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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -40.9006 0) to (17.7089 40.9006 6.26104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90297 5.11212 6.26104 Created 396 atoms create_atoms CPU = 0.000198126 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90297 5.11212 6.26104 Created 396 atoms create_atoms CPU = 0.000118017 secs 396 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 15 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 764 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.849 | 5.849 | 5.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2639.719 0 -2639.719 23591.507 36 0 -2693.048 0 -2693.048 -3558.4344 Loop time of 0.540709 on 1 procs for 36 steps with 764 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 = -2639.71899305 -2693.04611756 -2693.04804478 Force two-norm initial, final = 52.5924 0.117075 Force max component initial, final = 9.37851 0.0141672 Final line search alpha, max atom move = 1 0.0141672 Iterations, force evaluations = 36 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5267 | 0.5267 | 0.5267 | 0.0 | 97.41 Neigh | 0.0093009 | 0.0093009 | 0.0093009 | 0.0 | 1.72 Comm | 0.0033267 | 0.0033267 | 0.0033267 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001377 | | | 0.25 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9258 ave 9258 max 9258 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: 351928 ave 351928 max 351928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351928 Ave neighs/atom = 460.639 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.849 | 5.849 | 5.849 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2693.048 0 -2693.048 -3558.4344 9069.7894 39 0 -2693.073 0 -2693.073 -1314.8334 9054.522 Loop time of 0.036608 on 1 procs for 3 steps with 764 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2693.04804478 -2693.07203504 -2693.07298127 Force two-norm initial, final = 24.6355 1.10379 Force max component initial, final = 23.9992 1.07598 Final line search alpha, max atom move = 0.00020747 0.000223233 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035867 | 0.035867 | 0.035867 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000526 | | | 1.44 Nlocal: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 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: 351864 ave 351864 max 351864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351864 Ave neighs/atom = 460.555 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.987 | 5.987 | 5.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2693.073 0 -2693.073 -1314.8334 Loop time of 9.53674e-07 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9286 ave 9286 max 9286 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: 352032 ave 352032 max 352032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352032 Ave neighs/atom = 460.775 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) = 5.987 | 5.987 | 5.987 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 -2693.073 -2693.073 17.672098 81.801116 6.2635159 -1314.8334 -1314.8334 -189.99587 -3717.3017 -37.202532 2.3832755 402.17661 Loop time of 1.90735e-06 on 1 procs for 0 steps with 764 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: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9286 ave 9286 max 9286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176016 ave 176016 max 176016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352032 ave 352032 max 352032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352032 Ave neighs/atom = 460.775 Neighbor list builds = 0 Dangerous builds = 0 764 -2693.07298126697 eV 2.38327546348415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00