LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -81.099041 0.0000000) to (46.820218 81.099041 7.0055407) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2892830 6.4553231 7.0055407 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2892830 6.4553231 7.0055407 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 14 49 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.834 | 5.834 | 5.834 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10666.93 0 -10666.93 -470.91744 41 0 -10687.054 0 -10687.054 -3807.4916 Loop time of 3.88839 on 1 procs for 41 steps with 3188 atoms 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10666.9296477786 -10687.0471377376 -10687.0540363943 Force two-norm initial, final = 21.793276 0.20104248 Force max component initial, final = 4.3757126 0.030858481 Final line search alpha, max atom move = 0.93913054 0.028980142 Iterations, force evaluations = 41 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8604 | 3.8604 | 3.8604 | 0.0 | 99.28 Neigh | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.48 Comm | 0.004426 | 0.004426 | 0.004426 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004988 | | | 0.13 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108.0 ave 10108 max 10108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246940.0 ave 246940 max 246940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246940 Ave neighs/atom = 77.459222 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.834 | 5.834 | 5.834 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -10687.054 0 -10687.054 -3807.4916 53201.124 44 0 -10687.263 0 -10687.263 -826.08124 52998.21 Loop time of 0.295323 on 1 procs for 3 steps with 3188 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10687.0540363944 -10687.2626068085 -10687.2631867254 Force two-norm initial, final = 155.89644 3.2289193 Force max component initial, final = 117.29328 3.0863571 Final line search alpha, max atom move = 0.00017906716 0.00055266520 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29377 | 0.29377 | 0.29377 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002925 | 0.0002925 | 0.0002925 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001257 | | | 0.43 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10102.0 ave 10102 max 10102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246992.0 ave 246992 max 246992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246992 Ave neighs/atom = 77.475533 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.972 | 5.972 | 5.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10687.263 0 -10687.263 -826.08124 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3188 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10102.0 ave 10102 max 10102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247028.0 ave 247028 max 247028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247028 Ave neighs/atom = 77.486826 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) = 5.972 | 5.972 | 5.972 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 -10687.263 -10687.263 46.743995 162.19808 6.990201 -826.08124 -826.08124 93.151043 -2599.2208 27.826079 2.5179344 1198.1411 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3188 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10102.0 ave 10102 max 10102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123514.0 ave 123514 max 123514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247028.0 ave 247028 max 247028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247028 Ave neighs/atom = 77.486826 Neighbor list builds = 0 Dangerous builds = 0 3188 -10687.2631867254 eV 2.51793444616826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04