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 = 4.05 4.05 4.05 Created orthogonal box = (0 -46.1812 0) to (46.1771 46.1812 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68334 5.68334 4.05 Created 522 atoms create_atoms CPU = 0.000211 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68334 5.68334 4.05 Created 522 atoms create_atoms CPU = 9.91821e-05 secs 522 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 25 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1020 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3409.1769 0 -3409.1769 -3354.6362 285 0 -3421.16 0 -3421.16 -7273.2459 Loop time of 1.50408 on 1 procs for 285 steps with 1020 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 = -3409.17688139 -3421.15999898 -3421.15999898 Force two-norm initial, final = 12.4696 1.23454e-05 Force max component initial, final = 2.9209 3.27268e-06 Final line search alpha, max atom move = 1 3.27268e-06 Iterations, force evaluations = 285 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4632 | 1.4632 | 1.4632 | 0.0 | 97.28 Neigh | 0.0065358 | 0.0065358 | 0.0065358 | 0.0 | 0.43 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01305 | | | 0.87 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854 ave 6854 max 6854 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: 130116 ave 130116 max 130116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130116 Ave neighs/atom = 127.565 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -3421.16 0 -3421.16 -7273.2459 17273.348 1285 0 -3421.4227 0 -3421.4227 -1543.6769 17144.195 Loop time of 5.0177 on 1 procs for 1000 steps with 1020 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3421.15999898 -3421.4227241 -3421.4227241 Force two-norm initial, final = 98.619 0.00630462 Force max component initial, final = 70.9303 0.00457556 Final line search alpha, max atom move = 0.234203 0.00107161 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7152 | 4.7152 | 4.7152 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067466 | 0.067466 | 0.067466 | 0.0 | 1.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.235 | | | 4.68 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6864 ave 6864 max 6864 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: 129276 ave 129276 max 129276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129276 Ave neighs/atom = 126.741 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3421.4227 0 -3421.4227 -1543.6769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 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: 130264 ave 130264 max 130264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130264 Ave neighs/atom = 127.71 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) = 5.134 | 5.134 | 5.134 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 -3421.4227 -3421.4227 46.001096 92.362311 4.0350984 -1543.6769 -1543.6769 0.1047019 -4631.5615 0.42602693 2.5704515 622.20154 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65132 ave 65132 max 65132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130264 ave 130264 max 130264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130264 Ave neighs/atom = 127.71 Neighbor list builds = 0 Dangerous builds = 0 1020 -3421.42272410175 eV 2.57045149267406 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06