LAMMPS (24 Dec 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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -49.883639 0.0000000) to (30.545426 49.883639 7.7585460) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9266816 4.8271424 5.1723640 Created 748 atoms create_atoms CPU = 0.001 seconds 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9266816 4.8271424 5.1723640 Created 748 atoms create_atoms CPU = 0.001 seconds 748 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 26 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1488 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9930.8113 0 -9930.8113 21529.298 48 0 -10085.84 0 -10085.84 8464.4082 Loop time of 6.5035 on 1 procs for 48 steps with 1488 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 = -9930.8113113976 -10085.8310847043 -10085.8401812424 Force two-norm initial, final = 80.155486 0.31810302 Force max component initial, final = 9.7206188 0.062022227 Final line search alpha, max atom move = 1.0000000 0.062022227 Iterations, force evaluations = 48 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4856 | 6.4856 | 6.4856 | 0.0 | 99.72 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 0.17 Comm | 0.003736 | 0.003736 | 0.003736 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002937 | | | 0.05 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802.00 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200500.0 ave 200500 max 200500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200500 Ave neighs/atom = 134.74462 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -10085.84 0 -10085.84 8464.4082 23643.657 50 0 -10085.866 0 -10085.866 5742.0116 23670.33 Loop time of 0.425696 on 1 procs for 2 steps with 1488 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 = -10085.8401812424 -10085.8661887405 -10085.8661976486 Force two-norm initial, final = 65.349533 0.38832393 Force max component initial, final = 47.309082 0.21386202 Final line search alpha, max atom move = 0.0024941623 0.00053340660 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42484 | 0.42484 | 0.42484 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002003 | 0.0002003 | 0.0002003 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006601 | | | 0.16 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6794.00 ave 6794 max 6794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200500.0 ave 200500 max 200500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200500 Ave neighs/atom = 134.74462 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 5.654 | 5.654 | 5.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10085.866 0 -10085.866 5742.0116 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1488 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786.00 ave 6786 max 6786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200492.0 ave 200492 max 200492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200492 Ave neighs/atom = 134.73925 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) = 5.654 | 5.654 | 5.654 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 -10085.866 -10085.866 30.563585 99.767278 7.7626837 5742.0116 5742.0116 -14.48431 17237.196 3.3225544 2.407425 967.20558 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1488 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6786.00 ave 6786 max 6786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100246.0 ave 100246 max 100246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200492.0 ave 200492 max 200492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200492 Ave neighs/atom = 134.73925 Neighbor list builds = 0 Dangerous builds = 0 1488 -10085.8661976486 eV 2.40742500279808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07