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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -43.1171 0) to (30.4864 43.1171 4.03802) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81364 4.91654 4.03802 Created 458 atoms create_atoms CPU = 0.000469923 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81364 4.91654 4.03802 Created 458 atoms create_atoms CPU = 0.000306845 secs 458 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 908 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.407 | 5.407 | 5.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3569.9645 0 -3569.9645 21443.687 17 0 -3624.3015 0 -3624.3015 1590.6819 Loop time of 0.159929 on 1 procs for 17 steps with 908 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 = -3569.96447379 -3624.29904998 -3624.30151105 Force two-norm initial, final = 138.512 0.179706 Force max component initial, final = 44.3856 0.0391386 Final line search alpha, max atom move = 0.718429 0.0281183 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15415 | 0.15415 | 0.15415 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005024 | 0.005024 | 0.005024 | 0.0 | 3.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007551 | | | 0.47 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8396 ave 8396 max 8396 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: 205384 ave 205384 max 205384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205384 Ave neighs/atom = 226.194 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -3624.3015 0 -3624.3015 1590.6819 10615.845 18 0 -3624.303 0 -3624.303 1891.5873 10614.017 Loop time of 0.0125711 on 1 procs for 1 steps with 908 atoms 159.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3624.30151105 -3624.30151105 -3624.30303405 Force two-norm initial, final = 6.46804 1.63517 Force max component initial, final = 5.59906 1.4068 Final line search alpha, max atom move = 0.000178602 0.000251256 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012185 | 0.012185 | 0.012185 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000257 | | | 2.04 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8381 ave 8381 max 8381 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: 204556 ave 204556 max 204556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204556 Ave neighs/atom = 225.282 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 8 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3624.303 0 -3624.303 1891.5873 Loop time of 1.90735e-06 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8381 ave 8381 max 8381 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: 204580 ave 204580 max 204580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204580 Ave neighs/atom = 225.308 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) = 5.545 | 5.545 | 5.545 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 -3624.303 -3624.303 30.493567 86.23426 4.0363769 1891.5873 1891.5873 212.40475 5339.6044 122.75272 2.2352327 529.79721 Loop time of 1.19209e-06 on 1 procs for 0 steps with 908 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 | | 1.192e-06 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8381 ave 8381 max 8381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102290 ave 102290 max 102290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204580 ave 204580 max 204580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204580 Ave neighs/atom = 225.308 Neighbor list builds = 0 Dangerous builds = 0 908 -3624.30303405088 eV 2.23523270039899 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00