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 = 3.56201 3.56201 3.56201 Created orthogonal box = (0 -56.0981 0) to (34.3508 56.0981 8.7251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.54044 5.42851 5.81673 Created 1491 atoms create_atoms CPU = 0.000488997 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.54044 5.42851 5.81673 Created 1491 atoms create_atoms CPU = 0.000368118 secs 1491 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2940 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.496 | 6.496 | 6.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12777.571 0 -12777.571 10155.873 87 0 -12903.882 0 -12903.882 -5929.1754 Loop time of 1.18857 on 1 procs for 87 steps with 2940 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12777.5709971 -12903.8704985 -12903.8821127 Force two-norm initial, final = 126.569 0.48825 Force max component initial, final = 17.0782 0.107804 Final line search alpha, max atom move = 0.970347 0.104607 Iterations, force evaluations = 87 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 97.44 Neigh | 0.012753 | 0.012753 | 0.012753 | 0.0 | 1.07 Comm | 0.0085344 | 0.0085344 | 0.0085344 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009185 | | | 0.77 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9249 ave 9249 max 9249 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: 406150 ave 406150 max 406150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406150 Ave neighs/atom = 138.146 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.499 | 6.499 | 6.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -12903.882 0 -12903.882 -5929.1754 33626.761 91 0 -12904.219 0 -12904.219 491.29781 33485.792 Loop time of 0.062084 on 1 procs for 4 steps with 2940 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12903.8821127 -12904.2187849 -12904.2192938 Force two-norm initial, final = 219.902 0.761533 Force max component initial, final = 176.682 0.161615 Final line search alpha, max atom move = 0.000208799 3.37452e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060055 | 0.060055 | 0.060055 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001611 | | | 2.59 Nlocal: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9561 ave 9561 max 9561 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: 406274 ave 406274 max 406274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406274 Ave neighs/atom = 138.188 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.637 | 6.637 | 6.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12904.219 0 -12904.219 491.29781 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9576 ave 9576 max 9576 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: 406570 ave 406570 max 406570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406570 Ave neighs/atom = 138.289 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) = 6.637 | 6.637 | 6.637 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 -12904.219 -12904.219 34.260264 112.19623 8.7114733 491.29781 491.29781 -2.6142007 1484.2283 -7.7206437 2.3464091 881.91173 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2940 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: 2940 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9576 ave 9576 max 9576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203285 ave 203285 max 203285 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406570 ave 406570 max 406570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406570 Ave neighs/atom = 138.289 Neighbor list builds = 0 Dangerous builds = 0 2940 -12904.2192937882 eV 2.34640911795846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01