LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -33.7755 0) to (7.96033 33.7755 3.75254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42241 3.75254 3.75254 Created 110 atoms create_atoms CPU = 0.000154018 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42241 3.75254 3.75254 Created 110 atoms create_atoms CPU = 4.50611e-05 secs 110 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 18 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 212 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1731.6409 0 -1731.6409 35072.79 45 0 -1759.3968 0 -1759.3968 -43321.202 Loop time of 0.384057 on 1 procs for 45 steps with 212 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1731.64087807 -1759.39511696 -1759.39684834 Force two-norm initial, final = 69.8233 0.282061 Force max component initial, final = 26.9778 0.0461127 Final line search alpha, max atom move = 0.847086 0.0390614 Iterations, force evaluations = 45 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38059 | 0.38059 | 0.38059 | 0.0 | 99.10 Neigh | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.21 Comm | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000716 | | | 0.19 Nlocal: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 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: 37556 ave 37556 max 37556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37556 Ave neighs/atom = 177.151 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1759.3968 0 -1759.3968 -43321.202 2017.8425 49 0 -1759.5249 0 -1759.5249 -9290.1535 2007.589 Loop time of 0.046088 on 1 procs for 4 steps with 212 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1759.39684834 -1759.52489672 -1759.52491443 Force two-norm initial, final = 70.9235 0.506979 Force max component initial, final = 51.7595 0.303154 Final line search alpha, max atom move = 0.00433507 0.00131419 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045467 | 0.045467 | 0.045467 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004549 | | | 0.99 Nlocal: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 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: 37684 ave 37684 max 37684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37684 Ave neighs/atom = 177.755 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1759.5249 0 -1759.5249 -9290.1535 Loop time of 2.14577e-06 on 1 procs for 0 steps with 212 atoms 0.0% 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: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 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: 37752 ave 37752 max 37752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37752 Ave neighs/atom = 178.075 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) = 4.591 | 4.591 | 4.591 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 -1759.5249 -1759.5249 7.9398553 67.550944 3.7430946 -9290.1535 -9290.1535 -183.36719 -27928.42 241.32677 2.2106836 138.69236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 212 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3913 ave 3913 max 3913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18876 ave 18876 max 18876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37752 ave 37752 max 37752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37752 Ave neighs/atom = 178.075 Neighbor list builds = 0 Dangerous builds = 0 212 -1759.52491443008 eV 2.21068355930769 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00