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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -68.8542 0) to (68.8502 68.8542 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47943 5.47943 4.05001 Created 1158 atoms create_atoms CPU = 0.000520945 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47943 5.47943 4.05001 Created 1158 atoms create_atoms CPU = 0.000347137 secs 1158 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2282 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7689.4338 0 -7689.4338 337.7109 427 0 -7712.1694 0 -7712.1694 -5551.0663 Loop time of 4.36298 on 1 procs for 427 steps with 2282 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7689.43375509 -7712.16940315 -7712.16940315 Force two-norm initial, final = 27.5754 3.17913e-05 Force max component initial, final = 5.20106 5.34091e-06 Final line search alpha, max atom move = 1 5.34091e-06 Iterations, force evaluations = 427 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2591 | 4.2591 | 4.2591 | 0.0 | 97.62 Neigh | 0.007375 | 0.007375 | 0.007375 | 0.0 | 0.17 Comm | 0.058327 | 0.058327 | 0.058327 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03822 | | | 0.88 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13139 ave 13139 max 13139 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: 238656 ave 238656 max 238656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238656 Ave neighs/atom = 104.582 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 : 427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 427 0 -7712.1694 0 -7712.1694 -5551.0663 38399.162 1427 0 -7712.488 0 -7712.488 -1350.4705 38183.814 Loop time of 11.084 on 1 procs for 1000 steps with 2282 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7712.16940315 -7712.48799372 -7712.48799487 Force two-norm initial, final = 154.496 0.109963 Force max component initial, final = 116.01 0.0924605 Final line search alpha, max atom move = 0.0105517 0.000975613 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 1.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4868 | | | 4.39 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13128 ave 13128 max 13128 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: 241156 ave 241156 max 241156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241156 Ave neighs/atom = 105.677 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 5.81 | 5.81 | 5.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7712.488 0 -7712.488 -1350.4705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 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: 261932 ave 261932 max 261932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261932 Ave neighs/atom = 114.782 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) = 5.81 | 5.81 | 5.81 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 -7712.488 -7712.488 68.771575 137.70845 4.0319001 -1350.4705 -1350.4705 -1.0829048 -4046.4664 -3.8622531 2.575918 1141.532 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13138 ave 13138 max 13138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130966 ave 130966 max 130966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261932 ave 261932 max 261932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261932 Ave neighs/atom = 114.782 Neighbor list builds = 0 Dangerous builds = 0 2282 -7712.48799487082 eV 2.57591804623258 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15