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 = 3.9200809 3.9200809 3.9200809 Created orthogonal box = (0 -50.810055 0) to (29.335199 50.810055 6.7897793) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2861141 6.0488161 6.7897793 Created 672 atoms using lattice units in orthogonal box = (0 -50.810055 0) to (29.335199 50.810055 6.7897793) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2861141 6.0488161 6.7897793 Created 676 atoms using lattice units in orthogonal box = (0 -50.810055 0) to (29.335199 50.810055 6.7897793) create_atoms CPU = 0.000 seconds 676 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 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 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1344 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_102190350384_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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7498.0112 0 -7498.0112 37114.079 60 0 -7733.9757 0 -7733.9757 13384.805 Loop time of 0.529194 on 1 procs for 60 steps with 1344 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 = -7498.0112442141 -7733.96883754587 -7733.97570034975 Force two-norm initial, final = 288.67976 0.23001547 Force max component initial, final = 52.715581 0.035446164 Final line search alpha, max atom move = 1 0.035446164 Iterations, force evaluations = 60 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 97.94 Neigh | 0.0058826 | 0.0058826 | 0.0058826 | 0.0 | 1.11 Comm | 0.0028473 | 0.0028473 | 0.0028473 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002184 | | | 0.41 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6746 ave 6746 max 6746 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: 189832 ave 189832 max 189832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189832 Ave neighs/atom = 141.24405 Neighbor list builds = 1 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.105 | 5.105 | 5.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -7733.9757 0 -7733.9757 13384.805 20240.646 67 0 -7734.6743 0 -7734.6743 382.59696 20335.648 Loop time of 0.0418324 on 1 procs for 7 steps with 1344 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 = -7733.97570034994 -7734.6704524431 -7734.6742671547 Force two-norm initial, final = 311.06148 9.2087121 Force max component initial, final = 251.39187 7.9027238 Final line search alpha, max atom move = 0.00018050629 0.0014264914 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040601 | 0.040601 | 0.040601 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022547 | 0.00022547 | 0.00022547 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001006 | | | 2.41 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708 ave 6708 max 6708 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: 189648 ave 189648 max 189648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189648 Ave neighs/atom = 141.10714 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7734.6743 0 -7734.6743 382.59696 Loop time of 5.41e-07 on 1 procs for 0 steps with 1344 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708 ave 6708 max 6708 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: 189224 ave 189224 max 189224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189224 Ave neighs/atom = 140.79167 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.317 | 5.317 | 5.317 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 -7734.6743 -7734.6743 29.340126 102.24405 6.7788811 382.59696 382.59696 230.96618 626.45157 290.37312 2.5174989 827.85906 Loop time of 4.91e-07 on 1 procs for 0 steps with 1344 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 1344 ave 1344 max 1344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708 ave 6708 max 6708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94612 ave 94612 max 94612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189224 ave 189224 max 189224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189224 Ave neighs/atom = 140.79167 Neighbor list builds = 0 Dangerous builds = 0 1344 -7734.6742671547 eV 2.51749894581095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00