LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -42.5131 0) to (52.0634 42.5131 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99238 5.24091 5.74507 Created 1754 atoms create_atoms CPU = 0.000701904 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99238 5.24091 5.74507 Created 1754 atoms create_atoms CPU = 0.000577211 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 13.38 | 13.38 | 13.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14946.884 0 -14946.884 16898.208 51 0 -15097.345 0 -15097.345 -13594.022 Loop time of 2.30701 on 1 procs for 51 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14946.8836933 -15097.3297725 -15097.3446287 Force two-norm initial, final = 183.892 0.430579 Force max component initial, final = 35.7399 0.067688 Final line search alpha, max atom move = 1 0.067688 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2681 | 2.2681 | 2.2681 | 0.0 | 98.31 Neigh | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.92 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00699 | | | 0.30 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15318 ave 15318 max 15318 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: 1.1246e+06 ave 1.1246e+06 max 1.1246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1124596 Ave neighs/atom = 325.404 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.38 | 13.38 | 13.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -15097.345 0 -15097.345 -13594.022 38148.056 56 0 -15098.356 0 -15098.356 -2796.836 37906.894 Loop time of 0.197434 on 1 procs for 5 steps with 3456 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15097.3446287 -15098.3506231 -15098.3561142 Force two-norm initial, final = 427.861 0.775027 Force max component initial, final = 347.845 0.365426 Final line search alpha, max atom move = 6.0738e-05 2.21952e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19454 | 0.19454 | 0.19454 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002208 | | | 1.12 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14934 ave 14934 max 14934 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: 1.12028e+06 ave 1.12028e+06 max 1.12028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120284 Ave neighs/atom = 324.156 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.89 | 12.89 | 12.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15098.356 0 -15098.356 -2796.836 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 atoms 0.0% 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14982 ave 14982 max 14982 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: 1.14086e+06 ave 1.14086e+06 max 1.14086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140864 Ave neighs/atom = 330.111 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) = 12.89 | 12.89 | 12.89 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 -15098.356 -15098.356 51.837358 85.026275 8.60047 -2796.836 -2796.836 -14.801104 -8360.2925 -15.41442 2.1678953 1372.2925 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 atoms 0.0% 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14982 ave 14982 max 14982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 570432 ave 570432 max 570432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14086e+06 ave 1.14086e+06 max 1.14086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140864 Ave neighs/atom = 330.111 Neighbor list builds = 0 Dangerous builds = 0 3456 -15098.3561141608 eV 2.16789533700018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02