LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -45.7729 0) to (9.34278 45.7729 6.9001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24672 4.16092 4.60007 Created 266 atoms create_atoms CPU = 0.000306129 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24672 4.16092 4.60007 Created 265 atoms create_atoms CPU = 0.000165939 secs 265 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 = 3 23 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 3 atoms, new total = 528 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 = 3 23 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) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2024.9355 0 -2024.9355 53327.404 141 0 -2112.0681 0 -2112.0681 110999.01 Loop time of 0.468524 on 1 procs for 141 steps with 528 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 = -2024.93550475 -2112.06600696 -2112.06811896 Force two-norm initial, final = 138.665 0.181662 Force max component initial, final = 36.4759 0.036378 Final line search alpha, max atom move = 1 0.036378 Iterations, force evaluations = 141 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45373 | 0.45373 | 0.45373 | 0.0 | 96.84 Neigh | 0.004051 | 0.004051 | 0.004051 | 0.0 | 0.86 Comm | 0.0070121 | 0.0070121 | 0.0070121 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003731 | | | 0.80 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 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: 95538 ave 95538 max 95538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95538 Ave neighs/atom = 180.943 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -2112.0681 0 -2112.0681 110999.01 5901.6116 224 0 -2126.7823 0 -2126.7823 2639.3738 6216.9047 Loop time of 0.191804 on 1 procs for 83 steps with 528 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 = -2112.06811896 -2126.7813626 -2126.78228148 Force two-norm initial, final = 608.077 4.57148 Force max component initial, final = 462.497 3.35092 Final line search alpha, max atom move = 0.000288672 0.000967316 Iterations, force evaluations = 83 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1821 | 0.1821 | 0.1821 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007187 | | | 3.75 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5012 ave 5012 max 5012 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: 95584 ave 95584 max 95584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95584 Ave neighs/atom = 181.03 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 = 3 23 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) = 4.728 | 4.728 | 4.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2126.7823 0 -2126.7823 2639.3738 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 atoms 209.7% 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 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: 93556 ave 93556 max 93556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93556 Ave neighs/atom = 177.189 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) = 4.728 | 4.728 | 4.728 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 -2126.7823 -2126.7823 9.5524012 91.545853 7.1092368 2639.3738 2639.3738 142.08982 6886.2837 889.74801 2.3080327 2370.085 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 atoms 209.7% 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46778 ave 46778 max 46778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93556 ave 93556 max 93556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93556 Ave neighs/atom = 177.189 Neighbor list builds = 0 Dangerous builds = 0 528 -2126.78228147804 eV 2.30803267153858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00