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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -80.1902 0) to (49.1038 80.1902 9.92046) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67867 5.72758 6.61364 Created 2358 atoms create_atoms CPU = 0.000957966 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67867 5.72758 6.61364 Created 2358 atoms create_atoms CPU = 0.000822067 secs 2358 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 13 43 3 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 13 43 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15762.021 0 -15762.021 79.435663 23 0 -15788.803 0 -15788.803 -2873.8392 Loop time of 0.447117 on 1 procs for 23 steps with 4668 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15762.020637 -15788.7902974 -15788.8030215 Force two-norm initial, final = 35.6732 0.281875 Force max component initial, final = 7.14957 0.0331788 Final line search alpha, max atom move = 1 0.0331788 Iterations, force evaluations = 23 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43988 | 0.43988 | 0.43988 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004014 | | | 0.90 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 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: 616140 ave 616140 max 616140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616140 Ave neighs/atom = 131.992 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.43 | 11.43 | 11.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -15788.803 0 -15788.803 -2873.8392 78126.364 26 0 -15789.021 0 -15789.021 -404.33043 77873.145 Loop time of 0.0684359 on 1 procs for 3 steps with 4668 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15788.8030215 -15789.0204586 -15789.0208538 Force two-norm initial, final = 189.433 0.28208 Force max component initial, final = 133.983 0.0709523 Final line search alpha, max atom move = 0.000281087 1.99438e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065787 | 0.065787 | 0.065787 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002181 | | | 3.19 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 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: 532092 ave 532092 max 532092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532092 Ave neighs/atom = 113.987 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 13 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15789.021 0 -15789.021 -404.33043 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 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: 566304 ave 566304 max 566304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566304 Ave neighs/atom = 121.316 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) = 10.56 | 10.56 | 10.56 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 -15789.021 -15789.021 49.016922 160.38032 9.9058237 -404.33043 -404.33043 -1.1400575 -1210.3936 -1.4576328 2.5524998 2191.7703 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283152 ave 283152 max 283152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566304 ave 566304 max 566304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566304 Ave neighs/atom = 121.316 Neighbor list builds = 0 Dangerous builds = 0 4668 -15789.0208537567 eV 2.55249982725649 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00