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 = 3.615 3.615 3.615 Created orthogonal box = (0 -65.0736 0) to (46.0114 65.0736 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.0010128 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24847 6.025 5.11238 Created 1299 atoms create_atoms CPU = 0.000941038 secs 1299 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 38 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2580 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9051.5245 0 -9051.5245 6751.7692 99 0 -9113.6782 0 -9113.6782 -3508.287 Loop time of 1.16352 on 1 procs for 99 steps with 2580 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9051.52452788 -9113.66938486 -9113.67816822 Force two-norm initial, final = 64.9543 0.294758 Force max component initial, final = 15.8995 0.0368223 Final line search alpha, max atom move = 1 0.0368223 Iterations, force evaluations = 99 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 97.06 Neigh | 0.0092728 | 0.0092728 | 0.0092728 | 0.0 | 0.80 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01055 | | | 0.91 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10426 ave 10426 max 10426 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: 341264 ave 341264 max 341264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341264 Ave neighs/atom = 132.273 Neighbor list builds = 1 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -9113.6782 0 -9113.6782 -3508.287 30614.279 101 0 -9113.7218 0 -9113.7218 -2390.5013 30589.236 Loop time of 0.0279262 on 1 procs for 2 steps with 2580 atoms 107.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9113.67816822 -9113.71317232 -9113.72177716 Force two-norm initial, final = 55.6639 4.54073 Force max component initial, final = 55.6157 3.59156 Final line search alpha, max atom move = 5.70378e-05 0.000204855 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026821 | 0.026821 | 0.026821 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008314 | | | 2.98 Nlocal: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 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: 341512 ave 341512 max 341512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341512 Ave neighs/atom = 132.369 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 14 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9113.7218 0 -9113.7218 -2390.5013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 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: 341544 ave 341544 max 341544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341544 Ave neighs/atom = 132.381 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) = 6.249 | 6.249 | 6.249 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 -9113.7218 -9113.7218 46.041666 130.14723 5.1048463 -2390.5013 -2390.5013 -144.742 -6838.9238 -187.83813 2.3681891 1468.577 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2580 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: 2580 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10405 ave 10405 max 10405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170772 ave 170772 max 170772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341544 ave 341544 max 341544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341544 Ave neighs/atom = 132.381 Neighbor list builds = 0 Dangerous builds = 0 2580 -9113.72177716279 eV 2.36818911462025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01