LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -47.6829 0) to (22.4762 47.6829 5.1564) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73184 5.85535 5.1564 Created 460 atoms create_atoms CPU = 0.00101185 secs 460 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73184 5.85535 5.1564 Created 460 atoms create_atoms CPU = 0.000740051 secs 460 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 2 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 896 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3440.6081 0 -3440.6081 -480.17338 81 0 -3474.2723 0 -3474.2723 -21644.227 Loop time of 0.848374 on 1 procs for 81 steps with 896 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 = -3440.608076 -3474.26880304 -3474.272258 Force two-norm initial, final = 21.7671 0.244852 Force max component initial, final = 3.03035 0.0379523 Final line search alpha, max atom move = 1 0.0379523 Iterations, force evaluations = 81 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82849 | 0.82849 | 0.82849 | 0.0 | 97.66 Neigh | 0.0056281 | 0.0056281 | 0.0056281 | 0.0 | 0.66 Comm | 0.0092986 | 0.0092986 | 0.0092986 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004958 | | | 0.58 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 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: 196864 ave 196864 max 196864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196864 Ave neighs/atom = 219.714 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -3474.2723 0 -3474.2723 -21644.227 11052.558 95 0 -3475.3289 0 -3475.3289 -7630.6455 10954.657 Loop time of 0.097014 on 1 procs for 14 steps with 896 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 = -3474.272258 -3475.32794782 -3475.32887712 Force two-norm initial, final = 167.435 0.743867 Force max component initial, final = 165.727 0.137628 Final line search alpha, max atom move = 0.000320856 4.41589e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092803 | 0.092803 | 0.092803 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003283 | | | 3.38 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 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: 198244 ave 198244 max 198244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198244 Ave neighs/atom = 221.254 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3475.3289 0 -3475.3289 -7630.6455 Loop time of 9.53674e-07 on 1 procs for 0 steps with 896 atoms 209.7% 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 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: 198416 ave 198416 max 198416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198416 Ave neighs/atom = 221.446 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) = 5.549 | 5.549 | 5.549 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 -3475.3289 -3475.3289 22.175754 95.365841 5.1799736 -7630.6455 -7630.6455 19.859747 -22903.612 -8.1846679 2.3488276 464.69489 Loop time of 1.90735e-06 on 1 procs for 0 steps with 896 atoms 157.3% 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99208 ave 99208 max 99208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198416 ave 198416 max 198416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198416 Ave neighs/atom = 221.446 Neighbor list builds = 0 Dangerous builds = 0 896 -3475.32887712154 eV 2.34882758430227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01