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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -43.8309 0) to (35.7848 43.8309 8.85445) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11212 5.06846 5.90297 Created 1184 atoms create_atoms CPU = 0.000455856 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11212 5.06846 5.90297 Created 1184 atoms create_atoms CPU = 0.000330925 secs 1184 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 16 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 8.934 | 8.934 | 8.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8129.1517 0 -8129.1517 872.03813 81 0 -8176.1941 0 -8176.1941 -12030.48 Loop time of 4.35594 on 1 procs for 81 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8129.15167089 -8176.18750725 -8176.19414338 Force two-norm initial, final = 38.5162 0.22919 Force max component initial, final = 7.03149 0.0264432 Final line search alpha, max atom move = 1 0.0264432 Iterations, force evaluations = 81 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2776 | 4.2776 | 4.2776 | 0.0 | 98.20 Neigh | 0.054507 | 0.054507 | 0.054507 | 0.0 | 1.25 Comm | 0.015699 | 0.015699 | 0.015699 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008131 | | | 0.19 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14041 ave 14041 max 14041 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: 1.06134e+06 ave 1.06134e+06 max 1.06134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061344 Ave neighs/atom = 457.476 Neighbor list builds = 2 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.44 | 12.44 | 12.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -8176.1941 0 -8176.1941 -12030.48 27776.066 86 0 -8176.8222 0 -8176.8222 -2867.0229 27581.577 Loop time of 0.161728 on 1 procs for 5 steps with 2320 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8176.19414338 -8176.82186275 -8176.82217729 Force two-norm initial, final = 252.336 0.372775 Force max component initial, final = 179.179 0.0589848 Final line search alpha, max atom move = 0.000406485 2.39764e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15959 | 0.15959 | 0.15959 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 0.98 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14109 ave 14109 max 14109 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: 1.06006e+06 ave 1.06006e+06 max 1.06006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060064 Ave neighs/atom = 456.924 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8176.8222 0 -8176.8222 -2867.0229 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 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: 1.06136e+06 ave 1.06136e+06 max 1.06136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061360 Ave neighs/atom = 457.483 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) = 12.2 | 12.2 | 12.2 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 -8176.8222 -8176.8222 35.651965 87.661792 8.8252148 -2867.0229 -2867.0229 -0.41293903 -8597.2406 -3.4150333 2.2648081 1361.6432 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14137 ave 14137 max 14137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530680 ave 530680 max 530680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.06136e+06 ave 1.06136e+06 max 1.06136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1061360 Ave neighs/atom = 457.483 Neighbor list builds = 0 Dangerous builds = 0 2320 -8176.82217728678 eV 2.2648080595646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04