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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -29.825632 0.0000000) to (24.352527 29.825632 6.0256877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4789324 3.4492228 4.0171251 Created 588 atoms using lattice units in orthogonal box = (0.0000000 -29.825632 0.0000000) to (24.352527 29.825632 6.0256877) create_atoms CPU = 0.001 seconds 588 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4789324 3.4492228 4.0171251 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -29.825632 0.0000000) to (24.352527 29.825632 6.0256877) create_atoms CPU = 0.001 seconds 590 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 16 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1174 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.858 | 5.858 | 5.858 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9052.1774 0 -9052.1774 1789251.9 138 0 -14791.152 0 -14791.152 84816.292 Loop time of 38.1181 on 1 procs for 138 steps with 1174 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9052.17738274468 -14791.1381678304 -14791.1518161138 Force two-norm initial, final = 20048.902 1.0044621 Force max component initial, final = 5931.5048 0.070024883 Final line search alpha, max atom move = 0.52818576 0.036986146 Iterations, force evaluations = 138 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.912 | 37.912 | 37.912 | 0.0 | 99.46 Neigh | 0.13946 | 0.13946 | 0.13946 | 0.0 | 0.37 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02904 | | | 0.08 Nlocal: 1174.00 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191.00 ave 7191 max 7191 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: 296060.0 ave 296060 max 296060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296060 Ave neighs/atom = 252.18058 Neighbor list builds = 4 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -14791.152 0 -14791.152 84816.292 8753.2695 154 0 -14797.451 0 -14797.451 -35.597211 8855.27 Loop time of 2.63831 on 1 procs for 16 steps with 1174 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 = -14791.1518161138 -14797.443168626 -14797.4509655855 Force two-norm initial, final = 968.37515 4.9765319 Force max component initial, final = 900.15337 1.0100203 Final line search alpha, max atom move = 6.6639861e-05 6.7307614e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6267 | 2.6267 | 2.6267 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019966 | 0.0019966 | 0.0019966 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009661 | | | 0.37 Nlocal: 1174.00 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195.00 ave 7195 max 7195 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: 295980.0 ave 295980 max 295980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295980 Ave neighs/atom = 252.11244 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.615 | 5.615 | 5.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14797.451 0 -14797.451 -35.597211 Loop time of 3.168e-06 on 1 procs for 0 steps with 1174 atoms 126.3% 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 | | 3.168e-06 | | |100.00 Nlocal: 1174.00 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172.00 ave 7172 max 7172 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: 294252.0 ave 294252 max 294252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294252 Ave neighs/atom = 250.64055 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.615 | 5.615 | 5.615 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 -14797.451 -14797.451 24.285542 60.575802 6.0194225 -35.597211 -35.597211 164.32822 -88.567734 -182.55212 1.9967297 986.95888 Loop time of 3.952e-06 on 1 procs for 0 steps with 1174 atoms 177.1% 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 | | 3.952e-06 | | |100.00 Nlocal: 1174.00 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172.00 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147126.0 ave 147126 max 147126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294252.0 ave 294252 max 294252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294252 Ave neighs/atom = 250.64055 Neighbor list builds = 0 Dangerous builds = 0 1174 -14797.4509655855 eV 1.99672974344678 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42