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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -43.2905 0) to (53.0153 43.2905 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1690 atoms create_atoms CPU = 0.000775814 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1690 atoms create_atoms CPU = 0.000681877 secs 1690 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3342 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12840.769 0 -12840.769 8302.608 1094 0 -13182.779 0 -13182.779 -73221.287 Loop time of 21.4073 on 1 procs for 1094 steps with 3342 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 = -12840.769404 -13182.7662708 -13182.7790894 Force two-norm initial, final = 92.2215 0.334271 Force max component initial, final = 7.16689 0.0369365 Final line search alpha, max atom move = 1 0.0369365 Iterations, force evaluations = 1094 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.801 | 20.801 | 20.801 | 0.0 | 97.17 Neigh | 0.32492 | 0.32492 | 0.32492 | 0.0 | 1.52 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1458 | | | 0.68 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9842 ave 9842 max 9842 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: 460090 ave 460090 max 460090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460090 Ave neighs/atom = 137.669 Neighbor list builds = 24 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 : 1094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.536 | 6.536 | 6.536 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1094 0 -13182.779 0 -13182.779 -73221.287 41133.084 1141 0 -13239.885 0 -13239.885 -34680.185 40251.184 Loop time of 0.568769 on 1 procs for 47 steps with 3342 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13182.7790894 -13239.8806886 -13239.8847688 Force two-norm initial, final = 2572.99 4.6655 Force max component initial, final = 2572.99 1.08849 Final line search alpha, max atom move = 7.98067e-05 8.68688e-05 Iterations, force evaluations = 47 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52312 | 0.52312 | 0.52312 | 0.0 | 91.97 Neigh | 0.027029 | 0.027029 | 0.027029 | 0.0 | 4.75 Comm | 0.0033846 | 0.0033846 | 0.0033846 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01524 | | | 2.68 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9843 ave 9843 max 9843 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: 467262 ave 467262 max 467262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467262 Ave neighs/atom = 139.815 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 14 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13239.885 0 -13239.885 -34680.185 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3342 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 | | 2.146e-06 | | |100.00 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734 ave 9734 max 9734 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: 468694 ave 468694 max 468694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468694 Ave neighs/atom = 140.244 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) = 6.672 | 6.672 | 6.672 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 -13239.885 -13239.885 50.692909 86.580976 9.1708369 -34680.185 -34680.185 28.750008 -104024.97 -44.340245 2.3042412 1926.6044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734 ave 9734 max 9734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234347 ave 234347 max 234347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468694 ave 468694 max 468694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468694 Ave neighs/atom = 140.244 Neighbor list builds = 0 Dangerous builds = 0 3342 -13239.8847688456 eV 2.30424124931345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22