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 -69.1591 0) to (39.9269 69.1591 6.26104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89086 5.29058 6.26104 Created 1466 atoms create_atoms CPU = 0.000784159 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89086 5.29058 6.26104 Created 1466 atoms create_atoms CPU = 0.000658035 secs 1466 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 = 8 26 2 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 28 atoms, new total = 2904 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 = 8 26 2 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) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10224.958 0 -10224.958 -235.66513 29 0 -10253.059 0 -10253.059 -8574.1568 Loop time of 1.81802 on 1 procs for 29 steps with 2904 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10224.9580097 -10253.0492568 -10253.0586119 Force two-norm initial, final = 28.4287 0.272422 Force max component initial, final = 4.78761 0.033074 Final line search alpha, max atom move = 1 0.033074 Iterations, force evaluations = 29 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7777 | 1.7777 | 1.7777 | 0.0 | 97.78 Neigh | 0.030387 | 0.030387 | 0.030387 | 0.0 | 1.67 Comm | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00353 | | | 0.19 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19679 ave 19679 max 19679 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: 1.33086e+06 ave 1.33086e+06 max 1.33086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330860 Ave neighs/atom = 458.285 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.12 | 14.12 | 14.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -10253.059 0 -10253.059 -8574.1568 34577.323 32 0 -10253.351 0 -10253.351 -2925.3151 34430.867 Loop time of 0.14087 on 1 procs for 3 steps with 2904 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10253.0586119 -10253.3423055 -10253.351336 Force two-norm initial, final = 194.4 8.96047 Force max component initial, final = 150.703 8.46558 Final line search alpha, max atom move = 3.27019e-05 0.000276841 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13919 | 0.13919 | 0.13919 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00122 | | | 0.87 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19723 ave 19723 max 19723 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: 1.33198e+06 ave 1.33198e+06 max 1.33198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1331984 Ave neighs/atom = 458.672 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 = 8 26 2 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) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10253.351 0 -10253.351 -2925.3151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19783 ave 19783 max 19783 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: 1.33308e+06 ave 1.33308e+06 max 1.33308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333084 Ave neighs/atom = 459.051 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) = 13.64 | 13.64 | 13.64 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 -10253.351 -10253.351 39.825975 138.31813 6.2503227 -2925.3151 -2925.3151 -135.61709 -9033.584 393.2557 2.2794273 781.20104 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19783 ave 19783 max 19783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 666542 ave 666542 max 666542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33308e+06 ave 1.33308e+06 max 1.33308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1333084 Ave neighs/atom = 459.051 Neighbor list builds = 0 Dangerous builds = 0 2904 -10253.3513359737 eV 2.2794272755156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02