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 = 3.5618363 3.5618363 3.5618363 Created orthogonal box = (0 -37.356855 0) to (45.752616 37.356855 8.7246816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8230603 5.4337243 5.8164544 Created 1315 atoms using lattice units in orthogonal box = (0 -37.356855 0) to (45.752616 37.356855 8.7246816) create_atoms CPU = 0.006 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8230603 5.4337243 5.8164544 Created 1321 atoms using lattice units in orthogonal box = (0 -37.356855 0) to (45.752616 37.356855 8.7246816) create_atoms CPU = 0.005 seconds 1321 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 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 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2612 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_322509103239_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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 6.924 | 6.924 | 6.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9426.3943 0 -9426.3943 43660.757 90 0 -10213.858 0 -10213.858 -12995.361 Loop time of 7.53282 on 1 procs for 90 steps with 2612 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9426.39430931574 -10213.8489777217 -10213.8584433836 Force two-norm initial, final = 703.27938 0.41797303 Force max component initial, final = 127.26318 0.073476852 Final line search alpha, max atom move = 1 0.073476852 Iterations, force evaluations = 90 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2262 | 7.2262 | 7.2262 | 0.0 | 95.93 Neigh | 0.22778 | 0.22778 | 0.22778 | 0.0 | 3.02 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04321 | | | 0.57 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10335 ave 10335 max 10335 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: 580694 ave 580694 max 580694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580694 Ave neighs/atom = 222.31776 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.926 | 6.926 | 6.926 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -10213.858 0 -10213.858 -12995.361 29823.995 96 0 -10215.144 0 -10215.144 68.439076 29597.636 Loop time of 0.440502 on 1 procs for 6 steps with 2612 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10213.8584433836 -10215.1435315004 -10215.1439289133 Force two-norm initial, final = 457.34763 2.4279086 Force max component initial, final = 339.51605 1.9464625 Final line search alpha, max atom move = 0.00016372025 0.00031867533 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43033 | 0.43033 | 0.43033 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021747 | 0.0021747 | 0.0021747 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007996 | | | 1.82 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10451 ave 10451 max 10451 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: 580926 ave 580926 max 580926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580926 Ave neighs/atom = 222.40658 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 7.178 | 7.178 | 7.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10215.144 0 -10215.144 68.439076 Loop time of 6.395e-06 on 1 procs for 0 steps with 2612 atoms 203.3% 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 | | 6.395e-06 | | |100.00 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10465 ave 10465 max 10465 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: 582500 ave 582500 max 582500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582500 Ave neighs/atom = 223.00919 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 7.178 | 7.178 | 7.178 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 -10215.144 -10215.144 45.553285 74.417377 8.7309795 68.439076 68.439076 104.90668 40.022658 60.387888 2.2847028 1891.618 Loop time of 7.026e-06 on 1 procs for 0 steps with 2612 atoms 327.4% 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 | | 7.026e-06 | | |100.00 Nlocal: 2612 ave 2612 max 2612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10465 ave 10465 max 10465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291250 ave 291250 max 291250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582500 ave 582500 max 582500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582500 Ave neighs/atom = 223.00919 Neighbor list builds = 0 Dangerous builds = 0 2612 -10215.1439289133 eV 2.28470279562777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09