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 = 3.6150007 3.6150007 3.6150007 Created orthogonal box = (0.0000000 -42.773265 0.0000000) to (52.386337 42.773265 8.8549071) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9870100 5.4994198 5.9032714 Created 1663 atoms using lattice units in orthogonal box = (0.0000000 -42.773265 0.0000000) to (52.386337 42.773265 8.8549071) create_atoms CPU = 0.003 seconds 1663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9870100 5.4994198 5.9032714 Created 1687 atoms using lattice units in orthogonal box = (0.0000000 -42.773265 0.0000000) to (52.386337 42.773265 8.8549071) create_atoms CPU = 0.002 seconds 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 17 27 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 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 3343 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_642748370624_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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.670 | 5.670 | 5.670 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11601.451 0 -11601.451 3315.3076 84 0 -11703.858 0 -11703.858 522.5719 Loop time of 1.95268 on 1 procs for 84 steps with 3343 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11601.4511464302 -11703.8488534647 -11703.8581083003 Force two-norm initial, final = 40.077488 0.23993876 Force max component initial, final = 3.7617136 0.030106462 Final line search alpha, max atom move = 1.0000000 0.030106462 Iterations, force evaluations = 84 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.839 | 1.839 | 1.839 | 0.0 | 94.18 Neigh | 0.07843 | 0.07843 | 0.07843 | 0.0 | 4.02 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02258 | | | 1.16 Nlocal: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8294.00 ave 8294 max 8294 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: 287116.0 ave 287116 max 287116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287116 Ave neighs/atom = 85.885731 Neighbor list builds = 3 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 17 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -11703.858 0 -11703.858 522.5719 39682.995 86 0 -11703.875 0 -11703.875 -11.529932 39696.396 Loop time of 0.0694767 on 1 procs for 2 steps with 3343 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 = -11703.8581083002 -11703.8704024414 -11703.8748337999 Force two-norm initial, final = 38.852932 2.0774616 Force max component initial, final = 35.857194 1.9192115 Final line search alpha, max atom move = 4.3315021e-05 8.3130686e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067012 | 0.067012 | 0.067012 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035168 | 0.00035168 | 0.00035168 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002113 | | | 3.04 Nlocal: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453.00 ave 8453 max 8453 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: 287286.0 ave 287286 max 287286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287286 Ave neighs/atom = 85.936584 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.816 | 5.816 | 5.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11703.875 0 -11703.875 -11.529932 Loop time of 1.946e-06 on 1 procs for 0 steps with 3343 atoms 154.2% 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 | | 1.946e-06 | | |100.00 Nlocal: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453.00 ave 8453 max 8453 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: 287266.0 ave 287266 max 287266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287266 Ave neighs/atom = 85.930601 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 17 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.816 | 5.816 | 5.816 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 -11703.875 -11703.875 52.359455 85.613768 8.855485 -11.529932 -11.529932 23.477321 19.398764 -77.46588 2.1644847 1680.7957 Loop time of 2.604e-06 on 1 procs for 0 steps with 3343 atoms 230.4% 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 | | 2.604e-06 | | |100.00 Nlocal: 3343.00 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453.00 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143633.0 ave 143633 max 143633 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287266.0 ave 287266 max 287266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287266 Ave neighs/atom = 85.930601 Neighbor list builds = 0 Dangerous builds = 0 3343 -11703.8748337999 eV 2.16448468741076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02