LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -83.7526 0) to (83.7486 83.7526 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7689 5.7689 4.08165 Created 1686 atoms create_atoms CPU = 0.00057292 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7689 5.7689 4.08165 Created 1686 atoms create_atoms CPU = 0.0004282 secs 1686 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 28 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3334 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 18.46 | 18.46 | 18.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11898.655 0 -11898.655 -1997.2405 300 0 -11925.808 0 -11925.808 -7864.2734 Loop time of 21.7755 on 1 procs for 300 steps with 3334 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11898.654867 -11925.8084182 -11925.8084182 Force two-norm initial, final = 11.4223 9.45908e-06 Force max component initial, final = 2.06396 1.48458e-06 Final line search alpha, max atom move = 1 1.48458e-06 Iterations, force evaluations = 300 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.487 | 21.487 | 21.487 | 0.0 | 98.68 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 0.64 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04526 | | | 0.21 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31106 ave 31106 max 31106 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: 1.42093e+06 ave 1.42093e+06 max 1.42093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1420928 Ave neighs/atom = 426.193 Neighbor list builds = 5 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.46 | 18.46 | 18.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -11925.808 0 -11925.808 -7864.2734 57258.783 1300 0 -11926.552 0 -11926.552 -2047.1172 56903.852 Loop time of 75.6893 on 1 procs for 1000 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11925.8084182 -11926.5521049 -11926.5521049 Force two-norm initial, final = 326.283 0.000717666 Force max component initial, final = 248.447 0.000482954 Final line search alpha, max atom move = 0.749168 0.000361814 Iterations, force evaluations = 1000 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.388 | 74.388 | 74.388 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31818 | 0.31818 | 0.31818 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9833 | | | 1.30 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31106 ave 31106 max 31106 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: 1.42158e+06 ave 1.42158e+06 max 1.42158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1421580 Ave neighs/atom = 426.389 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 17.35 | 17.35 | 17.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11926.552 0 -11926.552 -2047.1172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31162 ave 31162 max 31162 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: 1.42259e+06 ave 1.42259e+06 max 1.42259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1422592 Ave neighs/atom = 426.692 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.35 | 17.35 | 17.35 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 -11926.552 -11926.552 83.60767 167.50528 4.0631893 -2047.1172 -2047.1172 -0.0097024976 -6141.3555 0.013536469 2.6020462 362.82023 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 31162 ave 31162 max 31162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 711296 ave 711296 max 711296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.42259e+06 ave 1.42259e+06 max 1.42259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1422592 Ave neighs/atom = 426.692 Neighbor list builds = 0 Dangerous builds = 0 3334 -11926.5521049357 eV 2.60204618359869 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:37