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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -53.3626 0) to (43.5674 53.3626 8.83204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37132 5.11661 5.88802 Created 1756 atoms create_atoms CPU = 0.000687122 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37132 5.11661 5.88802 Created 1756 atoms create_atoms CPU = 0.000576973 secs 1756 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 28 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 7.393 | 7.393 | 7.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14119.802 0 -14119.802 60912.808 1589 0 -14626.844 0 -14626.844 -11271.209 Loop time of 36.2063 on 1 procs for 1589 steps with 3456 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 = -14119.8015983 -14626.8314997 -14626.8442801 Force two-norm initial, final = 668.196 0.589807 Force max component initial, final = 82.2892 0.213906 Final line search alpha, max atom move = 0.249437 0.0533562 Iterations, force evaluations = 1589 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.772 | 34.772 | 34.772 | 0.0 | 96.04 Neigh | 0.99274 | 0.99274 | 0.99274 | 0.0 | 2.74 Comm | 0.22236 | 0.22236 | 0.22236 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2195 | | | 0.61 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11209 ave 11209 max 11209 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: 558038 ave 558038 max 558038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558038 Ave neighs/atom = 161.469 Neighbor list builds = 65 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 : 1589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.394 | 7.394 | 7.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1589 0 -14626.844 0 -14626.844 -11271.209 41066.629 1617 0 -14652.478 0 -14652.478 7594.7938 40694.333 Loop time of 0.346234 on 1 procs for 28 steps with 3456 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14626.8442801 -14652.4683529 -14652.4778549 Force two-norm initial, final = 1689.16 5.22048 Force max component initial, final = 1636.81 0.923495 Final line search alpha, max atom move = 4.26233e-05 3.93624e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33501 | 0.33501 | 0.33501 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009222 | | | 2.66 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11217 ave 11217 max 11217 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: 558088 ave 558088 max 558088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558088 Ave neighs/atom = 161.484 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 7.151 | 7.151 | 7.151 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14652.478 0 -14652.478 7594.7938 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11374 ave 11374 max 11374 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: 570926 ave 570926 max 570926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570926 Ave neighs/atom = 165.198 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) = 7.151 | 7.151 | 7.151 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 -14652.478 -14652.478 44.33491 106.72511 8.6004564 7594.7938 7594.7938 -36.999426 22810.297 11.084106 2.2960558 8411.3778 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11374 ave 11374 max 11374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 285463 ave 285463 max 285463 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570926 ave 570926 max 570926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570926 Ave neighs/atom = 165.198 Neighbor list builds = 0 Dangerous builds = 0 3456 -14652.4778549017 eV 2.29605583446877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36