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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -47.448038 0.0000000) to (22.367220 47.448038 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7088884 5.8269521 5.1313921 Created 451 atoms using lattice units in orthogonal box = (0.0000000 -47.448038 0.0000000) to (22.367220 47.448038 5.1313921) create_atoms CPU = 0.002 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7088884 5.8269521 5.1313921 Created 459 atoms using lattice units in orthogonal box = (0.0000000 -47.448038 0.0000000) to (22.367220 47.448038 5.1313921) create_atoms CPU = 0.001 seconds 459 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 907 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3734.1772 0 -3734.1772 21216.128 679 0 -3843.1495 0 -3843.1495 -22154.727 Loop time of 10.0033 on 1 procs for 679 steps with 907 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3734.17717766363 -3843.14633056264 -3843.14954019147 Force two-norm initial, final = 107.03630 0.21131242 Force max component initial, final = 23.156053 0.066050936 Final line search alpha, max atom move = 0.90706559 0.059912531 Iterations, force evaluations = 679 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7162 | 9.7162 | 9.7162 | 0.0 | 97.13 Neigh | 0.13438 | 0.13438 | 0.13438 | 0.0 | 1.34 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06856 | | | 0.69 Nlocal: 907.000 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034.00 ave 6034 max 6034 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: 139326.0 ave 139326 max 139326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139326 Ave neighs/atom = 153.61191 Neighbor list builds = 14 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.996 | 4.996 | 4.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 679 0 -3843.1495 0 -3843.1495 -22154.727 10891.695 715 0 -3854.4759 0 -3854.4759 6.2585049 10710.921 Loop time of 0.29196 on 1 procs for 36 steps with 907 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3843.14954019147 -3854.47517659088 -3854.47589972897 Force two-norm initial, final = 547.95231 2.4465470 Force max component initial, final = 516.16573 1.2274909 Final line search alpha, max atom move = 0.00045674036 0.00056064462 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27913 | 0.27913 | 0.27913 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01076 | | | 3.68 Nlocal: 907.000 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031.00 ave 6031 max 6031 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: 139398.0 ave 139398 max 139398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139398 Ave neighs/atom = 153.69129 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.135 | 5.135 | 5.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3854.4759 0 -3854.4759 6.2585049 Loop time of 2.048e-06 on 1 procs for 0 steps with 907 atoms 146.5% 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 | | 2.048e-06 | | |100.00 Nlocal: 907.000 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 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: 145028.0 ave 145028 max 145028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145028 Ave neighs/atom = 159.89857 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.135 | 5.135 | 5.135 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 -3854.4759 -3854.4759 22.84747 94.552382 4.9581107 6.2585049 6.2585049 -60.405188 182.94731 -103.76661 2.273466 3153.3854 Loop time of 1.942e-06 on 1 procs for 0 steps with 907 atoms 206.0% 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 | | 1.942e-06 | | |100.00 Nlocal: 907.000 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72514.0 ave 72514 max 72514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145028.0 ave 145028 max 145028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145028 Ave neighs/atom = 159.89857 Neighbor list builds = 0 Dangerous builds = 0 907 -3854.47589972897 eV 2.27346604929164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10