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 = 3.615 3.615 3.615 Created orthogonal box = (0 -56.4717 0) to (28.2341 56.4717 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.00028491 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000104904 secs 490 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 9 36 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 972 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3394.9728 0 -3394.9728 2660.6599 65 0 -3411.5507 0 -3411.5507 -323.71165 Loop time of 0.213568 on 1 procs for 65 steps with 972 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3394.97275335 -3411.54809921 -3411.55073114 Force two-norm initial, final = 11.0481 0.127174 Force max component initial, final = 2.78106 0.0114026 Final line search alpha, max atom move = 1 0.0114026 Iterations, force evaluations = 65 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20389 | 0.20389 | 0.20389 | 0.0 | 95.47 Neigh | 0.0029778 | 0.0029778 | 0.0029778 | 0.0 | 1.39 Comm | 0.0042465 | 0.0042465 | 0.0042465 | 0.0 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002453 | | | 1.15 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6913 ave 6913 max 6913 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: 83544 ave 83544 max 83544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83544 Ave neighs/atom = 85.9506 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3411.5507 0 -3411.5507 -323.71165 11527.703 66 0 -3411.551 0 -3411.551 -100.91256 11526.072 Loop time of 0.0045259 on 1 procs for 1 steps with 972 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3411.55073114 -3411.55073114 -3411.55099409 Force two-norm initial, final = 2.68638 1.86311 Force max component initial, final = 2.60727 1.81366 Final line search alpha, max atom move = 0.000383542 0.000695617 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042124 | 0.0042124 | 0.0042124 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002241 | | | 4.95 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 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: 83560 ave 83560 max 83560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83560 Ave neighs/atom = 85.9671 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.75 | 4.75 | 4.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3411.551 0 -3411.551 -100.91256 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 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: 83560 ave 83560 max 83560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83560 Ave neighs/atom = 85.9671 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) = 4.75 | 4.75 | 4.75 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 -3411.551 -3411.551 28.228778 112.94346 3.6151652 -100.91256 -100.91256 56.553609 -611.41018 252.1189 2.281746 136.0891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41780 ave 41780 max 41780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83560 ave 83560 max 83560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83560 Ave neighs/atom = 85.9671 Neighbor list builds = 0 Dangerous builds = 0 972 -3411.55099409153 eV 2.28174597682257 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00