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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -66.8118 0) to (38.5718 66.8118 6.04854) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69092 5.11102 6.04854 Created 1466 atoms create_atoms CPU = 0.000802994 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69092 5.11102 6.04854 Created 1466 atoms create_atoms CPU = 0.000686884 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 34 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.009 | 7.009 | 7.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9601.6981 0 -9601.6981 13.674716 36 0 -9625.6388 0 -9625.6388 -5632.6573 Loop time of 0.72406 on 1 procs for 36 steps with 2904 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9601.698122 -9625.62943735 -9625.63881062 Force two-norm initial, final = 28.886 0.255428 Force max component initial, final = 5.32436 0.0490291 Final line search alpha, max atom move = 0.753997 0.0369678 Iterations, force evaluations = 36 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70327 | 0.70327 | 0.70327 | 0.0 | 97.13 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 1.53 Comm | 0.0056927 | 0.0056927 | 0.0056927 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003983 | | | 0.55 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12469 ave 12469 max 12469 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: 578136 ave 578136 max 578136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578136 Ave neighs/atom = 199.083 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.011 | 7.011 | 7.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -9625.6388 0 -9625.6388 -5632.6573 31174.829 39 0 -9625.7878 0 -9625.7878 -1827.7249 31060.443 Loop time of 0.0450449 on 1 procs for 3 steps with 2904 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9625.63881062 -9625.78380595 -9625.78784024 Force two-norm initial, final = 114.141 5.85826 Force max component initial, final = 92.4913 5.64232 Final line search alpha, max atom move = 7.57624e-05 0.000427475 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043792 | 0.043792 | 0.043792 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009437 | | | 2.09 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12610 ave 12610 max 12610 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: 578424 ave 578424 max 578424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578424 Ave neighs/atom = 199.182 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.149 | 7.149 | 7.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9625.7878 0 -9625.7878 -1827.7249 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12652 ave 12652 max 12652 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: 578628 ave 578628 max 578628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578628 Ave neighs/atom = 199.252 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) = 7.149 | 7.149 | 7.149 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 -9625.7878 -9625.7878 38.473065 133.62365 6.0418165 -1827.7249 -1827.7249 79.91723 -5853.8134 290.72138 2.2392327 847.5875 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12652 ave 12652 max 12652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289314 ave 289314 max 289314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578628 ave 578628 max 578628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578628 Ave neighs/atom = 199.252 Neighbor list builds = 0 Dangerous builds = 0 2904 -9503.17041258773 eV 2.23923274334799 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00