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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -58.178234 0) to (41.138224 58.178234 5.7605036) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4530547 5.1333736 5.7605036 Created 813 atoms using lattice units in orthogonal box = (0 -58.178234 0) to (41.138224 58.178234 5.7605036) create_atoms CPU = 0.001 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4530547 5.1333736 5.7605036 Created 821 atoms using lattice units in orthogonal box = (0 -58.178234 0) to (41.138224 58.178234 5.7605036) create_atoms CPU = 0.001 seconds 821 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 19 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1630 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_111986436268_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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4479.0832 0 -4479.0832 35357.303 123 0 -4869.2957 0 -4869.2957 2662.4836 Loop time of 3.65804 on 1 procs for 123 steps with 1630 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4479.08315128324 -4869.29099254447 -4869.29570416038 Force two-norm initial, final = 400.93694 0.25440317 Force max component initial, final = 56.65637 0.050264801 Final line search alpha, max atom move = 1 0.050264801 Iterations, force evaluations = 123 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5762 | 3.5762 | 3.5762 | 0.0 | 97.76 Neigh | 0.059244 | 0.059244 | 0.059244 | 0.0 | 1.62 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00724 | | | 0.20 Nlocal: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15610 ave 15610 max 15610 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: 745754 ave 745754 max 745754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745754 Ave neighs/atom = 457.51779 Neighbor list builds = 3 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -4869.2957 0 -4869.2957 2662.4836 27573.794 129 0 -4869.543 0 -4869.543 35.916146 27643.712 Loop time of 0.123111 on 1 procs for 6 steps with 1630 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 = -4869.29570416036 -4869.54227135408 -4869.54297630123 Force two-norm initial, final = 109.40672 1.7569347 Force max component initial, final = 90.63566 1.6181493 Final line search alpha, max atom move = 0.00015078632 0.00024399477 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12121 | 0.12121 | 0.12121 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044357 | 0.00044357 | 0.00044357 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001458 | | | 1.18 Nlocal: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15720 ave 15720 max 15720 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: 745710 ave 745710 max 745710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745710 Ave neighs/atom = 457.4908 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4869.543 0 -4869.543 35.916146 Loop time of 6.62e-07 on 1 procs for 0 steps with 1630 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15725 ave 15725 max 15725 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: 744948 ave 744948 max 744948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744948 Ave neighs/atom = 457.02331 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 11.13 | 11.13 | 11.13 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 -4869.543 -4869.543 41.037877 116.93935 5.7603756 35.916146 35.916146 -12.71459 94.254635 26.208393 2.687845 1567.9744 Loop time of 1.182e-06 on 1 procs for 0 steps with 1630 atoms 253.8% 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 | | 1.182e-06 | | |100.00 Nlocal: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15725 ave 15725 max 15725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372474 ave 372474 max 372474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744948 ave 744948 max 744948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744948 Ave neighs/atom = 457.02331 Neighbor list builds = 0 Dangerous builds = 0 1630 -4869.54297630123 eV 2.68784503721512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04