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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -69.8574 0) to (28.5175 69.8574 9.87876) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.84421 6.05396 6.58584 Created 1203 atoms create_atoms CPU = 0.00150013 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.84421 6.05396 6.58584 Created 1203 atoms create_atoms CPU = 0.00108886 secs 1203 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2384 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.3 | 15.3 | 15.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6893.4268 0 -6893.4268 1855.3547 45 0 -6949.3719 0 -6949.3719 -3781.8987 Loop time of 7.32369 on 1 procs for 45 steps with 2384 atoms 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6893.42682496 -6949.36591874 -6949.37186441 Force two-norm initial, final = 32.2058 0.235645 Force max component initial, final = 4.8592 0.0151667 Final line search alpha, max atom move = 1 0.0151667 Iterations, force evaluations = 45 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2307 | 7.2307 | 7.2307 | 0.0 | 98.73 Neigh | 0.050893 | 0.050893 | 0.050893 | 0.0 | 0.69 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007189 | | | 0.10 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18692 ave 18692 max 18692 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: 1.5895e+06 ave 1.5895e+06 max 1.5895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589504 Ave neighs/atom = 666.738 Neighbor list builds = 1 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.3 | 15.3 | 15.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -6949.3719 0 -6949.3719 -3781.8987 39360.198 48 0 -6949.5671 0 -6949.5671 -689.43339 39195.258 Loop time of 0.392921 on 1 procs for 3 steps with 2384 atoms 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6949.37186441 -6949.56629851 -6949.56708859 Force two-norm initial, final = 130.569 1.23532 Force max component initial, final = 93.7745 1.08974 Final line search alpha, max atom move = 0.000134649 0.000146733 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38982 | 0.38982 | 0.38982 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002262 | | | 0.58 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18562 ave 18562 max 18562 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: 1.58909e+06 ave 1.58909e+06 max 1.58909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589086 Ave neighs/atom = 666.563 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6949.5671 0 -6949.5671 -689.43339 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18594 ave 18594 max 18594 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: 1.59084e+06 ave 1.59084e+06 max 1.59084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590842 Ave neighs/atom = 667.299 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) = 14.81 | 14.81 | 14.81 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 -6949.5671 -6949.5671 28.459043 139.71489 9.8575856 -689.43339 -689.43339 44.45381 -2091.4346 -21.319396 2.7195633 1453.1034 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18594 ave 18594 max 18594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795421 ave 795421 max 795421 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59084e+06 ave 1.59084e+06 max 1.59084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590842 Ave neighs/atom = 667.299 Neighbor list builds = 0 Dangerous builds = 0 2384 -6949.56708859458 eV 2.71956327340022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08