LAMMPS (23 Jun 2022) 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 = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -44.134053 0) to (22.067027 44.134053 4.097744) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3265237 5.3265237 4.097744 Created 231 atoms using lattice units in orthogonal box = (0 -44.134053 0) to (22.067027 44.134053 4.097744) create_atoms CPU = 0.000 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3265237 5.3265237 4.097744 Created 233 atoms using lattice units in orthogonal box = (0 -44.134053 0) to (22.067027 44.134053 4.097744) create_atoms CPU = 0.000 seconds 233 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 5 20 1 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 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 464 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_137719994600_004#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1174.2879 0 -1174.2879 42645.304 49 0 -1295.0539 0 -1295.0539 7879.4944 Loop time of 0.127874 on 1 procs for 49 steps with 464 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1174.28787672233 -1295.05266803199 -1295.05393826336 Force two-norm initial, final = 198.87743 0.12904569 Force max component initial, final = 46.027383 0.02747643 Final line search alpha, max atom move = 1 0.02747643 Iterations, force evaluations = 49 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12312 | 0.12312 | 0.12312 | 0.0 | 96.28 Neigh | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 1.85 Comm | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007511 | | | 0.59 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5141 ave 5141 max 5141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81338 ave 81338 max 81338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81338 Ave neighs/atom = 175.29741 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1295.0539 0 -1295.0539 7879.4944 7981.6458 57 0 -1295.3158 0 -1295.3158 -91.774945 8044.1079 Loop time of 0.0149898 on 1 procs for 8 steps with 464 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1295.05393826335 -1295.31532988515 -1295.3158351864 Force two-norm initial, final = 76.294003 0.89735901 Force max component initial, final = 64.29393 0.67141147 Final line search alpha, max atom move = 0.00048952288 0.00032867128 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01423 | 0.01423 | 0.01423 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017346 | 0.00017346 | 0.00017346 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005859 | | | 3.91 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5104 ave 5104 max 5104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81238 ave 81238 max 81238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81238 Ave neighs/atom = 175.0819 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1295.3158 0 -1295.3158 -91.774945 Loop time of 5.91e-07 on 1 procs for 0 steps with 464 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5121 ave 5121 max 5121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81046 ave 81046 max 81046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81046 Ave neighs/atom = 174.6681 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.692 | 4.692 | 4.692 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 -1295.3158 -1295.3158 22.027155 88.919224 4.1069915 -91.774945 -91.774945 -82.995959 -58.299433 -134.02944 2.6275839 378.27669 Loop time of 4.41e-07 on 1 procs for 0 steps with 464 atoms 453.5% 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 | | 4.41e-07 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5121 ave 5121 max 5121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40523 ave 40523 max 40523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81046 ave 81046 max 81046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81046 Ave neighs/atom = 174.6681 Neighbor list builds = 0 Dangerous builds = 0 464 -1295.3158351864 eV 2.62758392139839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00