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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -50.2979 0) to (13.6884 50.2979 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86644 5.58825 5.97409 Created 507 atoms create_atoms CPU = 0.000262022 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86644 5.58825 5.97409 Created 507 atoms create_atoms CPU = 0.000151873 secs 507 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.005 | 5.005 | 5.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3935.8583 0 -3935.8583 -2716.1923 717 0 -3994.108 0 -3994.108 -67870.968 Loop time of 4.78342 on 1 procs for 717 steps with 992 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3935.85828547 -3994.10408154 -3994.10800974 Force two-norm initial, final = 11.7309 0.189435 Force max component initial, final = 3.12292 0.0321946 Final line search alpha, max atom move = 1 0.0321946 Iterations, force evaluations = 717 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6505 | 4.6505 | 4.6505 | 0.0 | 97.22 Neigh | 0.049258 | 0.049258 | 0.049258 | 0.0 | 1.03 Comm | 0.047323 | 0.047323 | 0.047323 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03636 | | | 0.76 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155 ave 5155 max 5155 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: 134634 ave 134634 max 134634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134634 Ave neighs/atom = 135.72 Neighbor list builds = 13 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 : 717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 717 0 -3994.108 0 -3994.108 -67870.968 12339.391 799 0 -4030.3425 0 -4030.3425 -9084.9255 11815.214 Loop time of 0.289028 on 1 procs for 82 steps with 992 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3994.10800974 -4030.33894229 -4030.34249373 Force two-norm initial, final = 1036.31 3.46533 Force max component initial, final = 1034.66 1.71438 Final line search alpha, max atom move = 0.000102606 0.000175905 Iterations, force evaluations = 82 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27599 | 0.27599 | 0.27599 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026269 | 0.0026269 | 0.0026269 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01041 | | | 3.60 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148 ave 5148 max 5148 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: 134670 ave 134670 max 134670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134670 Ave neighs/atom = 135.756 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4030.3425 0 -4030.3425 -9084.9255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271 ave 5271 max 5271 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: 140964 ave 140964 max 140964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140964 Ave neighs/atom = 142.101 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) = 5.145 | 5.145 | 5.145 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 -4030.3425 -4030.3425 12.767022 100.59576 9.199671 -9084.9255 -9084.9255 216.82736 -27375.825 -95.779269 2.3363548 2698.5341 Loop time of 1.90735e-06 on 1 procs for 0 steps with 992 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5271 ave 5271 max 5271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70482 ave 70482 max 70482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140964 ave 140964 max 140964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140964 Ave neighs/atom = 142.101 Neighbor list builds = 0 Dangerous builds = 0 992 -4030.34249372826 eV 2.33635481387497 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05