LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.98756 3.98756 3.98756 Created orthogonal box = (0 -67.7925 0) to (67.7885 67.7925 3.98756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39493 5.39493 3.98756 Created 1158 atoms create_atoms CPU = 0.000437021 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39493 5.39493 3.98756 Created 1158 atoms create_atoms CPU = 0.000303984 secs 1158 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 = 17 34 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2282 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 = 17 34 1 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) = 6.077 | 6.077 | 6.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7678.3115 0 -7678.3115 -552.12547 307 0 -7705.2338 0 -7705.2338 -7794.3515 Loop time of 3.71734 on 1 procs for 307 steps with 2282 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7678.31151501 -7705.23384051 -7705.23384051 Force two-norm initial, final = 23.6713 4.64308e-05 Force max component initial, final = 4.51729 4.0223e-06 Final line search alpha, max atom move = 1 4.0223e-06 Iterations, force evaluations = 307 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6228 | 3.6228 | 3.6228 | 0.0 | 97.46 Neigh | 0.023178 | 0.023178 | 0.023178 | 0.0 | 0.62 Comm | 0.043607 | 0.043607 | 0.043607 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02774 | | | 0.75 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13443 ave 13443 max 13443 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: 312576 ave 312576 max 312576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312576 Ave neighs/atom = 136.975 Neighbor list builds = 3 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.077 | 6.077 | 6.077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -7705.2338 0 -7705.2338 -7794.3515 36650.052 1307 0 -7705.7757 0 -7705.7757 -1627.453 36402.063 Loop time of 12.7907 on 1 procs for 1000 steps with 2282 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7705.23384051 -7705.7757237 -7705.7757237 Force two-norm initial, final = 211.886 0.00519478 Force max component initial, final = 161.501 0.00494367 Final line search alpha, max atom move = 0.540612 0.0026726 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.18 | 12.18 | 12.18 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 1.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4772 | | | 3.73 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13433 ave 13433 max 13433 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: 312956 ave 312956 max 312956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312956 Ave neighs/atom = 137.141 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 17 34 1 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) = 6.215 | 6.215 | 6.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7705.7757 0 -7705.7757 -1627.453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13453 ave 13453 max 13453 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: 313140 ave 313140 max 313140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313140 Ave neighs/atom = 137.222 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.215 | 6.215 | 6.215 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 -7705.7757 -7705.7757 67.743323 135.58497 3.9632181 -1627.453 -1627.453 0.043640097 -4882.6189 0.21625914 2.5325971 1143.7926 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13453 ave 13453 max 13453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156570 ave 156570 max 156570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313140 ave 313140 max 313140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313140 Ave neighs/atom = 137.222 Neighbor list builds = 0 Dangerous builds = 0 2282 -3575.35572369589 eV 2.53259705346134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16