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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -41.9193 0) to (29.6386 41.9193 5.70395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58635 5.43347 5.70395 Created 440 atoms create_atoms CPU = 0.000346899 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.58635 5.43347 5.70395 Created 440 atoms create_atoms CPU = 0.000200987 secs 440 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 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 856 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 2 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2853.0726 0 -2853.0726 8489.8529 58 0 -2876.3413 0 -2876.3413 -2068.7752 Loop time of 0.365116 on 1 procs for 58 steps with 856 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2853.07259895 -2876.33865271 -2876.34134993 Force two-norm initial, final = 28.0562 0.104559 Force max component initial, final = 4.56344 0.011875 Final line search alpha, max atom move = 1 0.011875 Iterations, force evaluations = 58 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35905 | 0.35905 | 0.35905 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036154 | 0.0036154 | 0.0036154 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00245 | | | 0.67 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 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: 120096 ave 120096 max 120096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120096 Ave neighs/atom = 140.299 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -2876.3413 0 -2876.3413 -2068.7752 14173.52 60 0 -2876.3637 0 -2876.3637 -173.65464 14140.16 Loop time of 0.0100651 on 1 procs for 2 steps with 856 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2876.34134993 -2876.36293342 -2876.36366966 Force two-norm initial, final = 26.6684 0.365875 Force max component initial, final = 19.5046 0.248829 Final line search alpha, max atom move = 0.000261465 6.50601e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096843 | 0.0096843 | 0.0096843 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002832 | | | 2.81 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 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: 121040 ave 121040 max 121040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121040 Ave neighs/atom = 141.402 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 2 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2876.3637 0 -2876.3637 -173.65464 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 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: 121264 ave 121264 max 121264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121264 Ave neighs/atom = 141.664 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) = 5.108 | 5.108 | 5.108 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 -2876.3637 -2876.3637 29.601908 83.838671 5.6975773 -173.65464 -173.65464 -27.789589 -521.33688 28.162549 2.716881 554.75927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189 ave 5189 max 5189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60632 ave 60632 max 60632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121264 ave 121264 max 121264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121264 Ave neighs/atom = 141.664 Neighbor list builds = 0 Dangerous builds = 0 856 -2876.36366966369 eV 2.71688095514398 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00