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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -43.663473 0.0000000) to (53.472189 43.663473 8.8507797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1274702 5.3827224 5.9005198 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1274702 5.3827224 5.9005198 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 14 22 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 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) = 7.407 | 7.407 | 7.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12123.519 0 -12123.519 59.546774 75 0 -12192.811 0 -12192.811 -13533.843 Loop time of 11.8669 on 1 procs for 75 steps with 3456 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12123.5187986269 -12192.8002616839 -12192.8105077165 Force two-norm initial, final = 57.427215 0.33588990 Force max component initial, final = 9.6901418 0.092816463 Final line search alpha, max atom move = 1.0000000 0.092816463 Iterations, force evaluations = 75 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.83 | 11.83 | 11.83 | 0.0 | 99.69 Neigh | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.15 Comm | 0.0093306 | 0.0093306 | 0.0093306 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009885 | | | 0.08 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11129.0 ave 11129 max 11129 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: 609258.0 ave 609258 max 609258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609258 Ave neighs/atom = 176.28993 Neighbor list builds = 1 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.407 | 7.407 | 7.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -12192.811 0 -12192.811 -13533.843 41329.273 81 0 -12194.303 0 -12194.303 -1775.7679 40976.137 Loop time of 0.815552 on 1 procs for 6 steps with 3456 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12192.8105077165 -12194.2994071385 -12194.3031684675 Force two-norm initial, final = 482.50873 0.54402583 Force max component initial, final = 365.47821 0.071544732 Final line search alpha, max atom move = 7.4992251e-05 5.3653005e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81233 | 0.81233 | 0.81233 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006162 | 0.0006162 | 0.0006162 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002605 | | | 0.32 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11166.0 ave 11166 max 11166 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: 608722.0 ave 608722 max 608722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608722 Ave neighs/atom = 176.13484 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 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) = 7.546 | 7.546 | 7.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12194.303 0 -12194.303 -1775.7679 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3456 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: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11207.0 ave 11207 max 11207 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: 612006.0 ave 612006 max 612006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612006 Ave neighs/atom = 177.08507 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) = 7.546 | 7.546 | 7.546 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 -12194.303 -12194.303 53.191106 87.326945 8.8215261 -1775.7679 -1775.7679 2.3743463 -5329.9977 0.31975912 2.2722106 1770.8962 Loop time of 2.30013e-06 on 1 procs for 0 steps with 3456 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11207.0 ave 11207 max 11207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306003.0 ave 306003 max 306003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612006.0 ave 612006 max 612006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612006 Ave neighs/atom = 177.08507 Neighbor list builds = 0 Dangerous builds = 0 3456 -12194.3031684675 eV 2.27221056931887 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13