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 2357 atoms create_atoms CPU = 0.000984907 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12953 5.17371 5.97408 Created 2357 atoms create_atoms CPU = 0.00090003 secs 2357 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 35 atoms, new total = 4679 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 -18620.907 0 -18620.907 849.99415 1599 0 -18942.173 0 -18942.173 -65759.51 Loop time of 44.863 on 1 procs for 1599 steps with 4679 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 = -18620.9066269 -18942.1548756 -18942.1731402 Force two-norm initial, final = 49.4058 0.462226 Force max component initial, final = 6.58048 0.0336132 Final line search alpha, max atom move = 0.470978 0.0158311 Iterations, force evaluations = 1599 3161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.77 | 43.77 | 43.77 | 0.0 | 97.56 Neigh | 0.52244 | 0.52244 | 0.52244 | 0.0 | 1.16 Comm | 0.26961 | 0.26961 | 0.26961 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.301 | | | 0.67 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13218 ave 13218 max 13218 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: 647962 ave 647962 max 647962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647962 Ave neighs/atom = 138.483 Neighbor list builds = 29 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 : 1599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1599 0 -18942.173 0 -18942.173 -65759.51 57582.47 1654 0 -19023.155 0 -19023.155 -22430.965 55921.105 Loop time of 0.871066 on 1 procs for 55 steps with 4679 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 = -18942.1731402 -19023.1541384 -19023.1546268 Force two-norm initial, final = 3391.03 9.96898 Force max component initial, final = 3384.78 6.83443 Final line search alpha, max atom move = 0.00077882 0.00532279 Iterations, force evaluations = 55 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80416 | 0.80416 | 0.80416 | 0.0 | 92.32 Neigh | 0.038032 | 0.038032 | 0.038032 | 0.0 | 4.37 Comm | 0.005172 | 0.005172 | 0.005172 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02371 | | | 2.72 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13235 ave 13235 max 13235 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: 660874 ave 660874 max 660874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660874 Ave neighs/atom = 141.243 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) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19023.155 0 -19023.155 -22430.965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4679 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: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13236 ave 13236 max 13236 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: 660964 ave 660964 max 660964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660964 Ave neighs/atom = 141.262 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) = 10.95 | 10.95 | 10.95 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 -19023.155 -19023.155 42.219507 144.87117 9.1428295 -22430.965 -22430.965 186.38209 -67655.992 176.71328 2.2965656 5278.5212 Loop time of 1.19209e-06 on 1 procs for 0 steps with 4679 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 | | 1.192e-06 | | |100.00 Nlocal: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13236 ave 13236 max 13236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330482 ave 330482 max 330482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660964 ave 660964 max 660964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660964 Ave neighs/atom = 141.262 Neighbor list builds = 0 Dangerous builds = 0 4679 -19023.1546267976 eV 2.29656557071876 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45