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 = 2.86 2.86 2.86 Created orthogonal box = (0 -31.9786 0) to (6.39515 31.9786 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.83709 3.83709 2.86 Created 51 atoms create_atoms CPU = 0.000187874 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.83709 3.83709 2.86 Created 51 atoms create_atoms CPU = 3.19481e-05 secs 51 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 1 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 99 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -411.76564 0 -411.76564 30962.502 153 0 -426.13263 0 -426.13263 26373.16 Loop time of 0.124675 on 1 procs for 153 steps with 99 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -411.765635054 -426.132213952 -426.13263205 Force two-norm initial, final = 46.1841 0.0913979 Force max component initial, final = 24.4993 0.0343219 Final line search alpha, max atom move = 1 0.0343219 Iterations, force evaluations = 153 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11804 | 0.11804 | 0.11804 | 0.0 | 94.68 Neigh | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.67 Comm | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001411 | | | 1.13 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2304 ave 2304 max 2304 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: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 132.889 Neighbor list builds = 2 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -426.13263 0 -426.13263 26373.16 1169.786 280 0 -433.54916 0 -433.54916 23053.087 1158.4147 Loop time of 0.0600841 on 1 procs for 127 steps with 99 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 = -426.13263205 -433.548966937 -433.549156499 Force two-norm initial, final = 128.82 0.66279 Force max component initial, final = 95.2063 0.385465 Final line search alpha, max atom move = 0.00149664 0.000576901 Iterations, force evaluations = 127 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052964 | 0.052964 | 0.052964 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 3.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00528 | | | 8.79 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2266 ave 2266 max 2266 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: 13124 ave 13124 max 13124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13124 Ave neighs/atom = 132.566 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -433.54916 0 -433.54916 23053.087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2327 ave 2327 max 2327 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: 13410 ave 13410 max 13410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13410 Ave neighs/atom = 135.455 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) = 4.533 | 4.533 | 4.533 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 -433.54916 -433.54916 6.8857511 63.957238 2.6304074 23053.087 23053.087 -574.02601 70026.299 -293.01299 2.3769671 508.64847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2327 ave 2327 max 2327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6705 ave 6705 max 6705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13410 ave 13410 max 13410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13410 Ave neighs/atom = 135.455 Neighbor list builds = 0 Dangerous builds = 0 99 -433.549156499046 eV 2.37696706513308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00