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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -49.783838 0.0000000) to (24.890159 49.783838 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 402 atoms create_atoms CPU = 0.000 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9824254 3.9824254 3.5200000 Created 402 atoms create_atoms CPU = 0.000 seconds 402 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 ghost atom cutoff = 6 binsize = 3, bins = 9 34 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 795 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 ghost atom cutoff = 6 binsize = 3, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3496.6087 0 -3496.6087 13510.446 43 0 -3525.232 0 -3525.232 -3469.5418 Loop time of 1.14152 on 1 procs for 43 steps with 795 atoms 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3496.60871738369 -3525.22960239175 -3525.231990298 Force two-norm initial, final = 71.386271 0.19283655 Force max component initial, final = 20.618862 0.060485002 Final line search alpha, max atom move = 1.0000000 0.060485002 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001523 | | | 0.13 Nlocal: 795.000 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4517.00 ave 4517 max 4517 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: 61902.0 ave 61902 max 61902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61902 Ave neighs/atom = 77.864151 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3525.232 0 -3525.232 -3469.5418 8723.4586 45 0 -3525.2478 0 -3525.2478 -629.27986 8710.1468 Loop time of 0.0760924 on 1 procs for 2 steps with 795 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3525.231990298 -3525.24607255449 -3525.24783176013 Force two-norm initial, final = 24.468139 0.18497364 Force max component initial, final = 20.827630 0.046753908 Final line search alpha, max atom move = 0.00029310829 1.3703958e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075555 | 0.075555 | 0.075555 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001308 | 0.0001308 | 0.0001308 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004061 | | | 0.53 Nlocal: 795.000 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481.00 ave 4481 max 4481 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: 62002.0 ave 62002 max 62002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62002 Ave neighs/atom = 77.989937 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 ghost atom cutoff = 6 binsize = 3, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.680 | 4.680 | 4.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3525.2478 0 -3525.2478 -629.27986 Loop time of 2.1e-06 on 1 procs for 0 steps with 795 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: 795.000 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481.00 ave 4481 max 4481 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: 62014.0 ave 62014 max 62014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62014 Ave neighs/atom = 78.005031 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) = 4.680 | 4.680 | 4.680 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 -3525.2478 -3525.2478 24.889729 99.567676 3.5146893 -629.27986 -629.27986 -0.87411973 -1888.6348 1.6693481 2.2249531 250.01259 Loop time of 2.1e-06 on 1 procs for 0 steps with 795 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: 795.000 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481.00 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31007.0 ave 31007 max 31007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62014.0 ave 62014 max 62014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62014 Ave neighs/atom = 78.005031 Neighbor list builds = 0 Dangerous builds = 0 795 -3525.24783176013 eV 2.22495313215158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01