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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -27.498 0) to (15.8745 27.498 4.46035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1775 3.85901 4.46035 Created 458 atoms create_atoms CPU = 0.000377893 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1775 3.85901 4.46035 Created 458 atoms create_atoms CPU = 0.000259161 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 19 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 898 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -167379.21 0 -167379.21 -4513900.9 393 0 -1.7902564e+09 0 -1.7902564e+09 2.6800395e+10 Loop time of 172.316 on 1 procs for 393 steps with 898 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = quadratic factors are zero Energy initial, next-to-last, final = -167379.21232 -1790256418.87 -1790256418.87 Force two-norm initial, final = 2918.56 5.46218e+07 Force max component initial, final = 579.333 1.22959e+07 Final line search alpha, max atom move = 7.22339e-24 8.88178e-17 Iterations, force evaluations = 393 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.17 | 172.17 | 172.17 | 0.0 | 99.92 Neigh | 0.095449 | 0.095449 | 0.095449 | 0.0 | 0.06 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01644 | | | 0.01 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5897 ave 5897 max 5897 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: 177428 ave 177428 max 177428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177428 Ave neighs/atom = 197.581 Neighbor list builds = 22 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 : 393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 393 0 -1.7902564e+09 0 -1.7902564e+09 2.6800395e+10 3894.0306 409 0 -1.7920242e+09 0 -1.7920242e+09 3.0186015e+09 3969.629 Loop time of 9.49789 on 1 procs for 16 steps with 898 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1790256418.87 -1792024136.79 -1792024157.11 Force two-norm initial, final = 6.99861e+07 4.65206e+07 Force max component initial, final = 3.57167e+07 1.30013e+07 Final line search alpha, max atom move = 9.38901e-15 1.22069e-07 Iterations, force evaluations = 16 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.492 | 9.492 | 9.492 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004531 | | | 0.05 Nlocal: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5909 ave 5909 max 5909 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: 177376 ave 177376 max 177376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177376 Ave neighs/atom = 197.523 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.7920242e+09 0 -1.7920242e+09 3.0186015e+09 Loop time of 9.53674e-07 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 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: 168268 ave 168268 max 168268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168268 Ave neighs/atom = 187.381 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) = 5.145 | 5.145 | 5.145 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 -1.7920242e+09 -1.7920242e+09 15.980421 54.995992 4.5167981 3.0186015e+09 3.0186015e+09 1.0765162e+09 2.6654516e+09 5.3138367e+09 1.0000028e-10 994.19923 Loop time of 2.14577e-06 on 1 procs for 0 steps with 898 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: 898 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84134 ave 84134 max 84134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168268 ave 168268 max 168268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168268 Ave neighs/atom = 187.381 Neighbor list builds = 0 Dangerous builds = 0 898 -1792024177.49364 eV 1.00000276616525e-10 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:02