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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -41.4232 0) to (29.2884 41.4232 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44901 5.29792 4.46644 Created 345 atoms create_atoms CPU = 0.000674009 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44901 5.29792 4.46644 Created 345 atoms create_atoms CPU = 0.000432014 secs 345 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 20 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 675 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.917 | 4.917 | 4.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4182.1826 0 -4182.1826 10026.894 548 0 -4310.6317 0 -4310.6317 -44160.554 Loop time of 4.28889 on 1 procs for 548 steps with 675 atoms 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4182.18264909 -4310.6276396 -4310.63172852 Force two-norm initial, final = 121.318 0.342064 Force max component initial, final = 42.6663 0.028108 Final line search alpha, max atom move = 0.970949 0.0272914 Iterations, force evaluations = 548 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0453 | 4.0453 | 4.0453 | 0.0 | 94.32 Neigh | 0.12959 | 0.12959 | 0.12959 | 0.0 | 3.02 Comm | 0.071095 | 0.071095 | 0.071095 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04287 | | | 1.00 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5119 ave 5119 max 5119 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: 100624 ave 100624 max 100624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100624 Ave neighs/atom = 149.073 Neighbor list builds = 19 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 : 548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 548 0 -4310.6317 0 -4310.6317 -44160.554 10837.569 604 0 -4338.7062 0 -4338.7062 -14854.284 10670.747 Loop time of 0.232142 on 1 procs for 56 steps with 675 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4310.63172852 -4338.70226689 -4338.70624093 Force two-norm initial, final = 1044.59 5.91112 Force max component initial, final = 859.601 4.1213 Final line search alpha, max atom move = 6.44368e-05 0.000265563 Iterations, force evaluations = 56 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21566 | 0.21566 | 0.21566 | 0.0 | 92.90 Neigh | 0.004797 | 0.004797 | 0.004797 | 0.0 | 2.07 Comm | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008938 | | | 3.85 Nlocal: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5119 ave 5119 max 5119 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: 103300 ave 103300 max 103300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103300 Ave neighs/atom = 153.037 Neighbor list builds = 1 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4338.7062 0 -4338.7062 -14854.284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 675 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: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5119 ave 5119 max 5119 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: 104504 ave 104504 max 104504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104504 Ave neighs/atom = 154.821 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) = 5.058 | 5.058 | 5.058 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 -4338.7062 -4338.7062 28.130301 82.846488 4.5787438 -14854.284 -14854.284 -594.33031 -43673.408 -295.11325 2.5925138 4404.1667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 675 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: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5119 ave 5119 max 5119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52252 ave 52252 max 52252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104504 ave 104504 max 104504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104504 Ave neighs/atom = 154.821 Neighbor list builds = 0 Dangerous builds = 0 675 -4338.70624092533 eV 2.5925138069792 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04