LAMMPS (30 Jul 2021) 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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -35.231126 0.0000000) to (8.3040560 35.231126 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5360373 5.8718543 4.7943490 Created 72 atoms using lattice units in orthogonal box = (0.0000000 -35.231126 0.0000000) to (8.3040560 35.231126 4.7943490) create_atoms CPU = 0.001 seconds 72 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5360373 5.8718543 4.7943490 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -35.231126 0.0000000) to (8.3040560 35.231126 4.7943490) create_atoms CPU = 0.000 seconds 74 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 7 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 146 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_959249795837_003#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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.407 | 5.407 | 5.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 18199.453 0 18199.453 55674901 300 0 -5251.6372 0 -5251.6372 305854.62 Loop time of 2.1361 on 1 procs for 300 steps with 146 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 18199.4528256674 -5251.63256346329 -5251.63717040199 Force two-norm initial, final = 83650.412 1.4297480 Force max component initial, final = 34481.396 0.59167314 Final line search alpha, max atom move = 0.11358100 0.067202828 Iterations, force evaluations = 300 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9736 | 1.9736 | 1.9736 | 0.0 | 92.39 Neigh | 0.07884 | 0.07884 | 0.07884 | 0.0 | 3.69 Comm | 0.065624 | 0.065624 | 0.065624 | 0.0 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01799 | | | 0.84 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13426.0 ave 13426 max 13426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274796.0 ave 274796 max 274796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274796 Ave neighs/atom = 1882.1644 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -5251.6372 0 -5251.6372 305854.62 2805.2814 412 0 -5305.5438 0 -5305.5438 759.82063 2823.9225 Loop time of 0.572328 on 1 procs for 112 steps with 146 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5251.63717040199 -5305.54005481812 -5305.54384459642 Force two-norm initial, final = 2103.1489 10.708688 Force max component initial, final = 1437.4025 3.9997158 Final line search alpha, max atom move = 4.2577370e-05 0.00017029738 Iterations, force evaluations = 112 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48429 | 0.48429 | 0.48429 | 0.0 | 84.62 Neigh | 0.021369 | 0.021369 | 0.021369 | 0.0 | 3.73 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05244 | | | 9.16 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272960.0 ave 272960 max 272960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272960 Ave neighs/atom = 1869.5890 Neighbor list builds = 2 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5305.5438 0 -5305.5438 759.82063 Loop time of 2.285e-06 on 1 procs for 0 steps with 146 atoms 131.3% 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 | | 2.285e-06 | | |100.00 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273182.0 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 1871.1096 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 1 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.546 | 5.546 | 5.546 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 -5305.5438 -5305.5438 7.9873684 72.429845 4.8812551 759.82063 759.82063 1325.6571 2332.6402 -1378.8354 2.7822646 1150.9396 Loop time of 2.52e-06 on 1 procs for 0 steps with 146 atoms 238.1% 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 | | 2.52e-06 | | |100.00 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136591.0 ave 136591 max 136591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273182.0 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 1871.1096 Neighbor list builds = 0 Dangerous builds = 0 146 -5305.5438445964 eV 2.78226460308384 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02