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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -33.398560 0.0000000) to (16.697848 33.398560 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9289054 3.9289054 2.8636573 Created 137 atoms using lattice units in orthogonal box = (0.0000000 -33.398560 0.0000000) to (16.697848 33.398560 2.8636573) create_atoms CPU = 0.001 seconds 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9289054 3.9289054 2.8636573 Created 137 atoms using lattice units in orthogonal box = (0.0000000 -33.398560 0.0000000) to (16.697848 33.398560 2.8636573) create_atoms CPU = 0.001 seconds 137 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 ghost atom cutoff = 6 binsize = 3, bins = 6 23 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 268 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_179158257180_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 ghost atom cutoff = 6 binsize = 3, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1136.2391 0 -1136.2391 -1987.0825 29 0 -1142.5218 0 -1142.5218 -15964.301 Loop time of 1.0879 on 1 procs for 29 steps with 268 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 = -1136.23905832577 -1142.5207192934 -1142.5217865214 Force two-norm initial, final = 11.604537 0.10271638 Force max component initial, final = 2.7601818 0.020364176 Final line search alpha, max atom move = 1.0000000 0.020364176 Iterations, force evaluations = 29 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0779 | 1.0779 | 1.0779 | 0.0 | 99.08 Neigh | 0.0033993 | 0.0033993 | 0.0033993 | 0.0 | 0.31 Comm | 0.0034685 | 0.0034685 | 0.0034685 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003103 | | | 0.29 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2497.00 ave 2497 max 2497 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: 17274.0 ave 17274 max 17274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17274 Ave neighs/atom = 64.455224 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 ghost atom cutoff = 6 binsize = 3, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1142.5218 0 -1142.5218 -15964.301 3194.0322 40 0 -1142.7401 0 -1142.7401 -612.2952 3164.4337 Loop time of 0.260079 on 1 procs for 11 steps with 268 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1142.5217865214 -1142.74006967429 -1142.74011364297 Force two-norm initial, final = 49.332552 0.40606658 Force max component initial, final = 44.516939 0.27938799 Final line search alpha, max atom move = 0.0023458146 0.00065539243 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25685 | 0.25685 | 0.25685 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070104 | 0.00070104 | 0.00070104 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002528 | | | 0.97 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2507.00 ave 2507 max 2507 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: 17270.0 ave 17270 max 17270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17270 Ave neighs/atom = 64.440299 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 ghost atom cutoff = 6 binsize = 3, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1142.7401 0 -1142.7401 -612.2952 Loop time of 6.325e-06 on 1 procs for 0 steps with 268 atoms 173.9% 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 | | 6.325e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527.00 ave 2527 max 2527 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: 17292.0 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17292 Ave neighs/atom = 64.522388 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 ghost atom cutoff = 6 binsize = 3, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.555 | 4.555 | 4.555 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 -1142.7401 -1142.7401 16.712795 66.797119 2.834583 -612.2952 -612.2952 141.58286 -2074.6724 96.203924 2.3109646 170.31889 Loop time of 6.705e-06 on 1 procs for 0 steps with 268 atoms 238.6% 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 | | 6.705e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2527.00 ave 2527 max 2527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8646.00 ave 8646 max 8646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17292.0 ave 17292 max 17292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17292 Ave neighs/atom = 64.522388 Neighbor list builds = 0 Dangerous builds = 0 268 -1142.74011364297 eV 2.31096457037261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01