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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -28.1724 0) to (14.0848 28.1724 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.94374 3.94374 2.81696 Created 101 atoms create_atoms CPU = 0.000211 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.94374 3.94374 2.81696 Created 101 atoms create_atoms CPU = 7.00951e-05 secs 101 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 = 4 15 1 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 6 atoms, new total = 196 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 = 4 15 1 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -764.99818 0 -764.99818 5040.0667 127 0 -781.26575 0 -781.26575 7512.9416 Loop time of 0.24351 on 1 procs for 127 steps with 196 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -764.998177323 -781.26498082 -781.265751252 Force two-norm initial, final = 35.8761 0.0973705 Force max component initial, final = 16.4906 0.031316 Final line search alpha, max atom move = 1 0.031316 Iterations, force evaluations = 127 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23597 | 0.23597 | 0.23597 | 0.0 | 96.90 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.43 Comm | 0.0048614 | 0.0048614 | 0.0048614 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001628 | | | 0.67 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 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: 34558 ave 34558 max 34558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34558 Ave neighs/atom = 176.316 Neighbor list builds = 1 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 : 127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127 0 -781.26575 0 -781.26575 7512.9416 2235.5449 206 0 -785.09197 0 -785.09197 15625.613 2225.1125 Loop time of 0.107484 on 1 procs for 79 steps with 196 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 = -781.265751252 -785.091349933 -785.091967848 Force two-norm initial, final = 95.0731 2.02786 Force max component initial, final = 71.5551 1.5362 Final line search alpha, max atom move = 0.000807404 0.00124034 Iterations, force evaluations = 79 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10045 | 0.10045 | 0.10045 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005256 | | | 4.89 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3292 ave 3292 max 3292 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: 34678 ave 34678 max 34678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34678 Ave neighs/atom = 176.929 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 = 4 15 1 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -785.09197 0 -785.09197 15625.613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 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: 34790 ave 34790 max 34790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34790 Ave neighs/atom = 177.5 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) = 4.556 | 4.556 | 4.556 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 -785.09197 -785.09197 14.622539 56.344744 2.7006965 15625.613 15625.613 411.8032 47525.517 -1060.481 2.3203496 234.44662 Loop time of 2.14577e-06 on 1 procs for 0 steps with 196 atoms 93.2% 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17395 ave 17395 max 17395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34790 ave 34790 max 34790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34790 Ave neighs/atom = 177.5 Neighbor list builds = 0 Dangerous builds = 0 196 -785.091967848004 eV 2.32034955031001 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00