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 -49.827 0) to (49.8229 49.827 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6845 5.6845 4.08165 Created 598 atoms create_atoms CPU = 0.000215054 secs 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6845 5.6845 4.08165 Created 598 atoms create_atoms CPU = 0.000137091 secs 598 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 = 9 17 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 24 atoms, new total = 1172 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 = 9 17 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) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4174.3228 0 -4174.3228 -3150.5998 235 0 -4186.0508 0 -4186.0508 -10252.261 Loop time of 6.31498 on 1 procs for 235 steps with 1172 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 = -4174.3227814 -4186.05076652 -4186.05076652 Force two-norm initial, final = 8.16466 8.33576e-07 Force max component initial, final = 1.63967 1.58493e-07 Final line search alpha, max atom move = 1 1.58493e-07 Iterations, force evaluations = 235 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2511 | 6.2511 | 6.2511 | 0.0 | 98.99 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 0.25 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0137 | | | 0.22 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13955 ave 13955 max 13955 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: 496908 ave 496908 max 496908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496908 Ave neighs/atom = 423.983 Neighbor list builds = 2 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.672 | 6.672 | 6.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -4186.0508 0 -4186.0508 -10252.261 20265.658 1235 0 -4186.5887 0 -4186.5887 -2046.5013 20083.37 Loop time of 28.2443 on 1 procs for 1000 steps with 1172 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 = -4186.05076652 -4186.58869081 -4186.58869085 Force two-norm initial, final = 163.333 0.0354258 Force max component initial, final = 123.5 0.0350319 Final line search alpha, max atom move = 0.123663 0.00433214 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.675 | 27.675 | 27.675 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14142 | 0.14142 | 0.14142 | 0.0 | 0.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4276 | | | 1.51 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13976 ave 13976 max 13976 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: 497280 ave 497280 max 497280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497280 Ave neighs/atom = 424.3 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 = 9 17 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) = 6.81 | 6.81 | 6.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4186.5887 0 -4186.5887 -2046.5013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 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: 498096 ave 498096 max 498096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498096 Ave neighs/atom = 424.997 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) = 6.81 | 6.81 | 6.81 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 -4186.5887 -4186.5887 49.689477 99.654059 4.0558059 -2046.5013 -2046.5013 2.7872284 -6142.2662 -0.0249889 2.5453242 619.46106 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249048 ave 249048 max 249048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498096 ave 498096 max 498096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498096 Ave neighs/atom = 424.997 Neighbor list builds = 0 Dangerous builds = 0 1172 -4186.58869085302 eV 2.54532421764979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34