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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -38.018843 0.0000000) to (26.883381 38.018843 5.1737092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740848 4.9283685 5.1737092 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -38.018843 0.0000000) to (26.883381 38.018843 5.1737092) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740848 4.9283685 5.1737092 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.018843 0.0000000) to (26.883381 38.018843 5.1737092) create_atoms CPU = 0.001 seconds 440 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 872 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3310.8769 0 -3310.8769 77759.611 107 0 -3488.9145 0 -3488.9145 3242.1424 Loop time of 1.15105 on 1 procs for 107 steps with 872 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 = -3310.87690654689 -3488.91163787396 -3488.91450061009 Force two-norm initial, final = 170.31881 0.14962610 Force max component initial, final = 40.074609 0.010280373 Final line search alpha, max atom move = 1.0000000 0.010280373 Iterations, force evaluations = 107 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 98.09 Neigh | 0.0070105 | 0.0070105 | 0.0070105 | 0.0 | 0.61 Comm | 0.0079953 | 0.0079953 | 0.0079953 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007001 | | | 0.61 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5166.00 ave 5166 max 5166 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: 118928.0 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 136.38532 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -3488.9145 0 -3488.9145 3242.1424 10575.838 769 0 -3525.1727 0 -3525.1727 723.72222 10173.84 Loop time of 5.15627 on 1 procs for 662 steps with 872 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 = -3488.91450061011 -3525.16971382054 -3525.17267261218 Force two-norm initial, final = 289.14806 10.261391 Force max component initial, final = 212.20508 5.6292032 Final line search alpha, max atom move = 0.00022761506 0.0012812914 Iterations, force evaluations = 662 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8756 | 4.8756 | 4.8756 | 0.0 | 94.56 Neigh | 0.090792 | 0.090792 | 0.090792 | 0.0 | 1.76 Comm | 0.034388 | 0.034388 | 0.034388 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1555 | | | 3.02 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202.00 ave 5202 max 5202 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: 124864.0 ave 124864 max 124864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124864 Ave neighs/atom = 143.19266 Neighbor list builds = 12 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3525.1727 0 -3525.1727 723.72222 Loop time of 1.627e-06 on 1 procs for 0 steps with 872 atoms 122.9% 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 | | 1.627e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5218.00 ave 5218 max 5218 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: 125664.0 ave 125664 max 125664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125664 Ave neighs/atom = 144.11009 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.103 | 5.103 | 5.103 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 -3525.1727 -3525.1727 28.106336 62.82021 5.7621065 723.72222 723.72222 602.26157 732.3908 836.51429 2.2610386 2429.4505 Loop time of 1.524e-06 on 1 procs for 0 steps with 872 atoms 196.9% 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 | | 1.524e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5218.00 ave 5218 max 5218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62832.0 ave 62832 max 62832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125664.0 ave 125664 max 125664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125664 Ave neighs/atom = 144.11009 Neighbor list builds = 0 Dangerous builds = 0 872 -3525.17267261218 eV 2.26103857618797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06