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 = 4.0896426 4.0896426 4.0896426 Created orthogonal box = (0 -48.389304 0) to (59.264552 48.389304 10.017538) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7730917 6.2214819 6.6783584 Created 1660 atoms using lattice units in orthogonal box = (0 -48.389304 0) to (59.264552 48.389304 10.017538) create_atoms CPU = 0.001 seconds 1660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7730917 6.2214819 6.6783584 Created 1684 atoms using lattice units in orthogonal box = (0 -48.389304 0) to (59.264552 48.389304 10.017538) create_atoms CPU = 0.001 seconds 1684 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 15 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 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3316 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_947112899505_005#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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 15 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.548 | 6.548 | 6.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9323.2626 0 -9323.2626 2311.4435 191 0 -9412.5719 0 -9412.5719 -6944.0124 Loop time of 3.44902 on 1 procs for 191 steps with 3316 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 = -9323.26256103599 -9412.56323557595 -9412.57194234307 Force two-norm initial, final = 57.384879 0.23620674 Force max component initial, final = 8.5000757 0.047280355 Final line search alpha, max atom move = 1 0.047280355 Iterations, force evaluations = 191 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2695 | 3.2695 | 3.2695 | 0.0 | 94.80 Neigh | 0.15065 | 0.15065 | 0.15065 | 0.0 | 4.37 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01574 | | | 0.46 Nlocal: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10052 ave 10052 max 10052 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: 465564 ave 465564 max 465564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465564 Ave neighs/atom = 140.39928 Neighbor list builds = 10 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 15 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.548 | 6.548 | 6.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -9412.5719 0 -9412.5719 -6944.0124 57455.996 196 0 -9413.4549 0 -9413.4549 -8.631327 57064.916 Loop time of 0.0903168 on 1 procs for 5 steps with 3316 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9412.57194234305 -9413.45490054126 -9413.45491856277 Force two-norm initial, final = 432.56492 0.60331495 Force max component initial, final = 275.80146 0.33917674 Final line search alpha, max atom move = 0.0011704401 0.00039698606 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088421 | 0.088421 | 0.088421 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030783 | 0.00030783 | 0.00030783 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001588 | | | 1.76 Nlocal: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10055 ave 10055 max 10055 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: 465548 ave 465548 max 465548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465548 Ave neighs/atom = 140.39445 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.806 | 6.806 | 6.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9413.4549 0 -9413.4549 -8.631327 Loop time of 5.81e-07 on 1 procs for 0 steps with 3316 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10061 ave 10061 max 10061 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: 466290 ave 466290 max 466290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466290 Ave neighs/atom = 140.61821 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.806 | 6.806 | 6.806 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 -9413.4549 -9413.4549 59.158018 96.440093 10.002256 -8.631327 -8.631327 -8.7113544 -9.489547 -7.6930798 2.6125405 2538.7758 Loop time of 4.81e-07 on 1 procs for 0 steps with 3316 atoms 415.8% 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 | | 4.81e-07 | | |100.00 Nlocal: 3316 ave 3316 max 3316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10061 ave 10061 max 10061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233145 ave 233145 max 233145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466290 ave 466290 max 466290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466290 Ave neighs/atom = 140.61821 Neighbor list builds = 0 Dangerous builds = 0 3316 -9413.45491856277 eV 2.61254053730743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03