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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -75.146823 0) to (37.573412 75.146823 4.0754087) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7465218 5.7465218 4.0754087 Created 680 atoms using lattice units in orthogonal box = (0 -75.146823 0) to (37.573412 75.146823 4.0754087) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7465218 5.7465218 4.0754087 Created 682 atoms using lattice units in orthogonal box = (0 -75.146823 0) to (37.573412 75.146823 4.0754087) create_atoms CPU = 0.000 seconds 682 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 8 29 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1362 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_861893969202_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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.335 | 6.335 | 6.335 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3804.5227 0 -3804.5227 28865.597 104 0 -4040.503 0 -4040.503 3920.884 Loop time of 1.61998 on 1 procs for 104 steps with 1362 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 = -3804.52265071405 -4040.49892816569 -4040.5029575425 Force two-norm initial, final = 271.61439 0.21600637 Force max component initial, final = 70.460364 0.029129639 Final line search alpha, max atom move = 1 0.029129639 Iterations, force evaluations = 104 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 97.29 Neigh | 0.0301 | 0.0301 | 0.0301 | 0.0 | 1.86 Comm | 0.0092949 | 0.0092949 | 0.0092949 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004584 | | | 0.28 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14455 ave 14455 max 14455 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: 433480 ave 433480 max 433480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433480 Ave neighs/atom = 318.26725 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -4040.503 0 -4040.503 3920.884 23014.017 112 0 -4040.7241 0 -4040.7241 26.605673 23110.938 Loop time of 0.120231 on 1 procs for 8 steps with 1362 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 = -4040.5029575425 -4040.72373333691 -4040.72405432582 Force two-norm initial, final = 117.0445 1.1382081 Force max component initial, final = 95.228288 1.0344282 Final line search alpha, max atom move = 0.00023206533 0.00024005492 Iterations, force evaluations = 8 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11722 | 0.11722 | 0.11722 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006825 | 0.0006825 | 0.0006825 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002324 | | | 1.93 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14468 ave 14468 max 14468 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: 433644 ave 433644 max 433644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433644 Ave neighs/atom = 318.38767 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.628 | 6.628 | 6.628 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4040.7241 0 -4040.7241 26.605673 Loop time of 6.81e-07 on 1 procs for 0 steps with 1362 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14468 ave 14468 max 14468 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: 433512 ave 433512 max 433512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433512 Ave neighs/atom = 318.29075 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.628 | 6.628 | 6.628 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 -4040.7241 -4040.7241 37.49319 150.5 4.0957051 26.605673 26.605673 -14.577539 71.810675 22.583882 2.5855092 183.07964 Loop time of 5.01e-07 on 1 procs for 0 steps with 1362 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14468 ave 14468 max 14468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216756 ave 216756 max 216756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433512 ave 433512 max 433512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433512 Ave neighs/atom = 318.29075 Neighbor list builds = 0 Dangerous builds = 0 1362 -4040.72405432582 eV 2.58550920968128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01