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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -42.0722 0) to (21.0343 42.0722 3.60735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94925 4.94925 3.60735 Created 273 atoms create_atoms CPU = 0.000378847 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94925 4.94925 3.60735 Created 273 atoms create_atoms CPU = 0.000200987 secs 273 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 540 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1873.3798 0 -1873.3798 8212.7653 22 0 -1894.9674 0 -1894.9674 -3524.264 Loop time of 0.516367 on 1 procs for 22 steps with 540 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 = -1873.3798016 -1894.96571484 -1894.96742483 Force two-norm initial, final = 35.7792 0.147805 Force max component initial, final = 11.042 0.0209219 Final line search alpha, max atom move = 1 0.0209219 Iterations, force evaluations = 22 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49952 | 0.49952 | 0.49952 | 0.0 | 96.74 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 2.37 Comm | 0.0035384 | 0.0035384 | 0.0035384 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001065 | | | 0.21 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10734 ave 10734 max 10734 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: 337500 ave 337500 max 337500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337500 Ave neighs/atom = 625 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1894.9674 0 -1894.9674 -3524.264 6384.7216 27 0 -1895.0051 0 -1895.0051 -2532.7087 6380.0365 Loop time of 0.109199 on 1 procs for 5 steps with 540 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 = -1894.96742483 -1895.00481019 -1895.00506899 Force two-norm initial, final = 20.435 0.255973 Force max component initial, final = 20.3461 0.0501584 Final line search alpha, max atom move = 0.000367775 1.8447e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10661 | 0.10661 | 0.10661 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001864 | | | 1.71 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10741 ave 10741 max 10741 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: 337638 ave 337638 max 337638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337638 Ave neighs/atom = 625.256 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 5.913 | 5.913 | 5.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1895.0051 0 -1895.0051 -2532.7087 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10741 ave 10741 max 10741 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: 337964 ave 337964 max 337964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337964 Ave neighs/atom = 625.859 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) = 5.913 | 5.913 | 5.913 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 -1895.0051 -1895.0051 20.962422 84.144415 3.6170659 -2532.7087 -2532.7087 -3.216788 -7587.2045 -7.7048482 2.2819923 248.53808 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10741 ave 10741 max 10741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168982 ave 168982 max 168982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 337964 ave 337964 max 337964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337964 Ave neighs/atom = 625.859 Neighbor list builds = 0 Dangerous builds = 0 540 -1895.00506898796 eV 2.28199228048228 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00