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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -69.5122 0) to (69.5081 69.5122 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75239 5.75239 4.08165 Created 1162 atoms create_atoms CPU = 0.000300884 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75239 5.75239 4.08165 Created 1162 atoms create_atoms CPU = 0.00022006 secs 1162 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 12 23 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2292 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 12.42 | 12.42 | 12.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8176.7614 0 -8176.7614 -2482.5107 240 0 -8194.9432 0 -8194.9432 -8624.0294 Loop time of 12.3705 on 1 procs for 240 steps with 2292 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8176.76139028 -8194.94322284 -8194.94322284 Force two-norm initial, final = 8.56689 2.03562e-05 Force max component initial, final = 1.73144 2.80935e-06 Final line search alpha, max atom move = 1 2.80935e-06 Iterations, force evaluations = 240 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.22 | 12.22 | 12.22 | 0.0 | 98.79 Neigh | 0.063918 | 0.063918 | 0.063918 | 0.0 | 0.52 Comm | 0.060683 | 0.060683 | 0.060683 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02549 | | | 0.21 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23097 ave 23097 max 23097 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: 975204 ave 975204 max 975204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975204 Ave neighs/atom = 425.482 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 : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.42 | 12.42 | 12.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240 0 -8194.9432 0 -8194.9432 -8624.0294 39442.311 1240 0 -8195.6016 0 -8195.6016 -2056.7871 39163.24 Loop time of 54.6131 on 1 procs for 1000 steps with 2292 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 = -8194.94322284 -8195.60164775 -8195.60164775 Force two-norm initial, final = 254.244 0.00849998 Force max component initial, final = 192.315 0.00616541 Final line search alpha, max atom move = 0.193539 0.00119325 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.631 | 53.631 | 53.631 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23745 | 0.23745 | 0.23745 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.745 | | | 1.36 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23118 ave 23118 max 23118 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: 975600 ave 975600 max 975600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975600 Ave neighs/atom = 425.654 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8195.6016 0 -8195.6016 -2056.7871 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23118 ave 23118 max 23118 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: 977024 ave 977024 max 977024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977024 Ave neighs/atom = 426.276 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) = 11.94 | 11.94 | 11.94 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 -8195.6016 -8195.6016 69.365718 139.02432 4.0610931 -2056.7871 -2056.7871 0.25171149 -6170.6859 0.072848591 2.582805 366.00704 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23118 ave 23118 max 23118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488512 ave 488512 max 488512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977024 ave 977024 max 977024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977024 Ave neighs/atom = 426.276 Neighbor list builds = 0 Dangerous builds = 0 2292 -8195.60164775465 eV 2.58280497929623 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:07