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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -40.7849 0) to (28.8372 40.7849 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52349 3.59841 4.03802 Created 410 atoms create_atoms CPU = 0.000210047 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52349 3.59841 4.03802 Created 410 atoms create_atoms CPU = 0.00011301 secs 410 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 = 7 20 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 812 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 = 7 20 1 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) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3212.2167 0 -3212.2167 14708.337 15 0 -3241.6992 0 -3241.6992 -1069.2815 Loop time of 0.121136 on 1 procs for 15 steps with 812 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3212.21671197 -3241.69592513 -3241.69915049 Force two-norm initial, final = 49.6126 0.15098 Force max component initial, final = 12.9352 0.0340582 Final line search alpha, max atom move = 1 0.0340582 Iterations, force evaluations = 15 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11929 | 0.11929 | 0.11929 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006335 | | | 0.52 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 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: 183500 ave 183500 max 183500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183500 Ave neighs/atom = 225.985 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -3241.6992 0 -3241.6992 -1069.2815 9498.4239 16 0 -3241.7021 0 -3241.7021 66.648155 9492.2389 Loop time of 0.016247 on 1 procs for 1 steps with 812 atoms 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3241.69915049 -3241.69915049 -3241.70213198 Force two-norm initial, final = 10.9639 2.33785 Force max component initial, final = 10.6831 2.27154 Final line search alpha, max atom move = 9.36054e-05 0.000212628 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015742 | 0.015742 | 0.015742 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003543 | | | 2.18 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 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: 182716 ave 182716 max 182716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182716 Ave neighs/atom = 225.02 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 = 7 20 1 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) = 5.14 | 5.14 | 5.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3241.7021 0 -3241.7021 66.648155 Loop time of 9.53674e-07 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 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: 182812 ave 182812 max 182812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182812 Ave neighs/atom = 225.138 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) = 5.14 | 5.14 | 5.14 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 -3241.7021 -3241.7021 28.833728 81.569753 4.0358844 66.648155 66.648155 383.36153 -93.752466 -89.664599 2.2828775 411.76355 Loop time of 1.90735e-06 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7796 ave 7796 max 7796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91406 ave 91406 max 91406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182812 ave 182812 max 182812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182812 Ave neighs/atom = 225.138 Neighbor list builds = 0 Dangerous builds = 0 812 -3241.70213198105 eV 2.28287750569466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00