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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 -54.066185 0) to (11.036214 54.066185 12.089566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6217282 7.2088246 8.0597109 Created 240 atoms using lattice units in orthogonal box = (0 -54.066185 0) to (11.036214 54.066185 12.089566) create_atoms CPU = 0.000 seconds 240 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6217282 7.2088246 8.0597109 Created 242 atoms using lattice units in orthogonal box = (0 -54.066185 0) to (11.036214 54.066185 12.089566) create_atoms CPU = 0.000 seconds 242 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 2 16 2 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 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 480 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_370271093517_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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -854.65179 0 -854.65179 21052.371 99 0 -967.12185 0 -967.12185 3182.1287 Loop time of 0.78498 on 1 procs for 99 steps with 480 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -854.651792896698 -967.120973401244 -967.121848619625 Force two-norm initial, final = 171.74685 0.08291747 Force max component initial, final = 46.276957 0.022225561 Final line search alpha, max atom move = 1 0.022225561 Iterations, force evaluations = 99 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76797 | 0.76797 | 0.76797 | 0.0 | 97.83 Neigh | 0.010972 | 0.010972 | 0.010972 | 0.0 | 1.40 Comm | 0.0044685 | 0.0044685 | 0.0044685 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001565 | | | 0.20 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6686 ave 6686 max 6686 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: 181548 ave 181548 max 181548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181548 Ave neighs/atom = 378.225 Neighbor list builds = 2 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -967.12185 0 -967.12185 3182.1287 14427.349 109 0 -967.35463 0 -967.35463 -24.207209 14533.771 Loop time of 0.0572856 on 1 procs for 10 steps with 480 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -967.121848619625 -967.354520852822 -967.35463345423 Force two-norm initial, final = 59.258495 0.50273777 Force max component initial, final = 54.731767 0.34735974 Final line search alpha, max atom move = 0.0017336124 0.00060218714 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050828 | 0.050828 | 0.050828 | 0.0 | 88.73 Neigh | 0.0052373 | 0.0052373 | 0.0052373 | 0.0 | 9.14 Comm | 0.00033421 | 0.00033421 | 0.00033421 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008861 | | | 1.55 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6548 ave 6548 max 6548 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: 181452 ave 181452 max 181452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181452 Ave neighs/atom = 378.025 Neighbor list builds = 1 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.254 | 5.254 | 5.254 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -967.35463 0 -967.35463 -24.207209 Loop time of 5.81e-07 on 1 procs for 0 steps with 480 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6554 ave 6554 max 6554 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: 181484 ave 181484 max 181484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181484 Ave neighs/atom = 378.09167 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.254 | 5.254 | 5.254 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 -967.35463 -967.35463 11.024786 109.12271 12.080726 -24.207209 -24.207209 -20.208495 -14.148828 -38.264304 3.1156296 543.57579 Loop time of 5.21e-07 on 1 procs for 0 steps with 480 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6554 ave 6554 max 6554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90742 ave 90742 max 90742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181484 ave 181484 max 181484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181484 Ave neighs/atom = 378.09167 Neighbor list builds = 0 Dangerous builds = 0 480 -967.35463345423 eV 3.1156295874787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00