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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -53.5979 0) to (12.6322 53.5979 5.95486) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.01786 5.95486 5.95486 Created 218 atoms create_atoms CPU = 0.000259876 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.01786 5.95486 5.95486 Created 218 atoms create_atoms CPU = 0.000141859 secs 218 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 432 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1590.0766 0 -1590.0766 12791.672 38 0 -1608.8106 0 -1608.8106 1632.9278 Loop time of 0.10599 on 1 procs for 38 steps with 432 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.07660139 -1608.80908092 -1608.81058841 Force two-norm initial, final = 31.8237 0.0748944 Force max component initial, final = 9.09728 0.021073 Final line search alpha, max atom move = 1 0.021073 Iterations, force evaluations = 38 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10149 | 0.10149 | 0.10149 | 0.0 | 95.75 Neigh | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 1.64 Comm | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 1.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008714 | | | 0.82 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 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: 74244 ave 74244 max 74244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74244 Ave neighs/atom = 171.861 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -1608.8106 0 -1608.8106 1632.9278 8063.5543 40 0 -1608.8197 0 -1608.8197 475.90547 8086.8033 Loop time of 0.00580692 on 1 procs for 2 steps with 432 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1608.81058841 -1608.81880786 -1608.81972062 Force two-norm initial, final = 9.01243 0.0792183 Force max component initial, final = 6.4851 0.0229151 Final line search alpha, max atom move = 0.000488281 1.1189e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0054932 | 0.0054932 | 0.0054932 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002277 | | | 3.92 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787 ave 4787 max 4787 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: 74416 ave 74416 max 74416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74416 Ave neighs/atom = 172.259 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1608.8197 0 -1608.8197 475.90547 Loop time of 9.53674e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787 ave 4787 max 4787 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: 74280 ave 74280 max 74280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74280 Ave neighs/atom = 171.944 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) = 4.658 | 4.658 | 4.658 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 -1608.8197 -1608.8197 12.650708 107.19582 5.9632662 475.90547 475.90547 0.38594656 1431.8769 -4.5464124 2.7543915 367.66784 Loop time of 9.53674e-07 on 1 procs for 0 steps with 432 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: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4787 ave 4787 max 4787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37140 ave 37140 max 37140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74280 ave 74280 max 74280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74280 Ave neighs/atom = 171.944 Neighbor list builds = 0 Dangerous builds = 0 432 -1567.32647485981 eV 2.75439150490968 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00