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 = 0.000837803 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 = 0.000752926 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 40 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 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 40 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) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18618.252 0 -18618.252 1540.37 1228 0 -18932.408 0 -18932.408 -53175.031 Loop time of 33.3017 on 1 procs for 1228 steps with 4680 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 = -18618.2515069 -18932.3927554 -18932.4076738 Force two-norm initial, final = 53.7844 0.432529 Force max component initial, final = 7.43689 0.031821 Final line search alpha, max atom move = 1 0.031821 Iterations, force evaluations = 1228 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 97.88 Neigh | 0.28843 | 0.28843 | 0.28843 | 0.0 | 0.87 Comm | 0.20024 | 0.20024 | 0.20024 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2158 | | | 0.65 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13186 ave 13186 max 13186 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: 651872 ave 651872 max 651872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651872 Ave neighs/atom = 139.289 Neighbor list builds = 16 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 : 1228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1228 0 -18932.408 0 -18932.408 -53175.031 57582.471 1274 0 -18995.61 0 -18995.61 -23995.17 56409.85 Loop time of 0.677066 on 1 procs for 46 steps with 4680 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18932.4076738 -18995.6060703 -18995.6101858 Force two-norm initial, final = 2637.42 6.55295 Force max component initial, final = 2623.25 1.67342 Final line search alpha, max atom move = 8.39942e-05 0.000140558 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62047 | 0.62047 | 0.62047 | 0.0 | 91.64 Neigh | 0.033809 | 0.033809 | 0.033809 | 0.0 | 4.99 Comm | 0.004101 | 0.004101 | 0.004101 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01869 | | | 2.76 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13162 ave 13162 max 13162 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: 679442 ave 679442 max 679442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679442 Ave neighs/atom = 145.18 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 40 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) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18995.61 0 -18995.61 -23995.17 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: 13168 ave 13168 max 13168 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: 679518 ave 679518 max 679518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679518 Ave neighs/atom = 145.196 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) = 10.96 | 10.96 | 10.96 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 -18995.61 -18995.61 42.364629 144.87117 9.1911437 -23995.17 -23995.17 43.276978 -71980.036 -48.749148 2.2617754 5527.1566 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: 13168 ave 13168 max 13168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339759 ave 339759 max 339759 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679518 ave 679518 max 679518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679518 Ave neighs/atom = 145.196 Neighbor list builds = 0 Dangerous builds = 0 4680 -18995.610185804 eV 2.26177544296404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34