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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 -59.1843 0) to (41.847 59.1843 5.11243) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24583 5.74141 5.11243 Created 1080 atoms create_atoms CPU = 0.000895977 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24583 5.74141 5.11243 Created 1080 atoms create_atoms CPU = 0.000736952 secs 1080 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 11 31 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 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7464.7379 0 -7464.7379 20604.068 51 0 -7575.6013 0 -7575.6013 2586.5542 Loop time of 0.737247 on 1 procs for 51 steps with 2144 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7464.73789405 -7575.59414802 -7575.60134305 Force two-norm initial, final = 93.0788 0.233445 Force max component initial, final = 11.6609 0.0187382 Final line search alpha, max atom move = 1 0.0187382 Iterations, force evaluations = 51 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70516 | 0.70516 | 0.70516 | 0.0 | 95.65 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.85 Comm | 0.0066452 | 0.0066452 | 0.0066452 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004421 | | | 0.60 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11208 ave 11208 max 11208 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: 371712 ave 371712 max 371712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371712 Ave neighs/atom = 173.373 Neighbor list builds = 2 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.049 | 6.049 | 6.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -7575.6013 0 -7575.6013 2586.5542 25323.784 54 0 -7575.682 0 -7575.682 674.04271 25358.375 Loop time of 0.0354841 on 1 procs for 3 steps with 2144 atoms 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7575.60134305 -7575.67911272 -7575.68198287 Force two-norm initial, final = 74.7987 5.23309 Force max component initial, final = 74.7136 5.18079 Final line search alpha, max atom move = 7.47615e-05 0.000387324 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034385 | 0.034385 | 0.034385 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008178 | | | 2.30 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11216 ave 11216 max 11216 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: 371632 ave 371632 max 371632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371632 Ave neighs/atom = 173.336 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.187 | 6.187 | 6.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7575.682 0 -7575.682 674.04271 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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 | | 1.907e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11208 ave 11208 max 11208 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: 371600 ave 371600 max 371600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371600 Ave neighs/atom = 173.321 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) = 6.187 | 6.187 | 6.187 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 -7575.682 -7575.682 41.933208 118.36856 5.1088952 674.04271 674.04271 328.00337 1649.9994 44.125307 2.3864002 1102.7415 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 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 | | 1.192e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11208 ave 11208 max 11208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185800 ave 185800 max 185800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371600 ave 371600 max 371600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371600 Ave neighs/atom = 173.321 Neighbor list builds = 0 Dangerous builds = 0 2144 -7575.68198287087 eV 2.38640021672655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00