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 (32.9256 46.5675 5.17377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09734 6.32349 5.17377 Created 650 atoms create_atoms CPU = 0.000543118 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09734 6.32349 5.17377 Created 650 atoms create_atoms CPU = 0.000392914 secs 650 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 = 10 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 8 atoms, new total = 1292 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 = 10 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) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4980.1175 0 -4980.1175 7946.2281 497 0 -5061.9208 0 -5061.9208 -67733.997 Loop time of 3.75986 on 1 procs for 497 steps with 1292 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 = -4980.11747557 -5061.91607031 -5061.92080135 Force two-norm initial, final = 49.4699 0.217318 Force max component initial, final = 15.4267 0.0265298 Final line search alpha, max atom move = 1 0.0265298 Iterations, force evaluations = 497 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6517 | 3.6517 | 3.6517 | 0.0 | 97.12 Neigh | 0.036954 | 0.036954 | 0.036954 | 0.0 | 0.98 Comm | 0.043243 | 0.043243 | 0.043243 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02798 | | | 0.74 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 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: 174860 ave 174860 max 174860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174860 Ave neighs/atom = 135.341 Neighbor list builds = 8 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 : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -5061.9208 0 -5061.9208 -67733.997 15865.524 583 0 -5097.8609 0 -5097.8609 -26926.487 15638.032 Loop time of 0.362086 on 1 procs for 86 steps with 1292 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5061.92080135 -5097.85959511 -5097.86088468 Force two-norm initial, final = 1164.82 6.06537 Force max component initial, final = 1164 3.75232 Final line search alpha, max atom move = 0.000203662 0.000764206 Iterations, force evaluations = 86 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33646 | 0.33646 | 0.33646 | 0.0 | 92.92 Neigh | 0.0079298 | 0.0079298 | 0.0079298 | 0.0 | 2.19 Comm | 0.003881 | 0.003881 | 0.003881 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01382 | | | 3.82 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485 ave 6485 max 6485 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: 181248 ave 181248 max 181248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181248 Ave neighs/atom = 140.285 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 = 9 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) = 5.201 | 5.201 | 5.201 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5097.8609 0 -5097.8609 -26926.487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485 ave 6485 max 6485 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: 181312 ave 181312 max 181312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181312 Ave neighs/atom = 140.334 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) = 5.201 | 5.201 | 5.201 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 -5097.8609 -5097.8609 30.899498 93.1351 5.4339708 -26926.487 -26926.487 360.78207 -81366.308 226.06539 2.2703373 2431.8863 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485 ave 6485 max 6485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90656 ave 90656 max 90656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181312 ave 181312 max 181312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181312 Ave neighs/atom = 140.334 Neighbor list builds = 0 Dangerous builds = 0 1292 -5097.86088468088 eV 2.27033732609601 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04