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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -57.1442 0) to (34.9913 57.1442 8.8878) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64376 5.52973 5.9252 Created 1491 atoms create_atoms CPU = 0.00075388 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64376 5.52973 5.9252 Created 1491 atoms create_atoms CPU = 0.000621796 secs 1491 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 31 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2937 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.57 | 6.57 | 6.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12220.275 0 -12220.275 952.78232 571 0 -12426.217 0 -12426.217 -41707.49 Loop time of 10.3483 on 1 procs for 571 steps with 2937 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12220.2753131 -12426.2076119 -12426.2174309 Force two-norm initial, final = 41.3563 0.313564 Force max component initial, final = 4.95955 0.0617013 Final line search alpha, max atom move = 1 0.0617013 Iterations, force evaluations = 571 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.949 | 9.949 | 9.949 | 0.0 | 96.14 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 2.49 Comm | 0.071113 | 0.071113 | 0.071113 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07092 | | | 0.69 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 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: 434468 ave 434468 max 434468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434468 Ave neighs/atom = 147.929 Neighbor list builds = 21 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 : 571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.57 | 6.57 | 6.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 571 0 -12426.217 0 -12426.217 -41707.49 35543.191 623 0 -12477.373 0 -12477.373 -28079.273 35342.266 Loop time of 0.551475 on 1 procs for 52 steps with 2937 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 = -12426.2174309 -12477.3715864 -12477.3733197 Force two-norm initial, final = 1919.28 9.50821 Force max component initial, final = 1720.25 7.75199 Final line search alpha, max atom move = 0.00110138 0.00853786 Iterations, force evaluations = 52 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51903 | 0.51903 | 0.51903 | 0.0 | 94.12 Neigh | 0.013073 | 0.013073 | 0.013073 | 0.0 | 2.37 Comm | 0.0035338 | 0.0035338 | 0.0035338 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01584 | | | 2.87 Nlocal: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9838 ave 9838 max 9838 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: 441002 ave 441002 max 441002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441002 Ave neighs/atom = 150.154 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12477.373 0 -12477.373 -28079.273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2937 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: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 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: 449026 ave 449026 max 449026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449026 Ave neighs/atom = 152.886 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) = 6.704 | 6.704 | 6.704 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 -12477.373 -12477.373 33.542818 114.28837 9.2191908 -28079.273 -28079.273 198.30497 -84071.599 -364.52544 2.3001334 3226.3613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2937 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: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9761 ave 9761 max 9761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224513 ave 224513 max 224513 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449026 ave 449026 max 449026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449026 Ave neighs/atom = 152.886 Neighbor list builds = 0 Dangerous builds = 0 2937 -12477.3726194721 eV 2.30013336061381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11