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 = 4.9395865 4.9395865 4.9395865 Created orthogonal box = (0 -70.551407 0) to (49.887378 70.551407 6.9856302) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.8254711 6.2251241 6.9856302 Created 814 atoms using lattice units in orthogonal box = (0 -70.551407 0) to (49.887378 70.551407 6.9856302) create_atoms CPU = 0.001 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.8254711 6.2251241 6.9856302 Created 822 atoms using lattice units in orthogonal box = (0 -70.551407 0) to (49.887378 70.551407 6.9856302) create_atoms CPU = 0.001 seconds 822 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 24 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 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1636 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_958424213898_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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 6.352 | 6.352 | 6.352 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2886.3148 0 -2886.3148 19943.008 150 0 -3279.6304 0 -3279.6304 2811.8537 Loop time of 2.33174 on 1 procs for 150 steps with 1636 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2886.31480212737 -3279.62735143275 -3279.63042765971 Force two-norm initial, final = 422.75371 0.14241158 Force max component initial, final = 76.788971 0.025323999 Final line search alpha, max atom move = 1 0.025323999 Iterations, force evaluations = 150 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.258 | 2.258 | 2.258 | 0.0 | 96.84 Neigh | 0.0543 | 0.0543 | 0.0543 | 0.0 | 2.33 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007502 | | | 0.32 Nlocal: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11150 ave 11150 max 11150 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: 401996 ave 401996 max 401996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401996 Ave neighs/atom = 245.71883 Neighbor list builds = 5 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.352 | 6.352 | 6.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -3279.6304 0 -3279.6304 2811.8537 49173.593 158 0 -3280.0508 0 -3280.0508 -0.030851038 49490.894 Loop time of 0.0901755 on 1 procs for 8 steps with 1636 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3279.63042765972 -3280.05040663903 -3280.05076499294 Force two-norm initial, final = 157.83482 0.30991972 Force max component initial, final = 125.02351 0.088573981 Final line search alpha, max atom move = 0.00023795813 2.1076899e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088099 | 0.088099 | 0.088099 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040864 | 0.00040864 | 0.00040864 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001668 | | | 1.85 Nlocal: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11151 ave 11151 max 11151 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: 402056 ave 402056 max 402056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402056 Ave neighs/atom = 245.7555 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 6.601 | 6.601 | 6.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3280.0508 0 -3280.0508 -0.030851038 Loop time of 4.21e-07 on 1 procs for 0 steps with 1636 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11151 ave 11151 max 11151 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: 400096 ave 400096 max 400096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400096 Ave neighs/atom = 244.55746 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 6.601 | 6.601 | 6.601 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 -3280.0508 -3280.0508 49.849628 142.07495 6.9878868 -0.030851038 -0.030851038 -2.7502191 -0.21067971 2.8683457 3.2662125 2160.963 Loop time of 9.62e-07 on 1 procs for 0 steps with 1636 atoms 207.9% 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 | | 9.62e-07 | | |100.00 Nlocal: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11151 ave 11151 max 11151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200048 ave 200048 max 200048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400096 ave 400096 max 400096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400096 Ave neighs/atom = 244.55746 Neighbor list builds = 0 Dangerous builds = 0 1636 -3280.05076499294 eV 3.26621247809383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02