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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -54.503146 0.0000000) to (22.249532 54.503146 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3398876 4.7233333 5.1383093 Created 601 atoms create_atoms CPU = 0.001 seconds 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3398876 4.7233333 5.1383093 Created 601 atoms create_atoms CPU = 0.000 seconds 601 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 = 6 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1195 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 = 6 28 2 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) = 5.084 | 5.084 | 5.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7873.8837 0 -7873.8837 54002.548 99 0 -8098.0783 0 -8098.0783 -3302.442 Loop time of 6.90456 on 1 procs for 99 steps with 1195 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7873.8836624497 -8098.07064079044 -8098.07831927266 Force two-norm initial, final = 309.75336 0.48380252 Force max component initial, final = 67.854423 0.10397161 Final line search alpha, max atom move = 0.65857077 0.068472664 Iterations, force evaluations = 99 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8867 | 6.8867 | 6.8867 | 0.0 | 99.74 Neigh | 0.005172 | 0.005172 | 0.005172 | 0.0 | 0.07 Comm | 0.0071481 | 0.0071481 | 0.0071481 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00558 | | | 0.08 Nlocal: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 162570.0 ave 162570 max 162570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162570 Ave neighs/atom = 136.04184 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -8098.0783 0 -8098.0783 -3302.442 18693.213 101 0 -8098.1042 0 -8098.1042 -116.32302 18670.477 Loop time of 0.16285 on 1 procs for 2 steps with 1195 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 = -8098.07831927265 -8098.104163793 -8098.10418032329 Force two-norm initial, final = 60.393274 0.79273708 Force max component initial, final = 43.612144 0.62489779 Final line search alpha, max atom move = 0.0027840080 0.0017397205 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16219 | 0.16219 | 0.16219 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001577 | 0.0001577 | 0.0001577 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005052 | | | 0.31 Nlocal: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5899.00 ave 5899 max 5899 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: 162818.0 ave 162818 max 162818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162818 Ave neighs/atom = 136.24937 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 = 6 28 2 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) = 5.223 | 5.223 | 5.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8098.1042 0 -8098.1042 -116.32302 Loop time of 2.0999e-06 on 1 procs for 0 steps with 1195 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5899.00 ave 5899 max 5899 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: 162866.0 ave 162866 max 162866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162866 Ave neighs/atom = 136.28954 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) = 5.223 | 5.223 | 5.223 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 -8098.1042 -8098.1042 22.236804 109.00629 7.7024959 -116.32302 -116.32302 -4.0285277 -398.53056 53.590018 2.4417598 833.86625 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1195 atoms 181.8% 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: 1195.00 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5899.00 ave 5899 max 5899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81433.0 ave 81433 max 81433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162866.0 ave 162866 max 162866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162866 Ave neighs/atom = 136.28954 Neighbor list builds = 0 Dangerous builds = 0 1195 -8098.10418032329 eV 2.44175980001205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07