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 -72.4356 0) to (44.3553 72.4356 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12953 5.17371 5.97408 Created 2358 atoms create_atoms CPU = 0.000997066 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12953 5.17371 5.97408 Created 2358 atoms create_atoms CPU = 0.000895977 secs 2358 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 39 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 4680 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18618.252 0 -18618.252 1540.363 1307 0 -18932.434 0 -18932.434 -53490.24 Loop time of 38.2023 on 1 procs for 1307 steps with 4680 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 = -18618.2515077 -18932.4150931 -18932.4339141 Force two-norm initial, final = 53.7844 0.47131 Force max component initial, final = 7.43689 0.0437359 Final line search alpha, max atom move = 0.945105 0.041335 Iterations, force evaluations = 1307 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.398 | 37.398 | 37.398 | 0.0 | 97.89 Neigh | 0.35533 | 0.35533 | 0.35533 | 0.0 | 0.93 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2292 | | | 0.60 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13842 ave 13842 max 13842 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: 713332 ave 713332 max 713332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 713332 Ave neighs/atom = 152.421 Neighbor list builds = 18 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 : 1307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1307 0 -18932.434 0 -18932.434 -53490.24 57582.472 1358 0 -18997.094 0 -18997.094 -23947.826 56360.006 Loop time of 0.861677 on 1 procs for 51 steps with 4680 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18932.4339141 -18997.0814047 -18997.0939107 Force two-norm initial, final = 2638.05 9.29598 Force max component initial, final = 2626.06 7.7704 Final line search alpha, max atom move = 2.16244e-05 0.00016803 Iterations, force evaluations = 51 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80456 | 0.80456 | 0.80456 | 0.0 | 93.37 Neigh | 0.029683 | 0.029683 | 0.029683 | 0.0 | 3.44 Comm | 0.0049932 | 0.0049932 | 0.0049932 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02245 | | | 2.60 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 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: 723702 ave 723702 max 723702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723702 Ave neighs/atom = 154.637 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18997.094 0 -18997.094 -23947.826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13805 ave 13805 max 13805 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: 723716 ave 723716 max 723716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723716 Ave neighs/atom = 154.64 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) = 11.41 | 11.41 | 11.41 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 -18997.094 -18997.094 42.319065 144.87117 9.1929095 -23947.826 -23947.826 -101.8067 -71968.277 226.60693 2.3012601 5455.7689 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13805 ave 13805 max 13805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361858 ave 361858 max 361858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 723716 ave 723716 max 723716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723716 Ave neighs/atom = 154.64 Neighbor list builds = 0 Dangerous builds = 0 4680 -18997.0939106589 eV 2.30126009629498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:39