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 = 0.000248909 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 = 0.000123024 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 3 22 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 8.5 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1640.0352 0 -1640.0352 1017.7052 482 0 -1663.4257 0 -1663.4257 -78231.649 Loop time of 2.23815 on 1 procs for 482 steps with 426 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 = -1640.0352421 -1663.42423285 -1663.42572734 Force two-norm initial, final = 18.117 0.12176 Force max component initial, final = 7.66345 0.0160219 Final line search alpha, max atom move = 1 0.0160219 Iterations, force evaluations = 482 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1812 | 2.1812 | 2.1812 | 0.0 | 97.46 Neigh | 0.013351 | 0.013351 | 0.013351 | 0.0 | 0.60 Comm | 0.03035 | 0.03035 | 0.03035 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01324 | | | 0.59 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5101 ave 5101 max 5101 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: 86216 ave 86216 max 86216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86216 Ave neighs/atom = 202.385 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 : 482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 482 0 -1663.4257 0 -1663.4257 -78231.649 5288.5002 522 0 -1674.3828 0 -1674.3828 5044.2982 4952.7149 Loop time of 0.105306 on 1 procs for 40 steps with 426 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1663.42572734 -1674.3813046 -1674.38277547 Force two-norm initial, final = 440.89 3.83002 Force max component initial, final = 313.691 2.18732 Final line search alpha, max atom move = 0.000316249 0.000691736 Iterations, force evaluations = 40 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10024 | 0.10024 | 0.10024 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003822 | | | 3.63 Nlocal: 426 ave 426 max 426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5110 ave 5110 max 5110 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: 86372 ave 86372 max 86372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86372 Ave neighs/atom = 202.751 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1674.3828 0 -1674.3828 5044.2982 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: 5362 ave 5362 max 5362 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: 91824 ave 91824 max 91824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91824 Ave neighs/atom = 215.549 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) = 4.668 | 4.668 | 4.668 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 -1674.3828 -1674.3828 10.639651 93.135054 4.9980749 5044.2982 5044.2982 519.81881 13929.518 683.55756 2.3130355 1295.7329 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: 5362 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45912 ave 45912 max 45912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91824 ave 91824 max 91824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91824 Ave neighs/atom = 215.549 Neighbor list builds = 0 Dangerous builds = 0 426 -1674.38277547412 eV 2.31303551034968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02