LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -58.5576 0) to (58.5537 58.5576 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34678 4.34678 3.86934 Created 917 atoms create_atoms CPU = 0.000231981 secs 917 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34678 4.34678 3.86934 Created 917 atoms create_atoms CPU = 0.000123978 secs 917 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 29 1 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1809 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.597 | 5.597 | 5.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5753.6345 0 -5753.6345 -3085.6034 868 0 -5777.807 0 -5777.807 -11062.53 Loop time of 11.7697 on 1 procs for 868 steps with 1809 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 = -5753.63448432 -5777.80695878 -5777.80695878 Force two-norm initial, final = 31.9304 2.87223e-05 Force max component initial, final = 9.023 7.71275e-06 Final line search alpha, max atom move = 1 7.71275e-06 Iterations, force evaluations = 868 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.584 | 11.584 | 11.584 | 0.0 | 98.42 Neigh | 0.010209 | 0.010209 | 0.010209 | 0.0 | 0.09 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06447 | | | 0.55 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11457 ave 11457 max 11457 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: 260746 ave 260746 max 260746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260746 Ave neighs/atom = 144.138 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 : 868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 868 0 -5777.807 0 -5777.807 -11062.53 26534.069 1868 0 -5778.2603 0 -5778.2603 -2623.7343 26376.904 Loop time of 13.9697 on 1 procs for 1000 steps with 1809 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5777.80695878 -5778.26027123 -5778.2602715 Force two-norm initial, final = 213.792 0.0728337 Force max component initial, final = 155.562 0.0574337 Final line search alpha, max atom move = 0.0482914 0.00277356 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.434 | 13.434 | 13.434 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.85 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4167 | | | 2.98 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11468 ave 11468 max 11468 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: 260852 ave 260852 max 260852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260852 Ave neighs/atom = 144.197 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.736 | 5.736 | 5.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5778.2603 0 -5778.2603 -2623.7343 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11488 ave 11488 max 11488 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: 280934 ave 280934 max 280934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280934 Ave neighs/atom = 155.298 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.736 | 5.736 | 5.736 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 -5778.2603 -5778.2603 58.352765 117.11513 3.859663 -2623.7343 -2623.7343 -3.476647 -7866.8845 -0.84181357 2.4588538 443.53377 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11488 ave 11488 max 11488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140467 ave 140467 max 140467 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280934 ave 280934 max 280934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280934 Ave neighs/atom = 155.298 Neighbor list builds = 0 Dangerous builds = 0 1809 -5778.26027150005 eV 2.45885377685453 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25