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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -69.162880 0.0000000) to (39.929120 69.162880 6.2613856) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8911816 5.2908727 6.2613856 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8911816 5.2908727 6.2613856 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 40 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2902 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.203 | 6.203 | 6.203 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10174.233 0 -10174.233 2302.4418 47 0 -10233.362 0 -10233.362 -8109.7179 Loop time of 7.87202 on 1 procs for 47 steps with 2902 atoms 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10174.2331549219 -10233.354663231 -10233.3622763319 Force two-norm initial, final = 42.280080 0.30749971 Force max component initial, final = 7.8433563 0.054807858 Final line search alpha, max atom move = 1.0000000 0.054807858 Iterations, force evaluations = 47 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.85 | 7.85 | 7.85 | 0.0 | 99.72 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 0.14 Comm | 0.0058435 | 0.0058435 | 0.0058435 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00514 | | | 0.07 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11410.0 ave 11410 max 11410 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: 383792.0 ave 383792 max 383792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383792 Ave neighs/atom = 132.25086 Neighbor list builds = 1 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -10233.362 0 -10233.362 -8109.7179 34583.047 50 0 -10233.507 0 -10233.507 -4135.0384 34484.144 Loop time of 0.534653 on 1 procs for 3 steps with 2902 atoms 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10233.3622763319 -10233.506019548 -10233.5068530069 Force two-norm initial, final = 140.01027 0.32245028 Force max component initial, final = 107.12645 0.059848146 Final line search alpha, max atom move = 0.00018311351 1.0959004e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003753 | 0.0003753 | 0.0003753 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001414 | | | 0.26 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11437.0 ave 11437 max 11437 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: 384824.0 ave 384824 max 384824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384824 Ave neighs/atom = 132.60648 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.341 | 6.341 | 6.341 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10233.507 0 -10233.507 -4135.0384 Loop time of 2.1e-06 on 1 procs for 0 steps with 2902 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11445.0 ave 11445 max 11445 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: 384948.0 ave 384948 max 384948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384948 Ave neighs/atom = 132.64921 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) = 6.341 | 6.341 | 6.341 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 -10233.507 -10233.507 39.857769 138.32576 6.2546556 -4135.0384 -4135.0384 -2.1461815 -12400.543 -2.4260122 2.271257 1059.967 Loop time of 2.2e-06 on 1 procs for 0 steps with 2902 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2902.00 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11445.0 ave 11445 max 11445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192474.0 ave 192474 max 192474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384948.0 ave 384948 max 384948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384948 Ave neighs/atom = 132.64921 Neighbor list builds = 0 Dangerous builds = 0 2902 -10233.5068530069 eV 2.27125702939114 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08