LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -33.330667 0.0000000) to (40.821564 33.330667 6.9001037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6653216 4.2853715 4.6000691 Created 837 atoms using lattice units in orthogonal box = (0.0000000 -33.330667 0.0000000) to (40.821564 33.330667 6.9001037) create_atoms CPU = 0.002 seconds 837 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6653216 4.2853715 4.6000691 Created 843 atoms using lattice units in orthogonal box = (0.0000000 -33.330667 0.0000000) to (40.821564 33.330667 6.9001037) create_atoms CPU = 0.001 seconds 843 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 = 11 17 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1680 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_922363340570_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 11 17 2 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) = 5.942 | 5.942 | 5.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6092.3053 0 -6092.3053 101053.27 306 0 -6712.1542 0 -6712.1542 57385.248 Loop time of 8.86022 on 1 procs for 306 steps with 1680 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 = -6092.3053362414 -6712.14824185855 -6712.15419770545 Force two-norm initial, final = 792.75886 0.23272261 Force max component initial, final = 238.09164 0.056506395 Final line search alpha, max atom move = 0.44474905 0.025131166 Iterations, force evaluations = 306 599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7252 | 8.7252 | 8.7252 | 0.0 | 98.48 Neigh | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.44 Comm | 0.050167 | 0.050167 | 0.050167 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04616 | | | 0.52 Nlocal: 1680.00 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923.00 ave 7923 max 7923 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: 300850.0 ave 300850 max 300850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300850 Ave neighs/atom = 179.07738 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 11 17 2 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 : 306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.941 | 5.941 | 5.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306 0 -6712.1542 0 -6712.1542 57385.248 18776.699 337 0 -6722.76 0 -6722.76 12.969627 19295.556 Loop time of 0.562633 on 1 procs for 31 steps with 1680 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 = -6712.15419770549 -6722.75897083727 -6722.75999808978 Force two-norm initial, final = 1174.9645 4.7760841 Force max component initial, final = 746.63033 2.6566055 Final line search alpha, max atom move = 0.00026836573 0.00071294187 Iterations, force evaluations = 31 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54585 | 0.54585 | 0.54585 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024306 | 0.0024306 | 0.0024306 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01435 | | | 2.55 Nlocal: 1680.00 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7920.00 ave 7920 max 7920 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: 302384.0 ave 302384 max 302384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302384 Ave neighs/atom = 179.99048 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 = 11 17 2 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.078 | 6.078 | 6.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6722.76 0 -6722.76 12.969627 Loop time of 2.122e-06 on 1 procs for 0 steps with 1680 atoms 188.5% 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 | | 2.122e-06 | | |100.00 Nlocal: 1680.00 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751.00 ave 7751 max 7751 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: 296714.0 ave 296714 max 296714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296714 Ave neighs/atom = 176.61548 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 = 11 17 2 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.078 | 6.078 | 6.078 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 -6722.76 -6722.76 41.184199 66.504013 7.0449647 12.969627 12.969627 222.54668 -59.463811 -124.17399 2.2572562 4734.6627 Loop time of 2.31e-06 on 1 procs for 0 steps with 1680 atoms 259.7% 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 | | 2.31e-06 | | |100.00 Nlocal: 1680.00 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751.00 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148357.0 ave 148357 max 148357 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296714.0 ave 296714 max 296714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296714 Ave neighs/atom = 176.61548 Neighbor list builds = 0 Dangerous builds = 0 1680 -6722.75999808976 eV 2.25725618794556 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10