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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4119048 4.4499064 5.1383093 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4119048 4.4499064 5.1383093 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) create_atoms CPU = 0.001 seconds 1182 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 37 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2358 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_486450342170_001#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.236 | 5.236 | 5.236 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14741.559 0 -14741.559 137873.82 63 0 -15983.931 0 -15983.931 15782.212 Loop time of 7.40162 on 1 procs for 63 steps with 2358 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 = -14741.5585385926 -15983.9158177699 -15983.9308144808 Force two-norm initial, final = 782.74507 0.74809802 Force max component initial, final = 79.199402 0.044249387 Final line search alpha, max atom move = 0.59972020 0.026537251 Iterations, force evaluations = 63 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3663 | 7.3663 | 7.3663 | 0.0 | 99.52 Neigh | 0.014146 | 0.014146 | 0.014146 | 0.0 | 0.19 Comm | 0.0088607 | 0.0088607 | 0.0088607 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0123 | | | 0.17 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7659.00 ave 7659 max 7659 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: 158196.0 ave 158196 max 158196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158196 Ave neighs/atom = 67.089059 Neighbor list builds = 1 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 37 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -15983.931 0 -15983.931 15782.212 36636.582 72 0 -15986.564 0 -15986.564 -42.427497 36853.667 Loop time of 0.727306 on 1 procs for 9 steps with 2358 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 = -15983.9308144808 -15986.5639606998 -15986.564078905 Force two-norm initial, final = 765.11754 2.2775538 Force max component initial, final = 720.23873 1.2130357 Final line search alpha, max atom move = 0.00038793289 0.00047057645 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72227 | 0.72227 | 0.72227 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069126 | 0.00069126 | 0.00069126 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004343 | | | 0.60 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584.00 ave 7584 max 7584 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: 155460.0 ave 155460 max 155460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155460 Ave neighs/atom = 65.928753 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.373 | 5.373 | 5.373 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15986.564 0 -15986.564 -42.427497 Loop time of 2.244e-06 on 1 procs for 0 steps with 2358 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 | | 2.244e-06 | | |100.00 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 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: 154128.0 ave 154128 max 154128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154128 Ave neighs/atom = 65.363868 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 37 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.373 | 5.373 | 5.373 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 -15986.564 -15986.564 38.108835 125.57431 7.7011262 -42.427497 -42.427497 -52.678616 -43.58219 -31.021685 2.4091674 1217.9842 Loop time of 2.22e-06 on 1 procs for 0 steps with 2358 atoms 225.2% 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 | | 2.22e-06 | | |100.00 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562.00 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77064.0 ave 77064 max 77064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154128.0 ave 154128 max 154128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154128 Ave neighs/atom = 65.363868 Neighbor list builds = 0 Dangerous builds = 0 2358 -15986.564078905 eV 2.40916735529229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08