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 -46.5675 0) to (10.9752 46.5675 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09734 5.17376 5.17376 Created 218 atoms create_atoms CPU = 0.000126839 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09734 5.17376 5.17376 Created 218 atoms create_atoms CPU = 0.00010705 secs 218 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 = 4 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 426 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 = 4 26 2 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1640.0352 0 -1640.0352 1017.6959 494 0 -1663.3962 0 -1663.3962 -77588.227 Loop time of 1.27739 on 1 procs for 494 steps with 426 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1640.03524349 -1663.39468154 -1663.39616114 Force two-norm initial, final = 18.117 0.123789 Force max component initial, final = 7.66344 0.0155417 Final line search alpha, max atom move = 1 0.0155417 Iterations, force evaluations = 494 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 96.84 Neigh | 0.0072951 | 0.0072951 | 0.0072951 | 0.0 | 0.57 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01078 | | | 0.84 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4024 ave 4024 max 4024 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: 57368 ave 57368 max 57368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57368 Ave neighs/atom = 134.667 Neighbor list builds = 5 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 : 494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 494 0 -1663.3962 0 -1663.3962 -77588.227 5288.5026 537 0 -1674.6369 0 -1674.6369 5402.1505 4946.3799 Loop time of 0.0723071 on 1 procs for 43 steps with 426 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1663.39616114 -1674.63559907 -1674.63694679 Force two-norm initial, final = 439.94 2.30363 Force max component initial, final = 313.119 1.21762 Final line search alpha, max atom move = 0.000308508 0.000375646 Iterations, force evaluations = 43 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067751 | 0.067751 | 0.067751 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003488 | | | 4.82 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3994 ave 3994 max 3994 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: 57280 ave 57280 max 57280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57280 Ave neighs/atom = 134.46 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 26 2 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) = 4.64 | 4.64 | 4.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1674.6369 0 -1674.6369 5402.1505 Loop time of 1.90735e-06 on 1 procs for 0 steps with 426 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: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4191 ave 4191 max 4191 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: 61336 ave 61336 max 61336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61336 Ave neighs/atom = 143.981 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) = 4.64 | 4.64 | 4.64 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 -1674.6369 -1674.6369 10.627721 93.135069 4.9972847 5402.1505 5402.1505 381.91188 15542.629 281.9101 2.3056221 1263.9859 Loop time of 9.53674e-07 on 1 procs for 0 steps with 426 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: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4191 ave 4191 max 4191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30668 ave 30668 max 30668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61336 ave 61336 max 61336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61336 Ave neighs/atom = 143.981 Neighbor list builds = 0 Dangerous builds = 0 426 -1674.63694679125 eV 2.30562207857683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01