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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -38.4296 0) to (38.426 38.4296 3.61481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1008 5.1008 3.61481 Created 454 atoms create_atoms CPU = 0.000244141 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1008 5.1008 3.61481 Created 454 atoms create_atoms CPU = 0.000145912 secs 454 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 14 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 902 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3139.5739 0 -3139.5739 19643.026 86 0 -3185.4482 0 -3185.4482 -1685.133 Loop time of 1.68534 on 1 procs for 86 steps with 902 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 = -3139.57393295 -3185.44552154 -3185.44816547 Force two-norm initial, final = 31.5133 0.142375 Force max component initial, final = 7.51989 0.025051 Final line search alpha, max atom move = 1 0.025051 Iterations, force evaluations = 86 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6412 | 1.6412 | 1.6412 | 0.0 | 97.38 Neigh | 0.028915 | 0.028915 | 0.028915 | 0.0 | 1.72 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003789 | | | 0.22 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12821 ave 12821 max 12821 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: 420792 ave 420792 max 420792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420792 Ave neighs/atom = 466.51 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.239 | 6.239 | 6.239 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -3185.4482 0 -3185.4482 -1685.133 10675.959 89 0 -3185.4684 0 -3185.4684 -405.61116 10665.753 Loop time of 0.0687559 on 1 procs for 3 steps with 902 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3185.44816547 -3185.46791006 -3185.46843112 Force two-norm initial, final = 19.8978 2.25778 Force max component initial, final = 19.885 2.11169 Final line search alpha, max atom move = 0.000349585 0.000738216 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067384 | 0.067384 | 0.067384 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009823 | | | 1.43 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 419520 ave 419520 max 419520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419520 Ave neighs/atom = 465.1 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.377 | 6.377 | 6.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3185.4684 0 -3185.4684 -405.61116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12840 ave 12840 max 12840 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: 420260 ave 420260 max 420260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420260 Ave neighs/atom = 465.92 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) = 6.377 | 6.377 | 6.377 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 -3185.4684 -3185.4684 38.347721 76.859213 3.6187287 -405.61116 -405.61116 117.72228 -1652.1115 317.55574 2.2793448 138.1795 Loop time of 2.14577e-06 on 1 procs for 0 steps with 902 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: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12840 ave 12840 max 12840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210130 ave 210130 max 210130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420260 ave 420260 max 420260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420260 Ave neighs/atom = 465.92 Neighbor list builds = 0 Dangerous builds = 0 902 -3185.46843112066 eV 2.27934480891447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01