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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -49.6762 0) to (13.5192 49.6762 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79393 5.51917 5.90025 Created 508 atoms create_atoms CPU = 0.000604153 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79393 5.51917 5.90025 Created 508 atoms create_atoms CPU = 0.000462055 secs 508 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 19 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1000 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3425.7505 0 -3425.7505 8500.5744 62 0 -3475.5401 0 -3475.5401 -6282.8726 Loop time of 1.28863 on 1 procs for 62 steps with 1000 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 = -3425.7505321 -3475.53732885 -3475.54007854 Force two-norm initial, final = 53.5142 0.187872 Force max component initial, final = 11.2754 0.0195096 Final line search alpha, max atom move = 1 0.0195096 Iterations, force evaluations = 62 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085361 | 0.0085361 | 0.0085361 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003746 | | | 0.29 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 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: 379512 ave 379512 max 379512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379512 Ave neighs/atom = 379.512 Neighbor list builds = 0 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3475.5401 0 -3475.5401 -6282.8726 11887.47 65 0 -3475.5916 0 -3475.5916 -2570.6365 11853.729 Loop time of 0.078135 on 1 procs for 3 steps with 1000 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 = -3475.54007854 -3475.59101493 -3475.59157027 Force two-norm initial, final = 47.8547 0.235636 Force max component initial, final = 41.6508 0.135621 Final line search alpha, max atom move = 0.000274239 3.71925e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076414 | 0.076414 | 0.076414 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001263 | | | 1.62 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186 ave 9186 max 9186 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: 382544 ave 382544 max 382544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382544 Ave neighs/atom = 382.544 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.111 | 6.111 | 6.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3475.5916 0 -3475.5916 -2570.6365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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 | | 9.537e-07 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186 ave 9186 max 9186 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: 382856 ave 382856 max 382856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382856 Ave neighs/atom = 382.856 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) = 6.111 | 6.111 | 6.111 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 -3475.5916 -3475.5916 13.509423 99.352375 8.8316106 -2570.6365 -2570.6365 -2.2886654 -7727.9128 18.291992 2.3351683 367.39587 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9186 ave 9186 max 9186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191428 ave 191428 max 191428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 382856 ave 382856 max 382856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382856 Ave neighs/atom = 382.856 Neighbor list builds = 0 Dangerous builds = 0 1000 -3475.5915702684 eV 2.33516825581706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01