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 = 3.52 3.52 3.52 Created orthogonal box = (0 -60.5639 0) to (30.2802 60.5639 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9103 4.9103 3.52 Created 594 atoms create_atoms CPU = 0.000226974 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9103 4.9103 3.52 Created 594 atoms create_atoms CPU = 0.000126123 secs 594 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 36 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1178 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5173.8358 0 -5173.8358 17661 91 0 -5226.7941 0 -5226.7941 -2456.0915 Loop time of 0.462384 on 1 procs for 91 steps with 1178 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5173.83580214 -5226.78985987 -5226.79410505 Force two-norm initial, final = 50.992 0.244606 Force max component initial, final = 16.4215 0.027839 Final line search alpha, max atom move = 1 0.027839 Iterations, force evaluations = 91 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44465 | 0.44465 | 0.44465 | 0.0 | 96.16 Neigh | 0.0064778 | 0.0064778 | 0.0064778 | 0.0 | 1.40 Comm | 0.0067704 | 0.0067704 | 0.0067704 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004489 | | | 0.97 Nlocal: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 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: 156208 ave 156208 max 156208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156208 Ave neighs/atom = 132.604 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -5226.7941 0 -5226.7941 -2456.0915 12910.556 93 0 -5226.8091 0 -5226.8091 -974.68458 12899.873 Loop time of 0.018029 on 1 procs for 2 steps with 1178 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5226.79410505 -5226.80614828 -5226.80913144 Force two-norm initial, final = 27.4028 0.254693 Force max component initial, final = 26.346 0.03446 Final line search alpha, max atom move = 0.000145819 5.02491e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017132 | 0.017132 | 0.017132 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006902 | | | 3.83 Nlocal: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 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: 156408 ave 156408 max 156408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156408 Ave neighs/atom = 132.774 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5226.8091 0 -5226.8091 -974.68458 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1178 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: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 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: 156440 ave 156440 max 156440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156440 Ave neighs/atom = 132.801 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) = 5.179 | 5.179 | 5.179 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 -5226.8091 -5226.8091 30.241948 121.12778 3.5215342 -974.68458 -974.68458 4.2745604 -2930.833 2.5046924 2.2412318 296.35295 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1178 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: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7342 ave 7342 max 7342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78220 ave 78220 max 78220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156440 ave 156440 max 156440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156440 Ave neighs/atom = 132.801 Neighbor list builds = 0 Dangerous builds = 0 1178 -5226.8091314386 eV 2.24123175759122 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00