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 = 3.8848589 3.8848589 3.8848589 Created orthogonal box = (0 -44.633631 0) to (31.560743 44.633631 5.4940201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.694703 6.0864042 5.4940201 Created 528 atoms using lattice units in orthogonal box = (0 -44.633631 0) to (31.560743 44.633631 5.4940201) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.694703 6.0864042 5.4940201 Created 532 atoms using lattice units in orthogonal box = (0 -44.633631 0) to (31.560743 44.633631 5.4940201) create_atoms CPU = 0.000 seconds 532 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 9 25 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 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1048 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_114797992931_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 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4038.5671 0 -4038.5671 -222.6337 56 0 -4088.39 0 -4088.39 -9090.8539 Loop time of 0.234609 on 1 procs for 56 steps with 1048 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4038.56705267063 -4088.38688243781 -4088.38997186921 Force two-norm initial, final = 24.717887 0.29660154 Force max component initial, final = 4.8506482 0.047149398 Final line search alpha, max atom move = 1 0.047149398 Iterations, force evaluations = 56 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22358 | 0.22358 | 0.22358 | 0.0 | 95.30 Neigh | 0.0076104 | 0.0076104 | 0.0076104 | 0.0 | 3.24 Comm | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00148 | | | 0.63 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 134888 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 128.70992 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -4088.39 0 -4088.39 -9090.8539 15478.529 60 0 -4088.6135 0 -4088.6135 -538.22535 15416.195 Loop time of 0.0179783 on 1 procs for 4 steps with 1048 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4088.38997186922 -4088.61100635062 -4088.61345591312 Force two-norm initial, final = 154.42672 9.4754916 Force max component initial, final = 102.70054 7.4657226 Final line search alpha, max atom move = 0.00013218268 0.00098683921 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017312 | 0.017312 | 0.017312 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013749 | 0.00013749 | 0.00013749 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005285 | | | 2.94 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 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: 134336 ave 134336 max 134336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134336 Ave neighs/atom = 128.18321 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 5.204 | 5.204 | 5.204 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4088.6135 0 -4088.6135 -538.22535 Loop time of 7.22e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 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: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135056 Ave neighs/atom = 128.87023 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 5.204 | 5.204 | 5.204 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 -4088.6135 -4088.6135 31.57857 89.015718 5.48426 -538.22535 -538.22535 -342.2199 -773.7123 -498.74385 2.5167563 476.32192 Loop time of 4.41e-07 on 1 procs for 0 steps with 1048 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67528 ave 67528 max 67528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135056 Ave neighs/atom = 128.87023 Neighbor list builds = 0 Dangerous builds = 0 1048 -4088.61345591312 eV 2.51675628682346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00