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 -73.3536 0) to (42.3486 73.3536 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68862 5.8388 6.33647 Created 1610 atoms create_atoms CPU = 0.000691175 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68862 5.8388 6.33647 Created 1610 atoms create_atoms CPU = 0.000576973 secs 1610 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 = 12 41 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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 = 12 41 2 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) = 6.637 | 6.637 | 6.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12691.948 0 -12691.948 -2181.4857 623 0 -12868.456 0 -12868.456 -59275.695 Loop time of 11.9544 on 1 procs for 623 steps with 3188 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 = -12691.947854 -12868.4446877 -12868.4560491 Force two-norm initial, final = 22.313 0.401516 Force max component initial, final = 4.98372 0.100019 Final line search alpha, max atom move = 0.908486 0.0908659 Iterations, force evaluations = 623 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 97.41 Neigh | 0.12156 | 0.12156 | 0.12156 | 0.0 | 1.02 Comm | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07916 | | | 0.66 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12444 ave 12444 max 12444 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: 431078 ave 431078 max 431078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431078 Ave neighs/atom = 135.219 Neighbor list builds = 10 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 : 623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 623 0 -12868.456 0 -12868.456 -59275.695 39367.582 660 0 -12904.511 0 -12904.511 -9393.7766 37887.469 Loop time of 0.379883 on 1 procs for 37 steps with 3188 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 = -12868.4560491 -12904.504322 -12904.5106233 Force two-norm initial, final = 2113.61 21.1955 Force max component initial, final = 1898.34 19.7634 Final line search alpha, max atom move = 0.000384551 0.00760001 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35269 | 0.35269 | 0.35269 | 0.0 | 92.84 Neigh | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.36 Comm | 0.0031095 | 0.0031095 | 0.0031095 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01132 | | | 2.98 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12628 ave 12628 max 12628 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: 447922 ave 447922 max 447922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447922 Ave neighs/atom = 140.503 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 = 12 41 2 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) = 6.788 | 6.788 | 6.788 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12904.511 0 -12904.511 -9393.7766 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12591 ave 12591 max 12591 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: 449260 ave 449260 max 449260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449260 Ave neighs/atom = 140.922 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) = 6.788 | 6.788 | 6.788 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 -12904.511 -12904.511 40.803462 146.70729 6.3291719 -9393.7766 -9393.7766 805.25408 -28904.145 -82.439229 2.2019501 7022.1993 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12591 ave 12591 max 12591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224630 ave 224630 max 224630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449260 ave 449260 max 449260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449260 Ave neighs/atom = 140.922 Neighbor list builds = 0 Dangerous builds = 0 3188 -12904.5106233247 eV 2.20195011980516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12