LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -67.9123 0) to (67.9083 67.9123 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40447 5.40447 3.99461 Created 1157 atoms create_atoms CPU = 0.000295877 secs 1157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40447 5.40447 3.99461 Created 1157 atoms create_atoms CPU = 0.000192165 secs 1157 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 36 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2283 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7457.8154 0 -7457.8154 681.93237 168 0 -7480.3774 0 -7480.3774 -3269.9933 Loop time of 5.10662 on 1 procs for 168 steps with 2283 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7457.81537753 -7480.37741223 -7480.37741223 Force two-norm initial, final = 18.7178 0.00592376 Force max component initial, final = 3.28722 0.0013551 Final line search alpha, max atom move = 0.000244141 3.30836e-07 Iterations, force evaluations = 168 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0419 | 5.0419 | 5.0419 | 0.0 | 98.73 Neigh | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.47 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01582 | | | 0.31 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13232 ave 13232 max 13232 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: 299198 ave 299198 max 299198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299198 Ave neighs/atom = 131.055 Neighbor list builds = 3 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -7480.3774 0 -7480.3774 -3269.9933 36844.783 178 0 -7480.5218 0 -7480.5218 -1270.9965 36657.894 Loop time of 0.779775 on 1 procs for 10 steps with 2283 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7480.37741223 -7480.52181375 -7480.52181375 Force two-norm initial, final = 72.6479 0.337065 Force max component initial, final = 58.1492 0.323665 Final line search alpha, max atom move = 9.35538e-08 3.02801e-08 Iterations, force evaluations = 10 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7648 | 0.7648 | 0.7648 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003319 | 0.003319 | 0.003319 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01166 | | | 1.49 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 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: 299942 ave 299942 max 299942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299942 Ave neighs/atom = 131.381 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 6.192 | 6.192 | 6.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7480.5218 0 -7480.5218 -1270.9965 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2283 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: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 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: 300254 ave 300254 max 300254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300254 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.192 | 6.192 | 6.192 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 -7480.5218 -7480.5218 67.871217 135.82467 3.9765204 -1270.9965 -1270.9965 14.138434 -3830.0691 2.9410929 2.5310964 1080.3265 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2283 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 | | 1.192e-06 | | |100.00 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13237 ave 13237 max 13237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150127 ave 150127 max 150127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300254 ave 300254 max 300254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300254 Ave neighs/atom = 131.517 Neighbor list builds = 0 Dangerous builds = 0 2283 -7480.521813747 eV 2.53109637970738 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06