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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -47.531297 0.0000000) to (33.607140 47.531297 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2524911 6.0791210 5.1250408 Created 691 atoms create_atoms CPU = 0.001 seconds 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2524911 6.0791210 5.1250408 Created 691 atoms create_atoms CPU = 0.001 seconds 691 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1360 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5658.2883 0 -5658.2883 -5714.1925 471 0 -5761.4316 0 -5761.4316 -24098.042 Loop time of 40.2123 on 1 procs for 471 steps with 1360 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 = -5658.28831786304 -5761.4261237892 -5761.43160993148 Force two-norm initial, final = 9.4603337 0.19558383 Force max component initial, final = 2.0384108 0.028633556 Final line search alpha, max atom move = 0.79722361 0.022827347 Iterations, force evaluations = 471 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.058 | 40.058 | 40.058 | 0.0 | 99.62 Neigh | 0.085303 | 0.085303 | 0.085303 | 0.0 | 0.21 Comm | 0.039926 | 0.039926 | 0.039926 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02908 | | | 0.07 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6899.00 ave 6899 max 6899 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: 163780.0 ave 163780 max 163780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163780 Ave neighs/atom = 120.42647 Neighbor list builds = 17 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 : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.075 | 5.075 | 5.075 Mbytes Step Temp E_pair E_mol TotEng Press Volume 471 0 -5761.4316 0 -5761.4316 -24098.042 16373.387 499 0 -5771.2892 0 -5771.2892 3896.1694 16073.948 Loop time of 1.65356 on 1 procs for 28 steps with 1360 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 = -5761.43160993146 -5771.2890440087 -5771.28918102028 Force two-norm initial, final = 713.27570 3.0884103 Force max component initial, final = 713.19806 2.3041005 Final line search alpha, max atom move = 0.0027817420 0.0064094132 Iterations, force evaluations = 28 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012146 | 0.0012146 | 0.0012146 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004873 | | | 0.29 Nlocal: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861.00 ave 6861 max 6861 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: 163862.0 ave 163862 max 163862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163862 Ave neighs/atom = 120.48676 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.214 | 5.214 | 5.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5771.2892 0 -5771.2892 3896.1694 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1360 atoms 130.4% 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031.00 ave 7031 max 7031 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: 165114.0 ave 165114 max 165114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165114 Ave neighs/atom = 121.40735 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) = 5.214 | 5.214 | 5.214 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 -5771.2892 -5771.2892 33.895726 95.062594 4.9884769 3896.1694 3896.1694 172.5027 11292.463 223.54237 2.3544819 5827.8777 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1360 atoms 208.3% 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: 1360.00 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031.00 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82557.0 ave 82557 max 82557 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165114.0 ave 165114 max 165114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165114 Ave neighs/atom = 121.40735 Neighbor list builds = 0 Dangerous builds = 0 1360 -5771.28918102028 eV 2.35448192693245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42