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 = 4.05 4.05 4.05 Created orthogonal box = (0 -47.9243 0) to (58.6901 47.9243 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1689 atoms create_atoms CPU = 0.000756025 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70744 6.16117 6.61362 Created 1689 atoms create_atoms CPU = 0.000642061 secs 1689 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3312 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.995 | 6.995 | 6.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11080.659 0 -11080.659 -3532.1605 33 0 -11095.615 0 -11095.615 -7037.2955 Loop time of 0.590473 on 1 procs for 33 steps with 3312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11080.6591019 -11095.6047154 -11095.6148424 Force two-norm initial, final = 9.49092 0.229886 Force max component initial, final = 1.85787 0.0161361 Final line search alpha, max atom move = 1 0.0161361 Iterations, force evaluations = 33 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57181 | 0.57181 | 0.57181 | 0.0 | 96.84 Neigh | 0.011392 | 0.011392 | 0.011392 | 0.0 | 1.93 Comm | 0.0034227 | 0.0034227 | 0.0034227 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003844 | | | 0.65 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10551 ave 10551 max 10551 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: 573654 ave 573654 max 573654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573654 Ave neighs/atom = 173.205 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.995 | 6.995 | 6.995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -11095.615 0 -11095.615 -7037.2955 55806.015 38 0 -11096.411 0 -11096.411 -1366.8593 55401.615 Loop time of 0.092732 on 1 procs for 5 steps with 3312 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11095.6148424 -11096.4038191 -11096.4113364 Force two-norm initial, final = 308.067 12.6007 Force max component initial, final = 242.68 12.5124 Final line search alpha, max atom move = 4.25972e-05 0.000532993 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090339 | 0.090339 | 0.090339 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001971 | | | 2.13 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 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: 574550 ave 574550 max 574550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574550 Ave neighs/atom = 173.475 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.133 | 7.133 | 7.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11096.411 0 -11096.411 -1366.8593 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 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: 574924 ave 574924 max 574924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574924 Ave neighs/atom = 173.588 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) = 7.133 | 7.133 | 7.133 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 -11096.411 -11096.411 58.535757 95.848589 9.8745078 -1366.8593 -1366.8593 360.89851 -4503.6727 42.196178 2.6878977 1995.4303 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10545 ave 10545 max 10545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287462 ave 287462 max 287462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574924 ave 574924 max 574924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574924 Ave neighs/atom = 173.588 Neighbor list builds = 0 Dangerous builds = 0 3312 -11063.7252032881 eV 2.68789766463526 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00