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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -33.5665 0) to (23.7329 33.5665 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58003 5.29948 4.44558 Created 230 atoms create_atoms CPU = 0.000738144 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58003 5.29948 4.44558 Created 230 atoms create_atoms CPU = 0.000462055 secs 230 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 448 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2917.8755 0 -2917.8755 9396.0698 36 0 -2969.5479 0 -2969.5479 -29251.732 Loop time of 0.30562 on 1 procs for 36 steps with 448 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 = -2917.87552032 -2969.54516284 -2969.54786478 Force two-norm initial, final = 75.5004 0.300399 Force max component initial, final = 25.6079 0.0576345 Final line search alpha, max atom move = 0.731491 0.0421591 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29575 | 0.29575 | 0.29575 | 0.0 | 96.77 Neigh | 0.0049551 | 0.0049551 | 0.0049551 | 0.0 | 1.62 Comm | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001378 | | | 0.45 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978 ave 5978 max 5978 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: 122540 ave 122540 max 122540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122540 Ave neighs/atom = 273.527 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -2969.5479 0 -2969.5479 -29251.732 7082.9803 55 0 -2971.5032 0 -2971.5032 -8895.6574 7028.0792 Loop time of 0.0970969 on 1 procs for 19 steps with 448 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2969.54786478 -2971.50299679 -2971.50324156 Force two-norm initial, final = 216.048 2.04156 Force max component initial, final = 210.839 0.97313 Final line search alpha, max atom move = 0.000439761 0.000427944 Iterations, force evaluations = 19 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092976 | 0.092976 | 0.092976 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00308 | | | 3.17 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5978 ave 5978 max 5978 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: 122644 ave 122644 max 122644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122644 Ave neighs/atom = 273.759 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2971.5032 0 -2971.5032 -8895.6574 Loop time of 9.53674e-07 on 1 procs for 0 steps with 448 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 | | 9.537e-07 | | |100.00 Nlocal: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942 ave 4942 max 4942 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: 122080 ave 122080 max 122080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122080 Ave neighs/atom = 272.5 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) = 5.034 | 5.034 | 5.034 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 -2971.5032 -2971.5032 23.35041 67.133084 4.4833799 -8895.6574 -8895.6574 218.26703 -27061.11 155.87036 2.5103663 615.25198 Loop time of 1.90735e-06 on 1 procs for 0 steps with 448 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: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942 ave 4942 max 4942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61040 ave 61040 max 61040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122080 ave 122080 max 122080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122080 Ave neighs/atom = 272.5 Neighbor list builds = 0 Dangerous builds = 0 448 -2971.50324155782 eV 2.51036626114663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00