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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -46.466732 0) to (32.856941 46.466732 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6097217 6.2333421 5.1313921 Created 656 atoms using lattice units in orthogonal box = (0 -46.466732 0) to (32.856941 46.466732 5.1313921) create_atoms CPU = 0.001 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6097217 6.2333421 5.1313921 Created 660 atoms using lattice units in orthogonal box = (0 -46.466732 0) to (32.856941 46.466732 5.1313921) create_atoms CPU = 0.001 seconds 660 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 = 7 19 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 = 1316 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 = 7 19 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) = 6.315 | 6.315 | 6.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5360.028 0 -5360.028 45822.551 497 0 -5595.8652 0 -5595.8652 -14355.886 Loop time of 8.63189 on 1 procs for 497 steps with 1316 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 = -5360.02804296016 -5595.85976893792 -5595.86520063609 Force two-norm initial, final = 188.26818 0.24394075 Force max component initial, final = 35.801406 0.020017999 Final line search alpha, max atom move = 1 0.020017999 Iterations, force evaluations = 497 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4728 | 8.4728 | 8.4728 | 0.0 | 98.16 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 1.23 Comm | 0.033007 | 0.033007 | 0.033007 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01974 | | | 0.23 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10987 ave 10987 max 10987 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: 432400 ave 432400 max 432400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432400 Ave neighs/atom = 328.57143 Neighbor list builds = 12 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 = 7 19 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 : 497 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) = 6.312 | 6.312 | 6.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -5595.8652 0 -5595.8652 -14355.886 15668.754 535 0 -5614.5744 0 -5614.5744 43.110203 15481.154 Loop time of 0.355084 on 1 procs for 38 steps with 1316 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 = -5595.86520063608 -5614.57408478161 -5614.57439723534 Force two-norm initial, final = 842.28152 2.3138371 Force max component initial, final = 785.8567 1.4267863 Final line search alpha, max atom move = 0.00045302201 0.00064636561 Iterations, force evaluations = 38 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34036 | 0.34036 | 0.34036 | 0.0 | 95.85 Neigh | 0.0080583 | 0.0080583 | 0.0080583 | 0.0 | 2.27 Comm | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005317 | | | 1.50 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11178 ave 11178 max 11178 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: 435680 ave 435680 max 435680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435680 Ave neighs/atom = 331.06383 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 20 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) = 6.453 | 6.453 | 6.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5614.5744 0 -5614.5744 43.110203 Loop time of 7.22e-07 on 1 procs for 0 steps with 1316 atoms 138.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11329 ave 11329 max 11329 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: 436192 ave 436192 max 436192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436192 Ave neighs/atom = 331.45289 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 = 7 20 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) = 6.453 | 6.453 | 6.453 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 -5614.5744 -5614.5744 33.007544 94.829074 4.9459372 43.110203 43.110203 148.33788 2.2718312 -21.279099 2.4069761 2577.3531 Loop time of 6.11e-07 on 1 procs for 0 steps with 1316 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 1316 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11329 ave 11329 max 11329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218096 ave 218096 max 218096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436192 ave 436192 max 436192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436192 Ave neighs/atom = 331.45289 Neighbor list builds = 0 Dangerous builds = 0 1316 -5614.57439723536 eV 2.40697609857684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09