LAMMPS (2 Aug 2023 - Update 1) 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 = 3.6149601 3.6149601 3.6149601 Created orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9869427 5.4993581 5.9032052 Created 1664 atoms using lattice units in orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077) create_atoms CPU = 0.001 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9869427 5.4993581 5.9032052 Created 1688 atoms using lattice units in orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077) create_atoms CPU = 0.001 seconds 1688 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3352 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11365.054 0 -11365.054 37405.968 89 0 -11826.6 0 -11826.6 9746.7336 Loop time of 3.70468 on 1 procs for 89 steps with 3352 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 = -11365.0538136457 -11826.5902244402 -11826.5999968489 Force two-norm initial, final = 316.3736 0.32234912 Force max component initial, final = 146.38842 0.042171132 Final line search alpha, max atom move = 1 0.042171132 Iterations, force evaluations = 89 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5448 | 3.5448 | 3.5448 | 0.0 | 95.68 Neigh | 0.14079 | 0.14079 | 0.14079 | 0.0 | 3.80 Comm | 0.0097462 | 0.0097462 | 0.0097462 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009378 | | | 0.25 Nlocal: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14915 ave 14915 max 14915 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: 1.09514e+06 ave 1.09514e+06 max 1.09514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1095138 Ave neighs/atom = 326.71181 Neighbor list builds = 5 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -11826.6 0 -11826.6 9746.7336 39681.659 97 0 -11828.063 0 -11828.063 -220.22161 39963.083 Loop time of 0.21938 on 1 procs for 8 steps with 3352 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 = -11826.599996849 -11828.0511931375 -11828.0630156649 Force two-norm initial, final = 461.04072 9.631466 Force max component initial, final = 399.38324 6.5731214 Final line search alpha, max atom move = 4.4084515e-05 0.00028977287 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21663 | 0.21663 | 0.21663 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005241 | 0.0005241 | 0.0005241 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002224 | | | 1.01 Nlocal: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14920 ave 14920 max 14920 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: 1.09417e+06 ave 1.09417e+06 max 1.09417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1094168 Ave neighs/atom = 326.42243 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.87 | 12.87 | 12.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11828.063 0 -11828.063 -220.22161 Loop time of 8.41e-07 on 1 procs for 0 steps with 3352 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14920 ave 14920 max 14920 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: 1.08099e+06 ave 1.08099e+06 max 1.08099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080990 Ave neighs/atom = 322.49105 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.87 | 12.87 | 12.87 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 -11828.063 -11828.063 52.401112 86.213564 8.8459174 -220.22161 -220.22161 -218.36584 -179.03786 -263.26115 2.3894885 2074.2857 Loop time of 6.61e-07 on 1 procs for 0 steps with 3352 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 3352 ave 3352 max 3352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14920 ave 14920 max 14920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540495 ave 540495 max 540495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.08099e+06 ave 1.08099e+06 max 1.08099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080990 Ave neighs/atom = 322.49105 Neighbor list builds = 0 Dangerous builds = 0 3352 -11828.0630156649 eV 2.38948847068984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04