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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -33.925277 0.0000000) to (41.546298 33.925277 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7481484 4.3614528 4.6817374 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.925277 0.0000000) to (41.546298 33.925277 7.0226061) create_atoms CPU = 0.001 seconds 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7481484 4.3614528 4.6817374 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.925277 0.0000000) to (41.546298 33.925277 7.0226061) create_atoms CPU = 0.001 seconds 844 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 1654 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_715003088863_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.546 | 5.546 | 5.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6546.1052 0 -6546.1052 1498.3039 504 0 -6661.335 0 -6661.335 -79592.742 Loop time of 11.2949 on 1 procs for 504 steps with 1654 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 = -6546.10517615873 -6661.32841899563 -6661.33499541819 Force two-norm initial, final = 40.115361 0.29768420 Force max component initial, final = 7.7632730 0.064615450 Final line search alpha, max atom move = 0.54473859 0.035198529 Iterations, force evaluations = 504 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.113 | 11.113 | 11.113 | 0.0 | 98.39 Neigh | 0.06371 | 0.06371 | 0.06371 | 0.0 | 0.56 Comm | 0.057868 | 0.057868 | 0.057868 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06062 | | | 0.54 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068.00 ave 7068 max 7068 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: 254498.0 ave 254498 max 254498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254498 Ave neighs/atom = 153.86820 Neighbor list builds = 4 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 504 0 -6661.335 0 -6661.335 -79592.742 19796.301 570 0 -6710.7664 0 -6710.7664 -7372.2636 18146.116 Loop time of 0.858097 on 1 procs for 66 steps with 1654 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 = -6661.33499541818 -6710.76222337315 -6710.76637450638 Force two-norm initial, final = 1585.9629 11.189806 Force max component initial, final = 1123.6665 7.9166072 Final line search alpha, max atom move = 0.00013796702 0.0010922307 Iterations, force evaluations = 66 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81791 | 0.81791 | 0.81791 | 0.0 | 95.32 Neigh | 0.015344 | 0.015344 | 0.015344 | 0.0 | 1.79 Comm | 0.0038423 | 0.0038423 | 0.0038423 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.021 | | | 2.45 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7282.00 ave 7282 max 7282 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: 264448.0 ave 264448 max 264448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264448 Ave neighs/atom = 159.88392 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.686 | 5.686 | 5.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6710.7664 0 -6710.7664 -7372.2636 Loop time of 1.797e-06 on 1 procs for 0 steps with 1654 atoms 166.9% 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 | | 1.797e-06 | | |100.00 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460.00 ave 7460 max 7460 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: 270532.0 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270532 Ave neighs/atom = 163.56227 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.686 | 5.686 | 5.686 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 -6710.7664 -6710.7664 39.778329 67.850555 6.7233195 -7372.2636 -7372.2636 669.23704 -23005.907 219.8792 2.2168914 8435.5329 Loop time of 1.93e-06 on 1 procs for 0 steps with 1654 atoms 155.4% 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 | | 1.93e-06 | | |100.00 Nlocal: 1654.00 ave 1654 max 1654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460.00 ave 7460 max 7460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135266.0 ave 135266 max 135266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270532.0 ave 270532 max 270532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270532 Ave neighs/atom = 163.56227 Neighbor list builds = 0 Dangerous builds = 0 1654 -6710.76637450637 eV 2.21689141385225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12