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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -42.672687 0.0000000) to (34.839230 42.672687 8.6204737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9770328 4.9345296 5.7469825 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -42.672687 0.0000000) to (34.839230 42.672687 8.6204737) create_atoms CPU = 0.002 seconds 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9770328 4.9345296 5.7469825 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -42.672687 0.0000000) to (34.839230 42.672687 8.6204737) create_atoms CPU = 0.001 seconds 1182 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2328 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.419 | 6.419 | 6.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10242.753 0 -10242.753 9815.1037 50 0 -10306.777 0 -10306.777 -6666.4641 Loop time of 1.77348 on 1 procs for 50 steps with 2328 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 = -10242.7529519175 -10306.7688856003 -10306.7771559012 Force two-norm initial, final = 78.263432 0.33560886 Force max component initial, final = 11.413828 0.036380747 Final line search alpha, max atom move = 1.0000000 0.036380747 Iterations, force evaluations = 50 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7578 | 1.7578 | 1.7578 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067889 | 0.0067889 | 0.0067889 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00891 | | | 0.50 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490.00 ave 8490 max 8490 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: 404124.0 ave 404124 max 404124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404124 Ave neighs/atom = 173.59278 Neighbor list builds = 0 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.426 | 6.426 | 6.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -10306.777 0 -10306.777 -6666.4641 25631.833 53 0 -10307.03 0 -10307.03 380.78252 25529.116 Loop time of 0.0913528 on 1 procs for 3 steps with 2328 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 = -10306.7771559011 -10307.0291297738 -10307.0300610251 Force two-norm initial, final = 180.48926 3.4711290 Force max component initial, final = 130.38124 3.4262508 Final line search alpha, max atom move = 0.00011479567 0.00039331874 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089398 | 0.089398 | 0.089398 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031607 | 0.00031607 | 0.00031607 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001639 | | | 1.79 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8528.00 ave 8528 max 8528 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: 403524.0 ave 403524 max 403524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403524 Ave neighs/atom = 173.33505 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.564 | 6.564 | 6.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10307.03 0 -10307.03 380.78252 Loop time of 1.721e-06 on 1 procs for 0 steps with 2328 atoms 0.0% 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 | | 1.721e-06 | | |100.00 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546.00 ave 8546 max 8546 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: 403708.0 ave 403708 max 403708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403708 Ave neighs/atom = 173.41409 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.564 | 6.564 | 6.564 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 -10307.03 -10307.03 34.762205 85.345374 8.6049524 380.78252 380.78252 25.053002 902.65435 214.6402 2.1443172 1399.4195 Loop time of 2.016e-06 on 1 procs for 0 steps with 2328 atoms 198.4% 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 | | 2.016e-06 | | |100.00 Nlocal: 2328.00 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8546.00 ave 8546 max 8546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201854.0 ave 201854 max 201854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403708.0 ave 403708 max 403708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403708 Ave neighs/atom = 173.41409 Neighbor list builds = 0 Dangerous builds = 0 2328 -10307.0300610251 eV 2.14431724974572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02