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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -69.4196 0) to (40.0773 69.4196 6.28462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91305 5.31051 6.28462 Created 1465 atoms create_atoms CPU = 0.000887871 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91305 5.31051 6.28462 Created 1465 atoms create_atoms CPU = 0.000798941 secs 1465 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 37 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2900 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12091.752 0 -12091.752 28.393421 470 0 -12288.247 0 -12288.247 -28909.842 Loop time of 8.2818 on 1 procs for 470 steps with 2900 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 = -12091.7519248 -12288.2350194 -12288.2469222 Force two-norm initial, final = 43.6374 0.387079 Force max component initial, final = 13.6925 0.150487 Final line search alpha, max atom move = 0.734216 0.11049 Iterations, force evaluations = 470 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9599 | 7.9599 | 7.9599 | 0.0 | 96.11 Neigh | 0.19594 | 0.19594 | 0.19594 | 0.0 | 2.37 Comm | 0.073296 | 0.073296 | 0.073296 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05271 | | | 0.64 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12116 ave 12116 max 12116 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: 448962 ave 448962 max 448962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448962 Ave neighs/atom = 154.814 Neighbor list builds = 16 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.602 | 6.602 | 6.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 470 0 -12288.247 0 -12288.247 -28909.842 34969.521 488 0 -12295.49 0 -12295.49 -11550.371 34575.734 Loop time of 0.16288 on 1 procs for 18 steps with 2900 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12288.2469222 -12295.4864636 -12295.490221 Force two-norm initial, final = 845.488 2.40075 Force max component initial, final = 843.643 0.399882 Final line search alpha, max atom move = 8.37545e-05 3.34919e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15662 | 0.15662 | 0.15662 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004956 | | | 3.04 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12128 ave 12128 max 12128 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: 448988 ave 448988 max 448988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448988 Ave neighs/atom = 154.823 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.739 | 6.739 | 6.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12295.49 0 -12295.49 -11550.371 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12125 ave 12125 max 12125 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: 455216 ave 455216 max 455216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455216 Ave neighs/atom = 156.971 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) = 6.739 | 6.739 | 6.739 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 -12295.49 -12295.49 39.387979 138.83913 6.3226019 -11550.371 -11550.371 2.2716324 -34634.742 -18.641788 2.2818186 9034.2885 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12125 ave 12125 max 12125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227608 ave 227608 max 227608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455216 ave 455216 max 455216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455216 Ave neighs/atom = 156.971 Neighbor list builds = 0 Dangerous builds = 0 2900 -12295.4895296188 eV 2.28181855894767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08