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 = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -42.541 0) to (52.0975 42.541 8.62325) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99565 5.24435 5.74883 Created 1754 atoms create_atoms CPU = 0.00101519 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99565 5.24435 5.74883 Created 1754 atoms create_atoms CPU = 0.00102401 secs 1754 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 18 29 3 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 68 atoms, new total = 3440 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19741.78 0 -19741.78 -10337.093 183 0 -19834.048 0 -19834.048 -25300.045 Loop time of 217.629 on 1 procs for 183 steps with 3440 atoms 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19741.7802972 -19834.0305931 -19834.0484399 Force two-norm initial, final = 23.249 0.512138 Force max component initial, final = 3.37633 0.123827 Final line search alpha, max atom move = 0.898118 0.111211 Iterations, force evaluations = 183 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.51 | 217.51 | 217.51 | 0.0 | 99.95 Neigh | 0.018836 | 0.018836 | 0.018836 | 0.0 | 0.01 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06081 | | | 0.03 Nlocal: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 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: 264784 ave 264784 max 264784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264784 Ave neighs/atom = 76.9721 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -19834.048 0 -19834.048 -25300.045 38223.077 195 0 -19839.982 0 -19839.982 658.24818 37712.554 Loop time of 9.7322 on 1 procs for 12 steps with 3440 atoms 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19834.0484399 -19839.9685432 -19839.9822834 Force two-norm initial, final = 1049.57 7.49548 Force max component initial, final = 933.681 5.99369 Final line search alpha, max atom move = 3.15e-05 0.000188801 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.727 | 9.727 | 9.727 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004305 | | | 0.04 Nlocal: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7926 ave 7926 max 7926 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: 263698 ave 263698 max 263698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263698 Ave neighs/atom = 76.6564 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 5.814 | 5.814 | 5.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19839.982 0 -19839.982 658.24818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3440 atoms 314.6% 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: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7994 ave 7994 max 7994 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: 264684 ave 264684 max 264684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264684 Ave neighs/atom = 76.943 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) = 5.814 | 5.814 | 5.814 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 -19839.982 -19839.982 51.503186 85.081975 8.6062566 658.24818 658.24818 -251.73024 2410.3104 -183.83558 2.2075798 3183.261 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3440 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7994 ave 7994 max 7994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132342 ave 132342 max 132342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264684 ave 264684 max 264684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264684 Ave neighs/atom = 76.943 Neighbor list builds = 0 Dangerous builds = 0 3440 -8368.26531747099 eV 2.20757981514948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:49