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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -36.044891 0.0000000) to (18.020643 36.044891 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0457801 5.0457801 3.6041287 Created 201 atoms create_atoms CPU = 0.000 seconds 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0457801 5.0457801 3.6041287 Created 201 atoms create_atoms CPU = 0.000 seconds 201 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 395 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.450 | 4.450 | 4.450 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1612.0648 0 -1612.0648 27746.416 107 0 -1643.95 0 -1643.95 -15044.298 Loop time of 2.47892 on 1 procs for 107 steps with 395 atoms 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1612.06480881139 -1643.94842351059 -1643.94995268822 Force two-norm initial, final = 65.234598 0.16420949 Force max component initial, final = 27.426349 0.052794935 Final line search alpha, max atom move = 0.98207581 0.051848628 Iterations, force evaluations = 107 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4699 | 2.4699 | 2.4699 | 0.0 | 99.64 Neigh | 0.0013026 | 0.0013026 | 0.0013026 | 0.0 | 0.05 Comm | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002945 | | | 0.12 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3600.00 ave 3600 max 3600 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: 34562.0 ave 34562 max 34562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34562 Ave neighs/atom = 87.498734 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.450 | 4.450 | 4.450 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -1643.95 0 -1643.95 -15044.298 4682.1388 349 0 -1658.335 0 -1658.335 -32267.416 4724.6725 Loop time of 2.69134 on 1 procs for 242 steps with 395 atoms 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1643.94995268822 -1658.334231664 -1658.33501955231 Force two-norm initial, final = 134.88589 3.3847670 Force max component initial, final = 103.66309 2.2450216 Final line search alpha, max atom move = 0.00067527464 0.0015160061 Iterations, force evaluations = 242 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.664 | 2.664 | 2.664 | 0.0 | 98.98 Neigh | 0.0011126 | 0.0011126 | 0.0011126 | 0.0 | 0.04 Comm | 0.0059828 | 0.0059828 | 0.0059828 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02027 | | | 0.75 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 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: 36842.0 ave 36842 max 36842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36842 Ave neighs/atom = 93.270886 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1658.335 0 -1658.335 -32267.416 Loop time of 2.1999e-06 on 1 procs for 0 steps with 395 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 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: 37682.0 ave 37682 max 37682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37682 Ave neighs/atom = 95.397468 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) = 4.582 | 4.582 | 4.582 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 -1658.335 -1658.335 16.950515 72.089782 3.8664741 -32267.416 -32267.416 -489.78601 -95495.739 -816.72149 2.3488083 433.07746 Loop time of 2.30002e-06 on 1 procs for 0 steps with 395 atoms 217.4% 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: 395.000 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893.00 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18841.0 ave 18841 max 18841 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37682.0 ave 37682 max 37682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37682 Ave neighs/atom = 95.397468 Neighbor list builds = 0 Dangerous builds = 0 395 -1658.33501955231 eV 2.34880830222238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05