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 = 4.9493556 4.9493556 4.9493556 Created orthogonal box = (0 -51.909279 0) to (63.575623 51.909279 12.123396) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.091443 7.5504406 8.0822638 Created 1315 atoms using lattice units in orthogonal box = (0 -51.909279 0) to (63.575623 51.909279 12.123396) create_atoms CPU = 0.001 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.091443 7.5504406 8.0822638 Created 1321 atoms using lattice units in orthogonal box = (0 -51.909279 0) to (63.575623 51.909279 12.123396) create_atoms CPU = 0.001 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 13 22 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 9.825618267059326 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2636 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_116920074573_005#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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 6.023 | 6.023 | 6.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4593.3675 0 -4593.3675 24994.137 64 0 -5305.9987 0 -5305.9987 2142.391 Loop time of 0.93537 on 1 procs for 64 steps with 2636 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4593.36748229511 -5305.99426828375 -5305.99868807004 Force two-norm initial, final = 499.36712 0.10850879 Force max component initial, final = 81.744393 0.016544431 Final line search alpha, max atom move = 1 0.016544431 Iterations, force evaluations = 64 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90442 | 0.90442 | 0.90442 | 0.0 | 96.69 Neigh | 0.022845 | 0.022845 | 0.022845 | 0.0 | 2.44 Comm | 0.0035722 | 0.0035722 | 0.0035722 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004527 | | | 0.48 Nlocal: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 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: 354526 ave 354526 max 354526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354526 Ave neighs/atom = 134.49393 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.022 | 6.022 | 6.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5305.9987 0 -5305.9987 2142.391 80018.406 70 0 -5306.3639 0 -5306.3639 -24.300391 80409.204 Loop time of 0.0720263 on 1 procs for 6 steps with 2636 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5305.99868807005 -5306.35896942199 -5306.36386591736 Force two-norm initial, final = 191.94874 2.5555905 Force max component initial, final = 145.82431 2.1436792 Final line search alpha, max atom move = 6.4700724e-05 0.0001386976 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070452 | 0.070452 | 0.070452 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024855 | 0.00024855 | 0.00024855 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001326 | | | 1.84 Nlocal: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 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: 354202 ave 354202 max 354202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354202 Ave neighs/atom = 134.37102 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 6.259 | 6.259 | 6.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5306.3639 0 -5306.3639 -24.300391 Loop time of 8.72e-07 on 1 procs for 0 steps with 2636 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 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: 353058 ave 353058 max 353058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353058 Ave neighs/atom = 133.93703 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 6.259 | 6.259 | 6.259 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 -5306.3639 -5306.3639 63.518817 104.35698 12.130588 -24.300391 -24.300391 -2.6336509 -27.528759 -42.738764 3.2284312 3795.008 Loop time of 6.21e-07 on 1 procs for 0 steps with 2636 atoms 483.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176529 ave 176529 max 176529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353058 ave 353058 max 353058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353058 Ave neighs/atom = 133.93703 Neighbor list builds = 0 Dangerous builds = 0 2636 -5306.3665369207 eV 3.22843120088039 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01