LAMMPS (24 Jan 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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -63.0301 0) to (36.3886 63.0301 5.4447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.88803 5.01707 5.4447 Created 806 atoms create_atoms CPU = 0.00175405 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.88803 5.01707 5.4447 Created 806 atoms create_atoms CPU = 0.00156522 secs 806 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 26 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1608 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.375 | 6.375 | 6.375 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10280.656 0 -10280.656 63499.376 425 0 -10782.041 0 -10782.041 6775.5605 Loop time of 12.3546 on 1 procs for 425 steps with 1608 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 = -10280.6562191 -10782.0312418 -10782.0407074 Force two-norm initial, final = 459.459 0.594941 Force max component initial, final = 93.8903 0.107283 Final line search alpha, max atom move = 0.377919 0.0405443 Iterations, force evaluations = 425 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 97.27 Neigh | 0.20427 | 0.20427 | 0.20427 | 0.0 | 1.65 Comm | 0.087037 | 0.087037 | 0.087037 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04585 | | | 0.37 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12114 ave 12114 max 12114 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: 445088 ave 445088 max 445088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445088 Ave neighs/atom = 276.796 Neighbor list builds = 13 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.375 | 6.375 | 6.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 425 0 -10782.041 0 -10782.041 6775.5605 24975.732 440 0 -10791.708 0 -10791.708 -18801.028 25187.02 Loop time of 0.259754 on 1 procs for 15 steps with 1608 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 = -10782.0407074 -10791.7057113 -10791.7080123 Force two-norm initial, final = 1338.16 4.91148 Force max component initial, final = 1320.17 2.36767 Final line search alpha, max atom move = 6.07642e-05 0.000143869 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25229 | 0.25229 | 0.25229 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005797 | | | 2.23 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12120 ave 12120 max 12120 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: 445146 ave 445146 max 445146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 445146 Ave neighs/atom = 276.832 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.51 | 6.51 | 6.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10791.708 0 -10791.708 -18801.028 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 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: 441770 ave 441770 max 441770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441770 Ave neighs/atom = 274.733 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) = 6.51 | 6.51 | 6.51 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 -10791.708 -10791.708 36.186531 126.06026 5.521431 -18801.028 -18801.028 113.4761 -56669.294 152.73254 2.6022311 9644.3979 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11908 ave 11908 max 11908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220885 ave 220885 max 220885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441770 ave 441770 max 441770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441770 Ave neighs/atom = 274.733 Neighbor list builds = 0 Dangerous builds = 0 1608 -10791.7080122985 eV 2.60223113327385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12