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 = 4.0900002 4.0900002 4.0900002 Created orthogonal box = (0 -48.393534 0) to (59.269733 48.393534 10.018413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7736838 6.2220259 6.6789423 Created 1659 atoms using lattice units in orthogonal box = (0 -48.393534 0) to (59.269733 48.393534 10.018413) create_atoms CPU = 0.001 seconds 1659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7736838 6.2220259 6.6789423 Created 1683 atoms using lattice units in orthogonal box = (0 -48.393534 0) to (59.269733 48.393534 10.018413) create_atoms CPU = 0.001 seconds 1683 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 15 25 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 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3315 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_128703483589_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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9285.8302 0 -9285.8302 2048.1713 157 0 -9405.8299 0 -9405.8299 -9286.5964 Loop time of 2.67992 on 1 procs for 157 steps with 3315 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 = -9285.83021283319 -9405.82134888912 -9405.82992084294 Force two-norm initial, final = 71.122877 0.29684375 Force max component initial, final = 7.6903055 0.074715104 Final line search alpha, max atom move = 1 0.074715104 Iterations, force evaluations = 157 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5445 | 2.5445 | 2.5445 | 0.0 | 94.95 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 4.17 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01323 | | | 0.49 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9540 ave 9540 max 9540 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: 438202 ave 438202 max 438202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438202 Ave neighs/atom = 132.18763 Neighbor list builds = 8 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.503 | 6.503 | 6.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157 0 -9405.8299 0 -9405.8299 -9286.5964 57471.067 163 0 -9407.4121 0 -9407.4121 -11.626456 56955.646 Loop time of 0.0898412 on 1 procs for 6 steps with 3315 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 = -9405.82992084295 -9407.41211752869 -9407.41214154573 Force two-norm initial, final = 580.43253 0.8500734 Force max component initial, final = 383.88688 0.44973616 Final line search alpha, max atom move = 0.0012342277 0.00055507681 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087484 | 0.087484 | 0.087484 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033917 | 0.00033917 | 0.00033917 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002018 | | | 2.25 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9541 ave 9541 max 9541 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: 438230 ave 438230 max 438230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438230 Ave neighs/atom = 132.19608 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 6.761 | 6.761 | 6.761 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9407.4121 0 -9407.4121 -11.626456 Loop time of 5.72e-07 on 1 procs for 0 steps with 3315 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9601 ave 9601 max 9601 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: 438730 ave 438730 max 438730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438730 Ave neighs/atom = 132.34691 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 = 7.995011 ghost atom cutoff = 7.995011 binsize = 3.9975055, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.995011000293092 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) = 6.761 | 6.761 | 6.761 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 -9407.4121 -9407.4121 59.125232 96.322387 10.000845 -11.626456 -11.626456 -11.015973 -12.590451 -11.272943 2.6347289 2405.5509 Loop time of 2.325e-06 on 1 procs for 0 steps with 3315 atoms 301.1% 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 | | 2.325e-06 | | |100.00 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9601 ave 9601 max 9601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219365 ave 219365 max 219365 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438730 ave 438730 max 438730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438730 Ave neighs/atom = 132.34691 Neighbor list builds = 0 Dangerous builds = 0 3315 -9407.41205484937 eV 2.63472889700975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02