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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -53.204 0) to (30.7158 53.204 4.5959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12601 4.23493 4.5959 Created 806 atoms create_atoms CPU = 0.000554085 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12601 4.23493 4.5959 Created 806 atoms create_atoms CPU = 0.000434875 secs 806 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 29 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1608 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.571 | 5.571 | 5.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13085.501 0 -13085.501 90621.158 56 0 -13404.545 0 -13404.545 37474.901 Loop time of 3.91321 on 1 procs for 56 steps with 1608 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13085.5013917 -13404.533266 -13404.5448727 Force two-norm initial, final = 397.642 0.749623 Force max component initial, final = 98.0529 0.110234 Final line search alpha, max atom move = 0.509398 0.056153 Iterations, force evaluations = 56 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9003 | 3.9003 | 3.9003 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090191 | 0.0090191 | 0.0090191 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003877 | | | 0.10 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10284 ave 10284 max 10284 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: 290820 ave 290820 max 290820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290820 Ave neighs/atom = 180.858 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.571 | 5.571 | 5.571 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -13404.545 0 -13404.545 37474.901 15021.285 59 0 -13405.108 0 -13405.108 11405.18 15076.988 Loop time of 0.232006 on 1 procs for 3 steps with 1608 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13404.5448727 -13405.1048424 -13405.1079855 Force two-norm initial, final = 426.204 4.87701 Force max component initial, final = 341.882 4.61084 Final line search alpha, max atom move = 3.4363e-05 0.000158442 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23074 | 0.23074 | 0.23074 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009489 | | | 0.41 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10147 ave 10147 max 10147 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: 288676 ave 288676 max 288676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288676 Ave neighs/atom = 179.525 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13405.108 0 -13405.108 11405.18 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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 | | 1.907e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131 ave 10131 max 10131 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: 288276 ave 288276 max 288276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288276 Ave neighs/atom = 179.276 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) = 5.708 | 5.708 | 5.708 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 -13405.108 -13405.108 30.762184 106.40805 4.6059893 11405.18 11405.18 -490.71704 34562.25 144.00793 2.1430753 707.9038 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1608 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 | | 2.146e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131 ave 10131 max 10131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144138 ave 144138 max 144138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288276 ave 288276 max 288276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288276 Ave neighs/atom = 179.276 Neighbor list builds = 0 Dangerous builds = 0 1608 -13405.1079854927 eV 2.14307526360922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04