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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -29.1214 0) to (25.2174 29.1214 4.94555) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52621 4.47978 4.94555 Created 316 atoms create_atoms CPU = 0.000133991 secs 316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52621 4.47978 4.94555 Created 318 atoms create_atoms CPU = 0.000103951 secs 318 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 624 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2421.2588 0 -2421.2588 43489.239 45 0 -2486.4413 0 -2486.4413 5022.1851 Loop time of 0.142409 on 1 procs for 45 steps with 624 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2421.25879561 -2486.43904728 -2486.44127742 Force two-norm initial, final = 118.732 0.159868 Force max component initial, final = 25.4736 0.0225974 Final line search alpha, max atom move = 1 0.0225974 Iterations, force evaluations = 45 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13921 | 0.13921 | 0.13921 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001283 | | | 0.90 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 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: 85032 ave 85032 max 85032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85032 Ave neighs/atom = 136.269 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2486.4413 0 -2486.4413 5022.1851 7263.7039 47 0 -2486.449 0 -2486.449 3355.6648 7270.5839 Loop time of 0.00794816 on 1 procs for 2 steps with 624 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 = -2486.44127742 -2486.44843759 -2486.4489942 Force two-norm initial, final = 15.4858 0.161824 Force max component initial, final = 15.1192 0.0232081 Final line search alpha, max atom move = 0.000309315 7.17863e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00756 | 0.00756 | 0.00756 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002954 | | | 3.72 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 85728 ave 85728 max 85728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85728 Ave neighs/atom = 137.385 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2486.449 0 -2486.449 3355.6648 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 85704 ave 85704 max 85704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85704 Ave neighs/atom = 137.346 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) = 4.657 | 4.657 | 4.657 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 -2486.449 -2486.449 25.215033 58.242888 4.9507027 3355.6648 3355.6648 0.62243248 10066.66 -0.28814367 2.2606425 520.30308 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 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: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42852 ave 42852 max 42852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85704 ave 85704 max 85704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85704 Ave neighs/atom = 137.346 Neighbor list builds = 0 Dangerous builds = 0 624 -2486.44899419532 eV 2.26064248005519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00