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 = 4.0860001 4.0860001 4.0860001 Created orthogonal box = (0 -66.389643 0) to (23.472283 66.389643 5.7784767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4015319 5.0295184 5.7784767 Created 528 atoms using lattice units in orthogonal box = (0 -66.389643 0) to (23.472283 66.389643 5.7784767) create_atoms CPU = 0.000 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4015319 5.0295184 5.7784767 Created 530 atoms using lattice units in orthogonal box = (0 -66.389643 0) to (23.472283 66.389643 5.7784767) create_atoms CPU = 0.000 seconds 530 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 38 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 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1058 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_212700056563_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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3031.7267 0 -3031.7267 16641.626 77 0 -3128.6671 0 -3128.6671 9070.0094 Loop time of 0.278833 on 1 procs for 77 steps with 1058 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 = -3031.72668799888 -3128.66399729567 -3128.66706907669 Force two-norm initial, final = 67.709972 0.17480939 Force max component initial, final = 14.243183 0.046633292 Final line search alpha, max atom move = 1 0.046633292 Iterations, force evaluations = 77 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26824 | 0.26824 | 0.26824 | 0.0 | 96.20 Neigh | 0.0058569 | 0.0058569 | 0.0058569 | 0.0 | 2.10 Comm | 0.0026302 | 0.0026302 | 0.0026302 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00211 | | | 0.76 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077 ave 5077 max 5077 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: 82844 ave 82844 max 82844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82844 Ave neighs/atom = 78.302457 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -3128.6671 0 -3128.6671 9070.0094 18009.392 87 0 -3129.2258 0 -3129.2258 -110.13047 18145.325 Loop time of 0.0286258 on 1 procs for 10 steps with 1058 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 = -3128.66706907669 -3129.22339908489 -3129.225757986 Force two-norm initial, final = 182.95752 2.2069074 Force max component initial, final = 140.11111 1.4243927 Final line search alpha, max atom move = 0.00012392483 0.00017651762 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0245 | 0.0245 | 0.0245 | 0.0 | 85.59 Neigh | 0.0028453 | 0.0028453 | 0.0028453 | 0.0 | 9.94 Comm | 0.00027543 | 0.00027543 | 0.00027543 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001005 | | | 3.51 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 82636 ave 82636 max 82636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82636 Ave neighs/atom = 78.10586 Neighbor list builds = 1 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.825 | 4.825 | 4.825 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3129.2258 0 -3129.2258 -110.13047 Loop time of 6.01e-07 on 1 procs for 0 steps with 1058 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 82616 ave 82616 max 82616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82616 Ave neighs/atom = 78.086957 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.825 | 4.825 | 4.825 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 -3129.2258 -3129.2258 23.466932 134.01756 5.7696136 -110.13047 -110.13047 -111.38902 -126.9424 -92.059985 2.729938 825.53502 Loop time of 5.01e-07 on 1 procs for 0 steps with 1058 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41308 ave 41308 max 41308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82616 ave 82616 max 82616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82616 Ave neighs/atom = 78.086957 Neighbor list builds = 0 Dangerous builds = 0 1058 -3129.22575798599 eV 2.72993802524679 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00