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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -65.853 0) to (46.5625 65.853 5.17361) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3233 6.09716 5.17361 Created 1299 atoms create_atoms CPU = 0.00104403 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3233 6.09716 5.17361 Created 1299 atoms create_atoms CPU = 0.000881195 secs 1299 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 = 12 33 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 19 atoms, new total = 2579 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 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) = 6.54 | 6.54 | 6.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10279.987 0 -10279.987 10586.617 705 0 -10457.088 0 -10457.088 -68682.109 Loop time of 13.5921 on 1 procs for 705 steps with 2579 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10279.986851 -10457.0777261 -10457.0877628 Force two-norm initial, final = 112.77 0.349196 Force max component initial, final = 19.5263 0.0346174 Final line search alpha, max atom move = 1 0.0346174 Iterations, force evaluations = 705 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 96.99 Neigh | 0.21355 | 0.21355 | 0.21355 | 0.0 | 1.57 Comm | 0.11921 | 0.11921 | 0.11921 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07603 | | | 0.56 Nlocal: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13117 ave 13117 max 13117 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: 437202 ave 437202 max 437202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437202 Ave neighs/atom = 169.524 Neighbor list builds = 18 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 : 705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 705 0 -10457.088 0 -10457.088 -68682.109 31727.495 735 0 -10486.108 0 -10486.108 -13237.424 30520.701 Loop time of 0.351097 on 1 procs for 30 steps with 2579 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10457.0877628 -10486.1081828 -10486.1084668 Force two-norm initial, final = 1867.84 5.05214 Force max component initial, final = 1539.74 2.85023 Final line search alpha, max atom move = 0.000500119 0.00142545 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33889 | 0.33889 | 0.33889 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025403 | 0.0025403 | 0.0025403 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009664 | | | 2.75 Nlocal: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13116 ave 13116 max 13116 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: 437198 ave 437198 max 437198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437198 Ave neighs/atom = 169.522 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 = 12 33 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) = 6.686 | 6.686 | 6.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10486.108 0 -10486.108 -13237.424 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2579 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: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13506 ave 13506 max 13506 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: 447920 ave 447920 max 447920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447920 Ave neighs/atom = 173.68 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) = 6.686 | 6.686 | 6.686 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 -10486.108 -10486.108 46.117508 131.70599 5.0248507 -13237.424 -13237.424 -148.19191 -39428.615 -135.46583 2.2264157 7698.7064 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2579 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: 2579 ave 2579 max 2579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13506 ave 13506 max 13506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223960 ave 223960 max 223960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447920 ave 447920 max 447920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447920 Ave neighs/atom = 173.68 Neighbor list builds = 0 Dangerous builds = 0 2579 -10486.108466782 eV 2.2264156562156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14