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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -49.569679 0.0000000) to (13.491158 49.569679 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7819247 5.5077421 5.8880240 Created 504 atoms using lattice units in orthogonal box = (0.0000000 -49.569679 0.0000000) to (13.491158 49.569679 8.8320359) create_atoms CPU = 0.001 seconds 504 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7819247 5.5077421 5.8880240 Created 508 atoms using lattice units in orthogonal box = (0.0000000 -49.569679 0.0000000) to (13.491158 49.569679 8.8320359) create_atoms CPU = 0.001 seconds 508 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 4 26 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1012 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 39290.616 0 39290.616 22964491 429 0 -4282.0294 0 -4282.0294 -3173.5474 Loop time of 6.50853 on 1 procs for 429 steps with 1012 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 = 39290.616024763 -4282.02532877461 -4282.02939397498 Force two-norm initial, final = 254636.16 0.23622507 Force max component initial, final = 86788.368 0.074346895 Final line search alpha, max atom move = 1.0000000 0.074346895 Iterations, force evaluations = 429 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2817 | 6.2817 | 6.2817 | 0.0 | 96.51 Neigh | 0.15278 | 0.15278 | 0.15278 | 0.0 | 2.35 Comm | 0.039882 | 0.039882 | 0.039882 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03417 | | | 0.53 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807.00 ave 5807 max 5807 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: 159328.0 ave 159328 max 159328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159328 Ave neighs/atom = 157.43874 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 429 0 -4282.0294 0 -4282.0294 -3173.5474 11812.89 478 0 -4297.329 0 -4297.329 -26.859234 11901.61 Loop time of 0.40988 on 1 procs for 49 steps with 1012 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 = -4282.02939397499 -4297.32719273596 -4297.32902006251 Force two-norm initial, final = 546.90594 2.8064278 Force max component initial, final = 397.98772 1.2650585 Final line search alpha, max atom move = 0.00026508309 0.00033534560 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37565 | 0.37565 | 0.37565 | 0.0 | 91.65 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 5.02 Comm | 0.002466 | 0.002466 | 0.002466 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0112 | | | 2.73 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743.00 ave 5743 max 5743 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: 163198.0 ave 163198 max 163198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163198 Ave neighs/atom = 161.26285 Neighbor list builds = 2 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.181 | 5.181 | 5.181 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4297.329 0 -4297.329 -26.859234 Loop time of 1.746e-06 on 1 procs for 0 steps with 1012 atoms 114.5% 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 | | 1.746e-06 | | |100.00 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 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: 164216.0 ave 164216 max 164216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164216 Ave neighs/atom = 162.26877 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 5.181 | 5.181 | 5.181 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 -4297.329 -4297.329 13.325427 96.439735 9.2612282 -26.859234 -26.859234 82.184005 15.814248 -178.57596 2.2970667 1177.4058 Loop time of 1.834e-06 on 1 procs for 0 steps with 1012 atoms 163.6% 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 | | 1.834e-06 | | |100.00 Nlocal: 1012.00 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82108.0 ave 82108 max 82108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164216.0 ave 164216 max 164216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164216 Ave neighs/atom = 162.26877 Neighbor list builds = 0 Dangerous builds = 0 1012 -4297.32902006251 eV 2.29706674600208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07