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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -69.0295 0) to (34.5129 69.0295 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.000231028 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.000140905 secs 714 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 37 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 1423 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.513 | 5.513 | 5.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5633.0657 0 -5633.0657 11611.7 196 0 -5691.7121 0 -5691.7121 -632.93977 Loop time of 1.66837 on 1 procs for 196 steps with 1423 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5633.0657264 -5691.70702331 -5691.7120584 Force two-norm initial, final = 42.8919 0.313478 Force max component initial, final = 10.7849 0.133128 Final line search alpha, max atom move = 1 0.133128 Iterations, force evaluations = 196 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6126 | 1.6126 | 1.6126 | 0.0 | 96.66 Neigh | 0.022857 | 0.022857 | 0.022857 | 0.0 | 1.37 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01185 | | | 0.71 Nlocal: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10027 ave 10027 max 10027 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: 207882 ave 207882 max 207882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207882 Ave neighs/atom = 146.087 Neighbor list builds = 4 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -5691.7121 0 -5691.7121 -632.93977 17431.472 230 0 -5700.4226 0 -5700.4226 -13672.493 17679.054 Loop time of 0.16219 on 1 procs for 34 steps with 1423 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5691.7120584 -5700.41847007 -5700.42258165 Force two-norm initial, final = 442.652 2.35952 Force max component initial, final = 426.56 0.425614 Final line search alpha, max atom move = 0.000138602 5.89907e-05 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15369 | 0.15369 | 0.15369 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00661 | | | 4.08 Nlocal: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10037 ave 10037 max 10037 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: 208116 ave 208116 max 208116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208116 Ave neighs/atom = 146.252 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.651 | 5.651 | 5.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5700.4226 0 -5700.4226 -13672.493 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1423 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: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10087 ave 10087 max 10087 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: 208860 ave 208860 max 208860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208860 Ave neighs/atom = 146.774 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) = 5.651 | 5.651 | 5.651 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 -5700.4226 -5700.4226 33.863642 138.0591 3.7814671 -13672.493 -13672.493 30.299948 -41007.909 -39.869443 2.2654441 597.54926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1423 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: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10087 ave 10087 max 10087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104430 ave 104430 max 104430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208860 ave 208860 max 208860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208860 Ave neighs/atom = 146.774 Neighbor list builds = 0 Dangerous builds = 0 1423 -5700.4225816481 eV 2.26544408808471 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01