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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -51.1182 0) to (12.7785 51.1182 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11141 5.11141 4.04093 Created 162 atoms create_atoms CPU = 0.000200033 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11141 5.11141 4.04093 Created 162 atoms create_atoms CPU = 7.20024e-05 secs 162 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 21 1 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 318 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1226.3652 0 -1226.3652 9340.0609 212 0 -1238.3506 0 -1238.3506 1055.1236 Loop time of 1.03523 on 1 procs for 212 steps with 318 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1226.36524942 -1238.35058256 -1238.35058256 Force two-norm initial, final = 21.9165 7.90752e-06 Force max component initial, final = 5.57468 1.05482e-06 Final line search alpha, max atom move = 1 1.05482e-06 Iterations, force evaluations = 212 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 97.95 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.21 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005034 | | | 0.49 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5604 ave 5604 max 5604 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: 77988 ave 77988 max 77988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77988 Ave neighs/atom = 245.245 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -1238.3506 0 -1238.3506 1055.1236 5279.1884 1212 0 -1238.3509 0 -1238.3509 977.77669 5279.6638 Loop time of 4.4187 on 1 procs for 1000 steps with 318 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1238.35058256 -1238.35085135 -1238.35085135 Force two-norm initial, final = 1.02866 1.40569e-07 Force max component initial, final = 0.935088 1.01384e-07 Final line search alpha, max atom move = 1 1.01384e-07 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2048 | 4.2048 | 4.2048 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 1.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1582 | | | 3.58 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5484 ave 5484 max 5484 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: 78264 ave 78264 max 78264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78264 Ave neighs/atom = 246.113 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 3 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1238.3509 0 -1238.3509 977.77669 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496 ave 5496 max 5496 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: 78264 ave 78264 max 78264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78264 Ave neighs/atom = 246.113 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) = 4.642 | 4.642 | 4.642 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 -1238.3509 -1238.3509 12.774283 102.23633 4.0426343 977.77669 977.77669 -3.0755924e-05 2933.3301 -2.9247854e-05 2.5967749 208.81221 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496 ave 5496 max 5496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39132 ave 39132 max 39132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78264 ave 78264 max 78264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78264 Ave neighs/atom = 246.113 Neighbor list builds = 0 Dangerous builds = 0 318 -1238.35085135 eV 2.59677489937128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05