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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -46.7681 0) to (33.0672 46.7681 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.41602 6.97971 5.71314 Created 538 atoms create_atoms CPU = 0.00127411 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.41602 6.97971 5.71314 Created 538 atoms create_atoms CPU = 0.00107288 secs 538 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 16 1 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1060 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.282 | 6.282 | 6.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3014.2731 0 -3014.2731 2382.4107 90 0 -3053.8579 0 -3053.8579 -7416.6631 Loop time of 2.65386 on 1 procs for 90 steps with 1060 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.27305291 -3053.85529721 -3053.85792572 Force two-norm initial, final = 26.758 0.153974 Force max component initial, final = 8.58322 0.0237267 Final line search alpha, max atom move = 1 0.0237267 Iterations, force evaluations = 90 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5922 | 2.5922 | 2.5922 | 0.0 | 97.68 Neigh | 0.040996 | 0.040996 | 0.040996 | 0.0 | 1.54 Comm | 0.014124 | 0.014124 | 0.014124 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006558 | | | 0.25 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 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: 423964 ave 423964 max 423964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423964 Ave neighs/atom = 399.966 Neighbor list builds = 2 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 : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.282 | 6.282 | 6.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -3053.8579 0 -3053.8579 -7416.6631 17670.604 103 0 -3055.0177 0 -3055.0177 2268.5109 17440.107 Loop time of 0.267605 on 1 procs for 13 steps with 1060 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 = -3053.85792572 -3055.01766264 -3055.017669 Force two-norm initial, final = 202.741 0.386388 Force max component initial, final = 185.939 0.218587 Final line search alpha, max atom move = 0.00541222 0.00118304 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26174 | 0.26174 | 0.26174 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004508 | | | 1.68 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10260 ave 10260 max 10260 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: 424640 ave 424640 max 424640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424640 Ave neighs/atom = 400.604 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.42 | 6.42 | 6.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3055.0177 0 -3055.0177 2268.5109 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1060 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10330 ave 10330 max 10330 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: 434624 ave 434624 max 434624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434624 Ave neighs/atom = 410.023 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) = 6.42 | 6.42 | 6.42 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 -3055.0177 -3055.0177 32.680033 93.536176 5.7054125 2268.5109 2268.5109 -16.631087 6842.2176 -20.053822 2.6264014 1373.4582 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10330 ave 10330 max 10330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217312 ave 217312 max 217312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434624 ave 434624 max 434624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434624 Ave neighs/atom = 410.023 Neighbor list builds = 0 Dangerous builds = 0 1060 -3055.01766899527 eV 2.62640142863345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03