LAMMPS (24 Dec 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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -47.910247 0.0000000) to (16.937554 47.910247 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1591104 5.4439359 5.1068645 Created 358 atoms create_atoms CPU = 0.001 seconds 358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1591104 5.4439359 5.1068645 Created 358 atoms create_atoms CPU = 0.000 seconds 358 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 29 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 686 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2883.2521 0 -2883.2521 -11753.24 400 0 -2909.3849 0 -2909.3849 -35978.499 Loop time of 19.6421 on 1 procs for 400 steps with 686 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2883.25211393392 -2909.38215349211 -2909.3848625544 Force two-norm initial, final = 4.1176554 0.16757893 Force max component initial, final = 0.61000660 0.077228902 Final line search alpha, max atom move = 1.0000000 0.077228902 Iterations, force evaluations = 400 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.579 | 19.579 | 19.579 | 0.0 | 99.68 Neigh | 0.023022 | 0.023022 | 0.023022 | 0.0 | 0.12 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0152 | | | 0.08 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400.00 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78900.0 ave 78900 max 78900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78900 Ave neighs/atom = 115.01458 Neighbor list builds = 10 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 400 0 -2909.3849 0 -2909.3849 -35978.499 8288.2611 421 0 -2914.0803 0 -2914.0803 13051.53 8040.134 Loop time of 0.537492 on 1 procs for 21 steps with 686 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 = -2909.38486255439 -2914.0793591143 -2914.08027831757 Force two-norm initial, final = 411.26668 1.0225319 Force max component initial, final = 334.05656 0.62149832 Final line search alpha, max atom move = 0.00018571020 0.00011541858 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005964 | 0.0005964 | 0.0005964 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002062 | | | 0.38 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344.00 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79686.0 ave 79686 max 79686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79686 Ave neighs/atom = 116.16035 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2914.0803 0 -2914.0803 13051.53 Loop time of 2.30002e-06 on 1 procs for 0 steps with 686 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414.00 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81182.0 ave 81182 max 81182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81182 Ave neighs/atom = 118.34111 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) = 4.692 | 4.692 | 4.692 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 -2914.0803 -2914.0803 16.598337 95.820494 5.055223 13051.53 13051.53 -121.36708 39313.891 -37.933864 2.3366741 2788.2794 Loop time of 2.60002e-06 on 1 procs for 0 steps with 686 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 686.000 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414.00 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40591.0 ave 40591 max 40591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81182.0 ave 81182 max 81182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81182 Ave neighs/atom = 118.34111 Neighbor list builds = 0 Dangerous builds = 0 686 -2914.08027831757 eV 2.33667413558334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20