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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -48.057 0) to (58.8526 48.057 9.9479) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.72601 6.17823 6.63193 Created 1687 atoms create_atoms CPU = 0.00221109 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.72601 6.17823 6.63193 Created 1687 atoms create_atoms CPU = 0.00186801 secs 1687 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 20 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 62 atoms, new total = 3312 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 13 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8755.6272 0 -8755.6272 2557.093 59 0 -8894.5694 0 -8894.5694 -6690.5105 Loop time of 2.69118 on 1 procs for 59 steps with 3312 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 = -8755.62722445 -8894.56118416 -8894.56936313 Force two-norm initial, final = 52.0448 0.253741 Force max component initial, final = 4.63109 0.0111664 Final line search alpha, max atom move = 1 0.0111664 Iterations, force evaluations = 59 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6395 | 2.6395 | 2.6395 | 0.0 | 98.08 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 1.07 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01116 | | | 0.41 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12258 ave 12258 max 12258 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: 737804 ave 737804 max 737804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737804 Ave neighs/atom = 222.767 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.879 | 7.879 | 7.879 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -8894.5694 0 -8894.5694 -6690.5105 56270.846 65 0 -8895.4124 0 -8895.4124 -1585.9524 55872.618 Loop time of 0.230623 on 1 procs for 6 steps with 3312 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 = -8894.56936313 -8895.41210679 -8895.41237861 Force two-norm initial, final = 320.941 0.389703 Force max component initial, final = 271.908 0.190502 Final line search alpha, max atom move = 0.000230683 4.39456e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22572 | 0.22572 | 0.22572 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003911 | | | 1.70 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12588 ave 12588 max 12588 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: 739384 ave 739384 max 739384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739384 Ave neighs/atom = 223.244 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 8.016 | 8.016 | 8.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8895.4124 0 -8895.4124 -1585.9524 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12612 ave 12612 max 12612 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: 740304 ave 740304 max 740304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740304 Ave neighs/atom = 223.522 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) = 8.016 | 8.016 | 8.016 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 -8895.4124 -8895.4124 58.578917 96.113974 9.9236433 -1585.9524 -1585.9524 5.4373455 -4764.9875 1.6929153 2.731899 3083.0455 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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 | | 1.907e-06 | | |100.00 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12612 ave 12612 max 12612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370152 ave 370152 max 370152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 740304 ave 740304 max 740304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740304 Ave neighs/atom = 223.522 Neighbor list builds = 0 Dangerous builds = 0 3312 -8895.41237860895 eV 2.73189896426471 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03