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 = 3.52 3.52 3.52 Created orthogonal box = (0 -42.5358 0) to (52.0912 42.5358 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1754 atoms create_atoms CPU = 0.000674963 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99505 5.24371 5.74814 Created 1754 atoms create_atoms CPU = 0.000565052 secs 1754 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 3456 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15237.18 0 -15237.18 3258.2291 57 0 -15321.076 0 -15321.076 -15220.697 Loop time of 0.788321 on 1 procs for 57 steps with 3456 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15237.1798645 -15321.0620859 -15321.0764846 Force two-norm initial, final = 77.9836 0.495635 Force max component initial, final = 12.4848 0.108592 Final line search alpha, max atom move = 1 0.108592 Iterations, force evaluations = 57 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76433 | 0.76433 | 0.76433 | 0.0 | 96.96 Neigh | 0.0097189 | 0.0097189 | 0.0097189 | 0.0 | 1.23 Comm | 0.0064938 | 0.0064938 | 0.0064938 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00778 | | | 0.99 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9547 ave 9547 max 9547 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: 454480 ave 454480 max 454480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454480 Ave neighs/atom = 131.505 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.538 | 6.538 | 6.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -15321.076 0 -15321.076 -15220.697 38209.204 63 0 -15322.596 0 -15322.596 -1616.5642 37913.961 Loop time of 0.0737431 on 1 procs for 6 steps with 3456 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15321.0764846 -15322.5922263 -15322.5962573 Force two-norm initial, final = 531.942 0.79176 Force max component initial, final = 425.204 0.165166 Final line search alpha, max atom move = 5.1721e-05 8.54255e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070801 | 0.070801 | 0.070801 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002423 | | | 3.29 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9560 ave 9560 max 9560 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: 455212 ave 455212 max 455212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455212 Ave neighs/atom = 131.716 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.676 | 6.676 | 6.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15322.596 0 -15322.596 -1616.5642 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9592 ave 9592 max 9592 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: 455660 ave 455660 max 455660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455660 Ave neighs/atom = 131.846 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) = 6.676 | 6.676 | 6.676 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 -15322.596 -15322.596 51.822681 85.07168 8.5999172 -1616.5642 -1616.5642 2.9321198 -4850.7313 -1.8933198 2.2509577 1615.3471 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9592 ave 9592 max 9592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227830 ave 227830 max 227830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455660 ave 455660 max 455660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455660 Ave neighs/atom = 131.846 Neighbor list builds = 0 Dangerous builds = 0 3456 -15322.5962572658 eV 2.25095770826978 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01