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 = 4.1605398 4.1605398 4.1605398 Created orthogonal box = (0 -50.271994 0) to (61.570367 50.271994 10.1912) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9040078 6.1979171 6.7941331 Created 1748 atoms using lattice units in orthogonal box = (0 -50.271994 0) to (61.570367 50.271994 10.1912) create_atoms CPU = 0.001 seconds 1748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9040078 6.1979171 6.7941331 Created 1754 atoms using lattice units in orthogonal box = (0 -50.271994 0) to (61.570367 50.271994 10.1912) create_atoms CPU = 0.001 seconds 1754 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 15 24 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 3478 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 6.609 | 6.609 | 6.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7674.7219 0 -7674.7219 105513.94 105 0 -10297.394 0 -10297.394 -5821.2355 Loop time of 1.96631 on 1 procs for 105 steps with 3478 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 = -7674.72186458445 -10297.3842241659 -10297.3944805105 Force two-norm initial, final = 3506.7263 0.2827312 Force max component initial, final = 679.00052 0.042727498 Final line search alpha, max atom move = 1 0.042727498 Iterations, force evaluations = 105 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8704 | 1.8704 | 1.8704 | 0.0 | 95.12 Neigh | 0.080851 | 0.080851 | 0.080851 | 0.0 | 4.11 Comm | 0.0065686 | 0.0065686 | 0.0065686 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008537 | | | 0.43 Nlocal: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10729 ave 10729 max 10729 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: 493720 ave 493720 max 493720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493720 Ave neighs/atom = 141.95515 Neighbor list builds = 5 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.988 | 6.988 | 6.988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -10297.394 0 -10297.394 -5821.2355 63088.93 110 0 -10298.188 0 -10298.188 189.00135 62719.186 Loop time of 0.0826721 on 1 procs for 5 steps with 3478 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 = -10297.3944805105 -10298.1843352093 -10298.1876403379 Force two-norm initial, final = 406.5873 15.784456 Force max component initial, final = 292.43021 11.389748 Final line search alpha, max atom move = 5.1472404e-05 0.00058625771 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081118 | 0.081118 | 0.081118 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001304 | | | 1.58 Nlocal: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10515 ave 10515 max 10515 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: 492456 ave 492456 max 492456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492456 Ave neighs/atom = 141.59172 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10298.188 0 -10298.188 189.00135 Loop time of 5.61e-07 on 1 procs for 0 steps with 3478 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10515 ave 10515 max 10515 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: 493536 ave 493536 max 493536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493536 Ave neighs/atom = 141.90224 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 7.253 | 7.253 | 7.253 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 -10298.188 -10298.188 61.466146 100.12692 10.190924 189.00135 189.00135 290.46131 -2.436598 278.97933 2.7148861 1893.5803 Loop time of 6.01e-07 on 1 procs for 0 steps with 3478 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 3478 ave 3478 max 3478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10515 ave 10515 max 10515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246768 ave 246768 max 246768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 493536 ave 493536 max 493536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493536 Ave neighs/atom = 141.90224 Neighbor list builds = 0 Dangerous builds = 0 3478 -10298.1876403379 eV 2.71488608434423 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02