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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -43.0558 0) to (52.7279 43.0558 8.91264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.02604 5.53527 5.94176 Created 1689 atoms create_atoms CPU = 0.000694036 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.02604 5.53527 5.94176 Created 1689 atoms create_atoms CPU = 0.000624895 secs 1689 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 = 11 18 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 66 atoms, new total = 3312 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 = 11 18 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11161.152 0 -11161.152 -1548.682 50 0 -11234.684 0 -11234.684 -16708.792 Loop time of 2.05342 on 1 procs for 50 steps with 3312 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11161.1516542 -11234.6736199 -11234.6836336 Force two-norm initial, final = 50.847 0.273517 Force max component initial, final = 4.39346 0.0098014 Final line search alpha, max atom move = 1 0.0098014 Iterations, force evaluations = 50 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0088 | 2.0088 | 2.0088 | 0.0 | 97.82 Neigh | 0.028855 | 0.028855 | 0.028855 | 0.0 | 1.41 Comm | 0.0092828 | 0.0092828 | 0.0092828 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006524 | | | 0.32 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13827 ave 13827 max 13827 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: 1.04583e+06 ave 1.04583e+06 max 1.04583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1045828 Ave neighs/atom = 315.769 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11234.684 0 -11234.684 -16708.792 40467.618 56 0 -11236.468 0 -11236.468 -3608.0224 40092.572 Loop time of 0.232278 on 1 procs for 6 steps with 3312 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11234.6836336 -11236.4674255 -11236.4676817 Force two-norm initial, final = 538.979 0.397388 Force max component initial, final = 400.213 0.0323034 Final line search alpha, max atom move = 0.000303778 9.81307e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22841 | 0.22841 | 0.22841 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003026 | | | 1.30 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14122 ave 14122 max 14122 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: 1.04836e+06 ave 1.04836e+06 max 1.04836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1048362 Ave neighs/atom = 316.534 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 = 11 18 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) = 12.47 | 12.47 | 12.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11236.468 0 -11236.468 -3608.0224 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 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: 1.04977e+06 ave 1.04977e+06 max 1.04977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049766 Ave neighs/atom = 316.958 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) = 12.47 | 12.47 | 12.47 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 -11236.468 -11236.468 52.461875 86.111522 8.8748055 -3608.0224 -3608.0224 0.76046169 -10823.542 -1.2854267 2.4065088 1532.3826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14142 ave 14142 max 14142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 524883 ave 524883 max 524883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04977e+06 ave 1.04977e+06 max 1.04977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1049766 Ave neighs/atom = 316.958 Neighbor list builds = 0 Dangerous builds = 0 3312 -11236.4676816814 eV 2.40650877603534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02