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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -29.9491 0) to (36.6765 29.9491 6.99393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66791 4.35581 4.66262 Created 663 atoms create_atoms CPU = 0.000386953 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66791 4.35581 4.66262 Created 663 atoms create_atoms CPU = 0.000243902 secs 663 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 ghost atom cutoff = 8 binsize = 4, bins = 10 15 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 1307 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 ghost atom cutoff = 8 binsize = 4, bins = 10 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4949.6101 0 -4949.6101 93101.601 48 0 -5360.4049 0 -5360.4049 -9275.6032 Loop time of 0.376643 on 1 procs for 48 steps with 1307 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 = -4949.6101164 -5360.39989498 -5360.40491114 Force two-norm initial, final = 466.756 0.193564 Force max component initial, final = 69.4398 0.0468131 Final line search alpha, max atom move = 0.955813 0.0447446 Iterations, force evaluations = 48 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36413 | 0.36413 | 0.36413 | 0.0 | 96.68 Neigh | 0.0063579 | 0.0063579 | 0.0063579 | 0.0 | 1.69 Comm | 0.0035527 | 0.0035527 | 0.0035527 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002607 | | | 0.69 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6226 ave 6226 max 6226 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: 220954 ave 220954 max 220954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220954 Ave neighs/atom = 169.054 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -5360.4049 0 -5360.4049 -9275.6032 15364.61 53 0 -5360.6079 0 -5360.6079 -2568.5017 15303.534 Loop time of 0.0289199 on 1 procs for 5 steps with 1307 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5360.40491114 -5360.60768195 -5360.60791039 Force two-norm initial, final = 115.303 0.287731 Force max component initial, final = 106.794 0.0407734 Final line search alpha, max atom move = 0.00025228 1.02863e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027858 | 0.027858 | 0.027858 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008235 | | | 2.85 Nlocal: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6223 ave 6223 max 6223 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: 221206 ave 221206 max 221206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221206 Ave neighs/atom = 169.247 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 ghost atom cutoff = 8 binsize = 4, bins = 10 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.616 | 5.616 | 5.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5360.6079 0 -5360.6079 -2568.5017 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1307 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: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 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: 221362 ave 221362 max 221362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221362 Ave neighs/atom = 169.366 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) = 5.616 | 5.616 | 5.616 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 -5360.6079 -5360.6079 36.665471 59.898114 6.9682113 -2568.5017 -2568.5017 -2.2529926 -7702.2069 -1.0452648 2.2132116 1460.0566 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1307 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: 1307 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110681 ave 110681 max 110681 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221362 ave 221362 max 221362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221362 Ave neighs/atom = 169.366 Neighbor list builds = 0 Dangerous builds = 0 1307 -5360.60791038964 eV 2.21321160577851 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00