -11494.3210637 Force two-norm initial, final = 23.237 0.207252 Force max component initial, final = 3.60475 0.0253387 Final line search alpha, max atom move = 0.836179 0.0211876 Iterations, force evaluations = 37 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71275 | 0.71275 | 0.71275 | 0.0 | 94.26 Neigh | 0.034365 | 0.034365 | 0.034365 | 0.0 | 4.54 Comm | 0.0043163 | 0.0043163 | 0.0043163 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004727 | | | 0.63 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 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: 601432 ave 601432 max 601432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601432 Ave neighs/atom = 173.224 Neighbor list builds = 2 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -11494.321 0 -11494.321 -3310.5477 58186.529 40 0 -11494.544 0 -11494.544 -318.50072 57956.993 Loop time of 0.0711529 on 1 procs for 3 steps with 3472 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11494.3210637 -11494.5418734 -11494.5443476 Force two-norm initial, final = 161.508 7.38543 Force max component initial, final = 120.605 7.03311 Final line search alpha, max atom move = 9.44706e-05 0.000664422 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069446 | 0.069446 | 0.069446 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001375 | | | 1.93 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 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: 601460 ave 601460 max 601460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601460 Ave neighs/atom = 173.232 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.534 | 7.534 | 7.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11494.544 0 -11494.544 -318.50072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 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: 601786 ave 601786 max 601786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601786 Ave neighs/atom = 173.325 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) = 7.534 | 7.534 | 7.534 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 -11494.544 -11494.544 48.814979 119.87015 9.9047079 -318.50072 -318.50072 61.82091 -1211.4511 194.12805 2.5749531 1922.9141 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11255 ave 11255 max 11255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300893 ave 300893 max 300893 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601786 ave 601786 max 601786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601786 Ave neighs/atom = 173.325 Neighbor list builds = 0 Dangerous builds = 0 3472 -11494.5443475725 eV 2.57495306962042 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01