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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -69.1574 0) to (39.926 69.1574 6.26089) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89072 5.29046 6.26089 Created 1466 atoms create_atoms CPU = 0.000944138 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89072 5.29046 6.26089 Created 1466 atoms create_atoms CPU = 0.000856161 secs 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 32 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 8.6825 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:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10169.002 0 -10169.002 1021.6925 66 0 -10202.283 0 -10202.283 -7896.9554 Loop time of 1.63246 on 1 procs for 66 steps with 2902 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10169.0023659 -10202.2733452 -10202.2834619 Force two-norm initial, final = 36.8765 0.305911 Force max component initial, final = 8.72554 0.0871071 Final line search alpha, max atom move = 1 0.0871071 Iterations, force evaluations = 66 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 95.36 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 3.39 Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007794 | | | 0.48 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15436 ave 15436 max 15436 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: 649236 ave 649236 max 649236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649236 Ave neighs/atom = 223.72 Neighbor list builds = 3 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -10202.283 0 -10202.283 -7896.9554 34574.882 69 0 -10202.516 0 -10202.516 -2875.6831 34449.06 Loop time of 0.0612812 on 1 procs for 3 steps with 2902 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10202.2834619 -10202.5103984 -10202.5162977 Force two-norm initial, final = 169.183 7.78723 Force max component initial, final = 136.734 7.48305 Final line search alpha, max atom move = 5.54731e-05 0.000415108 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059754 | 0.059754 | 0.059754 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001122 | | | 1.83 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15409 ave 15409 max 15409 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: 649252 ave 649252 max 649252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649252 Ave neighs/atom = 223.726 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10202.516 0 -10202.516 -2875.6831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15446 ave 15446 max 15446 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: 649576 ave 649576 max 649576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649576 Ave neighs/atom = 223.837 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) = 10.83 | 10.83 | 10.83 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 -10202.516 -10202.516 39.826794 138.31487 6.2536438 -2875.6831 -2875.6831 98.807382 -9073.4796 347.62278 2.3384357 1143.6453 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324788 ave 324788 max 324788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649576 ave 649576 max 649576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649576 Ave neighs/atom = 223.837 Neighbor list builds = 0 Dangerous builds = 0 2902 -10202.5162976618 eV 2.33843570429277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01