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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0 -47.824807 0) to (58.573187 47.824807 9.9006756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6940785 6.1489037 6.6004504 Created 1660 atoms using lattice units in orthogonal box = (0 -47.824807 0) to (58.573187 47.824807 9.9006756) create_atoms CPU = 0.007 seconds 1660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6940785 6.1489037 6.6004504 Created 1684 atoms using lattice units in orthogonal box = (0 -47.824807 0) to (58.573187 47.824807 9.9006756) create_atoms CPU = 0.006 seconds 1684 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 20 32 4 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3342 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_332211522050_002#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.16 | 5.16 | 5.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10819.319 0 -10819.319 20916.184 50 0 -11223.337 0 -11223.337 1586.8783 Loop time of 10.7113 on 1 procs for 50 steps with 3342 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10819.3187058671 -11223.3332995334 -11223.3373571148 Force two-norm initial, final = 265.75005 0.48627782 Force max component initial, final = 24.907684 0.10325955 Final line search alpha, max atom move = 0.095676455 0.009879508 Iterations, force evaluations = 50 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 98.91 Neigh | 0.06679 | 0.06679 | 0.06679 | 0.0 | 0.62 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03252 | | | 0.30 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6544 ave 6544 max 6544 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: 179024 ave 179024 max 179024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179024 Ave neighs/atom = 53.567923 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11223.337 0 -11223.337 1586.8783 55468.561 55 0 -11223.605 0 -11223.605 45.885026 55574.752 Loop time of 0.712348 on 1 procs for 5 steps with 3342 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11223.3373571148 -11223.6028438375 -11223.6051425478 Force two-norm initial, final = 141.39264 4.0033234 Force max component initial, final = 136.53099 3.5456168 Final line search alpha, max atom move = 6.6036625e-05 0.00023414056 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70519 | 0.70519 | 0.70519 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010323 | 0.0010323 | 0.0010323 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006129 | | | 0.86 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6582 ave 6582 max 6582 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: 179174 ave 179174 max 179174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179174 Ave neighs/atom = 53.612807 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 20 33 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11223.605 0 -11223.605 45.885026 Loop time of 6.655e-06 on 1 procs for 0 steps with 3342 atoms 315.6% 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 | | 6.655e-06 | | |100.00 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 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: 179132 ave 179132 max 179132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179132 Ave neighs/atom = 53.600239 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 20 33 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.411 | 5.411 | 5.411 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 -11223.605 -11223.605 58.552995 96.038741 9.8828446 45.885026 45.885026 -1.5964652 102.6332 36.618347 2.523955 1944.8296 Loop time of 6.715e-06 on 1 procs for 0 steps with 3342 atoms 312.7% 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 | | 6.715e-06 | | |100.00 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89566 ave 89566 max 89566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179132 ave 179132 max 179132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179132 Ave neighs/atom = 53.600239 Neighbor list builds = 0 Dangerous builds = 0 3342 -11223.6051425478 eV 2.52395497421068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12