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 = 4.956558 4.956558 4.956558 Created orthogonal box = (0 -51.984819 0) to (63.66814 51.984819 12.141038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.1032178 7.5614282 8.0940253 Created 1317 atoms using lattice units in orthogonal box = (0 -51.984819 0) to (63.66814 51.984819 12.141038) create_atoms CPU = 0.001 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.1032178 7.5614282 8.0940253 Created 1323 atoms using lattice units in orthogonal box = (0 -51.984819 0) to (63.66814 51.984819 12.141038) create_atoms CPU = 0.001 seconds 1323 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 13 21 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 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2616 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_534638645497_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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.069 | 6.069 | 6.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4299.0185 0 -4299.0185 17889.79 79 0 -4970.7209 0 -4970.7209 -1102.2094 Loop time of 0.8338 on 1 procs for 79 steps with 2616 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 = -4299.01847991177 -4970.71630926501 -4970.72086154532 Force two-norm initial, final = 522.11203 0.15999737 Force max component initial, final = 95.903364 0.0111245 Final line search alpha, max atom move = 1 0.0111245 Iterations, force evaluations = 79 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78939 | 0.78939 | 0.78939 | 0.0 | 94.67 Neigh | 0.035546 | 0.035546 | 0.035546 | 0.0 | 4.26 Comm | 0.0040369 | 0.0040369 | 0.0040369 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004829 | | | 0.58 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 367180 ave 367180 max 367180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367180 Ave neighs/atom = 140.35933 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.067 | 6.067 | 6.067 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -4970.7209 0 -4970.7209 -1102.2094 80368.25 84 0 -4971.131 0 -4971.131 -33.526979 80160.382 Loop time of 0.0450775 on 1 procs for 5 steps with 2616 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4970.72086154531 -4971.12968469324 -4971.13102063901 Force two-norm initial, final = 174.9384 3.3135379 Force max component initial, final = 161.20172 2.6287086 Final line search alpha, max atom move = 0.00010716609 0.00028170842 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043708 | 0.043708 | 0.043708 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024213 | 0.00024213 | 0.00024213 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001128 | | | 2.50 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8389 ave 8389 max 8389 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: 367980 ave 367980 max 367980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367980 Ave neighs/atom = 140.66514 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.306 | 6.306 | 6.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4971.131 0 -4971.131 -33.526979 Loop time of 9.22e-07 on 1 procs for 0 steps with 2616 atoms 216.9% 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 | | 9.22e-07 | | |100.00 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8404 ave 8404 max 8404 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: 368466 ave 368466 max 368466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368466 Ave neighs/atom = 140.85092 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.20732 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) = 6.306 | 6.306 | 6.306 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 -4971.131 -4971.131 63.409063 103.87729 12.169924 -33.526979 -33.526979 -38.757126 -52.493688 -9.3301235 3.2533593 4046.5439 Loop time of 6.81e-07 on 1 procs for 0 steps with 2616 atoms 587.4% 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 | | 6.81e-07 | | |100.00 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8404 ave 8404 max 8404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184233 ave 184233 max 184233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368466 ave 368466 max 368466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368466 Ave neighs/atom = 140.85092 Neighbor list builds = 0 Dangerous builds = 0 2616 -4971.13102063901 eV 3.25335933885128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01