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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -60.1212 0) to (30.0588 60.1212 3.51812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52941 4.52941 3.51812 Created 586 atoms create_atoms CPU = 0.000234842 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52941 4.52941 3.51812 Created 586 atoms create_atoms CPU = 0.000108957 secs 586 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 31 1 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5042.4738 0 -5042.4738 13448.986 27 0 -5068.2335 0 -5068.2335 -4065.7067 Loop time of 0.230412 on 1 procs for 27 steps with 1160 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 = -5042.47382479 -5068.22925913 -5068.23349489 Force two-norm initial, final = 70.9742 0.189936 Force max component initial, final = 20.4706 0.0311923 Final line search alpha, max atom move = 0.673811 0.0210177 Iterations, force evaluations = 27 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22009 | 0.22009 | 0.22009 | 0.0 | 95.52 Neigh | 0.005708 | 0.005708 | 0.005708 | 0.0 | 2.48 Comm | 0.0031006 | 0.0031006 | 0.0031006 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001515 | | | 0.66 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10906 ave 10906 max 10906 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: 230176 ave 230176 max 230176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230176 Ave neighs/atom = 198.428 Neighbor list builds = 1 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -5068.2335 0 -5068.2335 -4065.7067 12715.711 29 0 -5068.269 0 -5068.269 -307.39452 12688.235 Loop time of 0.021971 on 1 procs for 2 steps with 1160 atoms 136.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5068.23349489 -5068.26872859 -5068.26903183 Force two-norm initial, final = 47.1989 1.72658 Force max component initial, final = 33.8106 1.67734 Final line search alpha, max atom move = 0.000269093 0.000451361 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021036 | 0.021036 | 0.021036 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006919 | | | 3.15 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 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: 230320 ave 230320 max 230320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230320 Ave neighs/atom = 198.552 Neighbor list builds = 0 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.616 | 5.616 | 5.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5068.269 0 -5068.269 -307.39452 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 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: 230356 ave 230356 max 230356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230356 Ave neighs/atom = 198.583 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) = 5.616 | 5.616 | 5.616 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 -5068.269 -5068.269 30.028575 120.2424 3.5140573 -307.39452 -307.39452 211.58887 -1088.1708 -45.601648 2.211754 439.63405 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10924 ave 10924 max 10924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115178 ave 115178 max 115178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230356 ave 230356 max 230356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230356 Ave neighs/atom = 198.583 Neighbor list builds = 0 Dangerous builds = 0 1160 -5068.26903182514 eV 2.21175401732419 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00