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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -56.027607 0) to (15.248783 56.027607 9.9826718) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5351927 6.2252896 6.6551145 Created 503 atoms using lattice units in orthogonal box = (0 -56.027607 0) to (15.248783 56.027607 9.9826718) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5351927 6.2252896 6.6551145 Created 507 atoms using lattice units in orthogonal box = (0 -56.027607 0) to (15.248783 56.027607 9.9826718) create_atoms CPU = 0.000 seconds 507 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 3 22 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1008 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_861893969202_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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2235.3003 0 -2235.3003 73676.185 54 0 -2979.1605 0 -2979.1605 4791.8661 Loop time of 0.550591 on 1 procs for 54 steps with 1008 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 = -2235.30028417166 -2979.15759095967 -2979.16045502902 Force two-norm initial, final = 1020.1447 0.19141063 Force max component initial, final = 219.33873 0.026714337 Final line search alpha, max atom move = 1 0.026714337 Iterations, force evaluations = 54 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51634 | 0.51634 | 0.51634 | 0.0 | 93.78 Neigh | 0.029964 | 0.029964 | 0.029964 | 0.0 | 5.44 Comm | 0.0027456 | 0.0027456 | 0.0027456 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001542 | | | 0.28 Nlocal: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7897 ave 7897 max 7897 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: 319514 ave 319514 max 319514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319514 Ave neighs/atom = 316.97817 Neighbor list builds = 3 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 3 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -2979.1605 0 -2979.1605 4791.8661 17057.448 58 0 -2979.3309 0 -2979.3309 40.041562 17136.508 Loop time of 0.0358064 on 1 procs for 4 steps with 1008 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2979.16045502901 -2979.32855089795 -2979.3308880989 Force two-norm initial, final = 96.657337 1.6189896 Force max component initial, final = 72.21802 1.4673096 Final line search alpha, max atom move = 9.7858185e-05 0.00014358826 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035097 | 0.035097 | 0.035097 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015999 | 0.00015999 | 0.00015999 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000549 | | | 1.53 Nlocal: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7897 ave 7897 max 7897 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: 319484 ave 319484 max 319484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319484 Ave neighs/atom = 316.94841 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.149 | 6.149 | 6.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2979.3309 0 -2979.3309 40.041562 Loop time of 5.71e-07 on 1 procs for 0 steps with 1008 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7865 ave 7865 max 7865 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: 319200 ave 319200 max 319200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319200 Ave neighs/atom = 316.66667 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 6.149 | 6.149 | 6.149 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 -2979.3309 -2979.3309 15.280692 112.40262 9.977066 40.041562 40.041562 -51.141442 137.61133 33.654802 2.6330278 485.82244 Loop time of 4.61e-07 on 1 procs for 0 steps with 1008 atoms 433.8% 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 | | 4.61e-07 | | |100.00 Nlocal: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7865 ave 7865 max 7865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319200 ave 319200 max 319200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319200 Ave neighs/atom = 316.66667 Neighbor list builds = 0 Dangerous builds = 0 1008 -2979.3308880989 eV 2.63302778914459 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00