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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -36.281 0) to (7.40516 36.281 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4431 4.83703 5.40796 Created 242 atoms create_atoms CPU = 0.000154018 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4431 4.83703 5.40796 Created 242 atoms create_atoms CPU = 0.000119925 secs 242 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 472 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1811.8212 0 -1811.8212 21254.755 92 0 -1837.3789 0 -1837.3789 176562.37 Loop time of 0.422088 on 1 procs for 92 steps with 472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1811.82119185 -1837.37743402 -1837.37893205 Force two-norm initial, final = 47.2013 0.223524 Force max component initial, final = 11.2084 0.0200791 Final line search alpha, max atom move = 0.932805 0.0187299 Iterations, force evaluations = 92 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41307 | 0.41307 | 0.41307 | 0.0 | 97.86 Neigh | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.46 Comm | 0.004508 | 0.004508 | 0.004508 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002562 | | | 0.61 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4397 ave 4397 max 4397 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: 90604 ave 90604 max 90604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90604 Ave neighs/atom = 191.958 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -1837.3789 0 -1837.3789 176562.37 4358.8207 942 0 -1892.2093 0 -1892.2093 -16364.045 5146.9109 Loop time of 2.23691 on 1 procs for 850 steps with 472 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1837.37893205 -1892.20873946 -1892.20932339 Force two-norm initial, final = 544.189 2.12423 Force max component initial, final = 432.139 1.31903 Final line search alpha, max atom move = 0.000371033 0.000489404 Iterations, force evaluations = 850 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1447 | 2.1447 | 2.1447 | 0.0 | 95.88 Neigh | 0.0038931 | 0.0038931 | 0.0038931 | 0.0 | 0.17 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06834 | | | 3.06 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 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: 76656 ave 76656 max 76656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76656 Ave neighs/atom = 162.407 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1892.2093 0 -1892.2093 -16364.045 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 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: 76644 ave 76644 max 76644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76644 Ave neighs/atom = 162.381 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) = 4.711 | 4.711 | 4.711 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 -1892.2093 -1892.2093 8.702113 72.562065 8.1510264 -16364.045 -16364.045 482.51353 -49639.796 65.146082 2.274068 1664.5805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3920 ave 3920 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38322 ave 38322 max 38322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76644 ave 76644 max 76644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76644 Ave neighs/atom = 162.381 Neighbor list builds = 0 Dangerous builds = 0 472 -1892.209323388 eV 2.27406799626531 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02