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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -44.2078 0) to (54.1389 44.2078 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1753 atoms create_atoms CPU = 0.000691175 secs 1753 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1914 5.44983 5.97408 Created 1753 atoms create_atoms CPU = 0.000591993 secs 1753 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 25 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 50 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 15 25 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) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13677.864 0 -13677.864 1324.7402 438 0 -13910.944 0 -13910.944 -53857.193 Loop time of 8.81509 on 1 procs for 438 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13677.8642769 -13910.9313621 -13910.9444567 Force two-norm initial, final = 57.801 0.386316 Force max component initial, final = 9.38476 0.0754356 Final line search alpha, max atom move = 1 0.0754356 Iterations, force evaluations = 438 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5875 | 8.5875 | 8.5875 | 0.0 | 97.42 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 1.29 Comm | 0.053422 | 0.053422 | 0.053422 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06062 | | | 0.69 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9997 ave 9997 max 9997 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: 472580 ave 472580 max 472580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472580 Ave neighs/atom = 136.742 Neighbor list builds = 8 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 : 438 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 438 0 -13910.944 0 -13910.944 -53857.193 42894.447 463 0 -13930.537 0 -13930.537 -17124.341 41698.863 Loop time of 0.251303 on 1 procs for 25 steps with 3456 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13910.9444567 -13930.5357051 -13930.5370561 Force two-norm initial, final = 1694.1 7.67893 Force max component initial, final = 1501.95 4.48686 Final line search alpha, max atom move = 0.000134697 0.000604365 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23185 | 0.23185 | 0.23185 | 0.0 | 92.26 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 4.43 Comm | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006762 | | | 2.69 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113 ave 10113 max 10113 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: 482842 ave 482842 max 482842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482842 Ave neighs/atom = 139.711 Neighbor list builds = 1 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 = 15 25 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) = 6.673 | 6.673 | 6.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13930.537 0 -13930.537 -17124.341 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: 10090 ave 10090 max 10090 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: 484140 ave 484140 max 484140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484140 Ave neighs/atom = 140.087 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) = 6.673 | 6.673 | 6.673 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 -13930.537 -13930.537 52.840365 88.415697 8.9254276 -17124.341 -17124.341 168.26172 -51694.785 153.49897 2.3240554 6754.0999 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: 10090 ave 10090 max 10090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242070 ave 242070 max 242070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484140 ave 484140 max 484140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484140 Ave neighs/atom = 140.087 Neighbor list builds = 0 Dangerous builds = 0 3456 -13930.5370561001 eV 2.32405543505394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09