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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -32.3322 0) to (16.1645 32.3322 3.17012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.73027 3.73027 3.17012 Created 106 atoms create_atoms CPU = 0.000130177 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.73027 3.73027 3.17012 Created 106 atoms create_atoms CPU = 3.50475e-05 secs 106 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 18 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 208 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.403 | 4.403 | 4.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2219.4623 0 -2219.4623 31007.917 26 0 -2244.2717 0 -2244.2717 13535.018 Loop time of 1.66996 on 1 procs for 26 steps with 208 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 = -2219.46233395 -2244.27094197 -2244.27173595 Force two-norm initial, final = 56.8758 0.086772 Force max component initial, final = 19.0829 0.0122396 Final line search alpha, max atom move = 1 0.0122396 Iterations, force evaluations = 26 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689 | 1.6689 | 1.6689 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003841 | | | 0.02 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421 ave 2421 max 2421 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: 22964 ave 22964 max 22964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22964 Ave neighs/atom = 110.404 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.403 | 4.403 | 4.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2244.2717 0 -2244.2717 13535.018 3313.6277 28 0 -2244.2853 0 -2244.2853 8132.5317 3320.646 Loop time of 0.120671 on 1 procs for 2 steps with 208 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2244.27173595 -2244.28522293 -2244.28533385 Force two-norm initial, final = 18.1886 0.215447 Force max component initial, final = 13.3366 0.155793 Final line search alpha, max atom move = 0.00074255 0.000115684 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12047 | 0.12047 | 0.12047 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001469 | | | 0.12 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 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: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 109.538 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.541 | 4.541 | 4.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2244.2853 0 -2244.2853 8132.5317 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 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: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 109.538 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) = 4.541 | 4.541 | 4.541 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 -2244.2853 -2244.2853 16.182518 64.664389 3.1733013 8132.5317 8132.5317 43.922426 24428.916 -75.243909 2.5059969 70.080172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11392 ave 11392 max 11392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22784 ave 22784 max 22784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22784 Ave neighs/atom = 109.538 Neighbor list builds = 0 Dangerous builds = 0 208 -1365.39255423796 eV 2.50599692086428 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01