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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 -45.401093 0) to (12.356612 45.401093 8.0893016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.295691 5.0445659 5.3928677 Created 252 atoms using lattice units in orthogonal box = (0 -45.401093 0) to (12.356612 45.401093 8.0893016) create_atoms CPU = 0.002 seconds 252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.295691 5.0445659 5.3928677 Created 254 atoms using lattice units in orthogonal box = (0 -45.401093 0) to (12.356612 45.401093 8.0893016) create_atoms CPU = 0.002 seconds 254 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 28 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 504 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_072689718616_002#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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3256.3757 0 -3256.3757 74678.618 81 0 -3745.0914 0 -3745.0914 8835.0603 Loop time of 4.60516 on 1 procs for 81 steps with 504 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3256.37567396332 -3745.08808765542 -3745.09138146398 Force two-norm initial, final = 705.78162 0.20835749 Force max component initial, final = 208.63568 0.052867148 Final line search alpha, max atom move = 1 0.052867148 Iterations, force evaluations = 81 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5597 | 4.5597 | 4.5597 | 0.0 | 99.01 Neigh | 0.024296 | 0.024296 | 0.024296 | 0.0 | 0.53 Comm | 0.0095247 | 0.0095247 | 0.0095247 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01164 | | | 0.25 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 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: 30804 ave 30804 max 30804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30804 Ave neighs/atom = 61.119048 Neighbor list builds = 4 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -3745.0914 0 -3745.0914 8835.0603 9076.2563 89 0 -3745.5112 0 -3745.5112 -74.015642 9117.3404 Loop time of 0.379679 on 1 procs for 8 steps with 504 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 = -3745.09138146398 -3745.5093096357 -3745.51122937491 Force two-norm initial, final = 120.99687 0.83451466 Force max component initial, final = 118.56111 0.47959577 Final line search alpha, max atom move = 0.00017818494 8.5456742e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37597 | 0.37597 | 0.37597 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071301 | 0.00071301 | 0.00071301 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002998 | | | 0.79 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2677 ave 2677 max 2677 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: 30900 ave 30900 max 30900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30900 Ave neighs/atom = 61.309524 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3745.5112 0 -3745.5112 -74.015642 Loop time of 7.066e-06 on 1 procs for 0 steps with 504 atoms 226.4% 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 | | 7.066e-06 | | |100.00 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 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: 30824 ave 30824 max 30824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30824 Ave neighs/atom = 61.15873 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.636 | 4.636 | 4.636 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 -3745.5112 -3745.5112 12.332701 91.482915 8.0810909 -74.015642 -74.015642 -66.528223 -71.325605 -84.193099 2.5963631 483.01677 Loop time of 9.332e-06 on 1 procs for 0 steps with 504 atoms 246.5% 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 | | 9.332e-06 | | |100.00 Nlocal: 504 ave 504 max 504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2665 ave 2665 max 2665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30824 ave 30824 max 30824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30824 Ave neighs/atom = 61.15873 Neighbor list builds = 0 Dangerous builds = 0 504 -3745.51122937491 eV 2.59636308468232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05