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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 -59.636415 0) to (73.039393 59.636415 12.089566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0037774 7.3524347 8.0597109 Created 1750 atoms using lattice units in orthogonal box = (0 -59.636415 0) to (73.039393 59.636415 12.089566) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0037774 7.3524347 8.0597109 Created 1756 atoms using lattice units in orthogonal box = (0 -59.636415 0) to (73.039393 59.636415 12.089566) create_atoms CPU = 0.001 seconds 1756 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 11 17 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 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 3503 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_370271093517_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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5309.1938 0 -5309.1938 34915.46 159 0 -7080.2351 0 -7080.2351 2005.0576 Loop time of 7.541 on 1 procs for 159 steps with 3503 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 = -5309.19381751257 -7080.22804800977 -7080.23506423891 Force two-norm initial, final = 1029.4008 0.2329927 Force max component initial, final = 134.07641 0.044737614 Final line search alpha, max atom move = 1 0.044737614 Iterations, force evaluations = 159 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2805 | 7.2805 | 7.2805 | 0.0 | 96.55 Neigh | 0.22558 | 0.22558 | 0.22558 | 0.0 | 2.99 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01523 | | | 0.20 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16455 ave 16455 max 16455 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: 1.32995e+06 ave 1.32995e+06 max 1.32995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1329948 Ave neighs/atom = 379.65972 Neighbor list builds = 6 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159 0 -7080.2351 0 -7080.2351 2005.0576 105319.65 168 0 -7081.4383 0 -7081.4383 -6.1208202 105803.48 Loop time of 0.328131 on 1 procs for 9 steps with 3503 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 = -7080.23506423891 -7081.43822171392 -7081.43827411592 Force two-norm initial, final = 321.69577 0.98384453 Force max component initial, final = 316.48388 0.6471673 Final line search alpha, max atom move = 0.00090127866 0.00058327808 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28798 | 0.28798 | 0.28798 | 0.0 | 87.76 Neigh | 0.036529 | 0.036529 | 0.036529 | 0.0 | 11.13 Comm | 0.00081467 | 0.00081467 | 0.00081467 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002809 | | | 0.86 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16448 ave 16448 max 16448 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: 1.32663e+06 ave 1.32663e+06 max 1.32663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326630 Ave neighs/atom = 378.71253 Neighbor list builds = 1 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 13.85 | 13.85 | 13.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7081.4383 0 -7081.4383 -6.1208202 Loop time of 6.11e-07 on 1 procs for 0 steps with 3503 atoms 163.7% 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 | | 6.11e-07 | | |100.00 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16471 ave 16471 max 16471 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: 1.32693e+06 ave 1.32693e+06 max 1.32693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326926 Ave neighs/atom = 378.79703 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 13.85 | 13.85 | 13.85 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 -7081.4383 -7081.4383 72.847597 120.23039 12.080099 -6.1208202 -6.1208202 -5.7168158 -2.8532994 -9.7923453 3.1138547 3110.8971 Loop time of 1.543e-06 on 1 procs for 0 steps with 3503 atoms 259.2% 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 | | 1.543e-06 | | |100.00 Nlocal: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16471 ave 16471 max 16471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663463 ave 663463 max 663463 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.32693e+06 ave 1.32693e+06 max 1.32693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1326926 Ave neighs/atom = 378.79703 Neighbor list builds = 0 Dangerous builds = 0 3503 -7081.43827411594 eV 3.11385471489746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08