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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -43.2905 0) to (53.0153 43.2905 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1686 atoms create_atoms CPU = 0.000622988 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.05889 5.56545 5.97415 Created 1686 atoms create_atoms CPU = 0.00063014 secs 1686 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 = 15 24 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 37 atoms, new total = 3335 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 = 15 24 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) = 6.531 | 6.531 | 6.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12829.36 0 -12829.36 6019.9274 872 0 -13121.806 0 -13121.806 -67559.721 Loop time of 16.8169 on 1 procs for 872 steps with 3335 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12829.3595252 -13121.7946734 -13121.805562 Force two-norm initial, final = 65.0123 0.483859 Force max component initial, final = 6.51713 0.210402 Final line search alpha, max atom move = 0.781688 0.164468 Iterations, force evaluations = 872 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 97.39 Neigh | 0.22233 | 0.22233 | 0.22233 | 0.0 | 1.32 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1125 | | | 0.67 Nlocal: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9766 ave 9766 max 9766 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: 457472 ave 457472 max 457472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457472 Ave neighs/atom = 137.173 Neighbor list builds = 15 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 : 872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 872 0 -13121.806 0 -13121.806 -67559.721 41133.043 917 0 -13168.519 0 -13168.519 -31355.742 40216.628 Loop time of 0.554083 on 1 procs for 45 steps with 3335 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13121.805562 -13168.5104237 -13168.5185215 Force two-norm initial, final = 2307.32 58.3047 Force max component initial, final = 2302.13 48.5967 Final line search alpha, max atom move = 0.000116088 0.00564148 Iterations, force evaluations = 45 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50682 | 0.50682 | 0.50682 | 0.0 | 91.47 Neigh | 0.029179 | 0.029179 | 0.029179 | 0.0 | 5.27 Comm | 0.0033832 | 0.0033832 | 0.0033832 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0147 | | | 2.65 Nlocal: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9748 ave 9748 max 9748 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: 464650 ave 464650 max 464650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464650 Ave neighs/atom = 139.325 Neighbor list builds = 2 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 = 14 24 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) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13168.519 0 -13168.519 -31355.742 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3335 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: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9738 ave 9738 max 9738 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: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 139.247 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) = 6.67 | 6.67 | 6.67 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 -13168.519 -13168.519 50.883985 86.580947 9.1285587 -31355.742 -31355.742 -1858.1954 -90909.008 -1300.0222 2.1560664 4704.2051 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3335 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: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9738 ave 9738 max 9738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232195 ave 232195 max 232195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 139.247 Neighbor list builds = 0 Dangerous builds = 0 3335 -13168.5185215257 eV 2.15606641759888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17