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 -97.992241 0) to (60.007747 97.992241 12.123396) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9396714 6.9994458 8.0822638 Created 2352 atoms using lattice units in orthogonal box = (0 -97.992241 0) to (60.007747 97.992241 12.123396) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9396714 6.9994458 8.0822638 Created 2358 atoms using lattice units in orthogonal box = (0 -97.992241 0) to (60.007747 97.992241 12.123396) create_atoms CPU = 0.001 seconds 2358 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 40 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 30 atoms, new total = 4680 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 40 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9142.9626 0 -9142.9626 5295.2513 78 0 -9432.2056 0 -9432.2056 -661.80708 Loop time of 1.83498 on 1 procs for 78 steps with 4680 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 = -9142.96261453769 -9432.19695452295 -9432.20557951032 Force two-norm initial, final = 270.02328 0.1570316 Force max component initial, final = 49.508558 0.02144363 Final line search alpha, max atom move = 1 0.02144363 Iterations, force evaluations = 78 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.743 | 1.743 | 1.743 | 0.0 | 94.99 Neigh | 0.076301 | 0.076301 | 0.076301 | 0.0 | 4.16 Comm | 0.0066678 | 0.0066678 | 0.0066678 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009018 | | | 0.49 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13236 ave 13236 max 13236 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: 625416 ave 625416 max 625416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625416 Ave neighs/atom = 133.6359 Neighbor list builds = 4 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 40 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -9432.2056 0 -9432.2056 -661.80708 142578.25 81 0 -9432.2703 0 -9432.2703 -7.3771738 142368.55 Loop time of 0.0966831 on 1 procs for 3 steps with 4680 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 = -9432.20557951029 -9432.26969560989 -9432.27028043563 Force two-norm initial, final = 105.21295 1.1500941 Force max component initial, final = 76.491414 0.69879267 Final line search alpha, max atom move = 0.00027491129 0.00019210599 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094816 | 0.094816 | 0.094816 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031452 | 0.00031452 | 0.00031452 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001552 | | | 1.61 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13125 ave 13125 max 13125 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: 624732 ave 624732 max 624732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624732 Ave neighs/atom = 133.48974 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 40 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) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9432.2703 0 -9432.2703 -7.3771738 Loop time of 6.72e-07 on 1 procs for 0 steps with 4680 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13291 ave 13291 max 13291 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: 624840 ave 624840 max 624840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624840 Ave neighs/atom = 133.51282 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 40 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) = 11.09 | 11.09 | 11.09 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 -9432.2703 -9432.2703 59.95798 196.1164 12.107463 -7.3771738 -7.3771738 -7.8574985 -6.8417493 -7.4322735 3.1442191 3307.0556 Loop time of 5.21e-07 on 1 procs for 0 steps with 4680 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: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13291 ave 13291 max 13291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312420 ave 312420 max 312420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 624840 ave 624840 max 624840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 624840 Ave neighs/atom = 133.51282 Neighbor list builds = 0 Dangerous builds = 0 4680 -9432.27502258117 eV 3.14421912171442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02