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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -30.939329 0.0000000) to (10.313110 30.939329 2.8603420) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9665807 3.9665807 2.8603420 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -30.939329 0.0000000) to (10.313110 30.939329 2.8603420) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9665807 3.9665807 2.8603420 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.939329 0.0000000) to (10.313110 30.939329 2.8603420) create_atoms CPU = 0.001 seconds 79 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 3 16 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 155 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.403 | 4.403 | 4.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -622.65007 0 -622.65007 69922.06 176 0 -668.80831 0 -668.80831 9157.4834 Loop time of 1.14407 on 1 procs for 176 steps with 155 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 = -622.650074835969 -668.807719192833 -668.808306721033 Force two-norm initial, final = 167.73493 0.11014974 Force max component initial, final = 79.894704 0.036374270 Final line search alpha, max atom move = 1.0000000 0.036374270 Iterations, force evaluations = 176 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 96.25 Neigh | 0.008135 | 0.008135 | 0.008135 | 0.0 | 0.71 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01349 | | | 1.18 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797.00 ave 2797 max 2797 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: 25792.0 ave 25792 max 25792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25792 Ave neighs/atom = 166.40000 Neighbor list builds = 2 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.403 | 4.403 | 4.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -668.80831 0 -668.80831 9157.4834 1825.3598 354 0 -678.63376 0 -678.63376 -691.09928 1802.312 Loop time of 0.720108 on 1 procs for 178 steps with 155 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.808306721033 -678.633353341624 -678.633756180334 Force two-norm initial, final = 151.95682 1.7058027 Force max component initial, final = 111.96375 1.0519947 Final line search alpha, max atom move = 0.0011390158 0.0011982386 Iterations, force evaluations = 178 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65602 | 0.65602 | 0.65602 | 0.0 | 91.10 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 1.73 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03869 | | | 5.37 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170.00 ave 3170 max 3170 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: 24570.0 ave 24570 max 24570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24570 Ave neighs/atom = 158.51613 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -678.63376 0 -678.63376 -691.09928 Loop time of 6.264e-06 on 1 procs for 0 steps with 155 atoms 191.6% 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 | | 6.264e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 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: 25248.0 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 162.89032 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.554 | 4.554 | 4.554 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 -678.63376 -678.63376 10.630398 65.495436 2.5886265 -691.09928 -691.09928 -805.84216 -421.11469 -846.341 2.3619666 668.83656 Loop time of 6.675e-06 on 1 procs for 0 steps with 155 atoms 239.7% 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 | | 6.675e-06 | | |100.00 Nlocal: 155.000 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12624.0 ave 12624 max 12624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25248.0 ave 25248 max 25248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25248 Ave neighs/atom = 162.89032 Neighbor list builds = 0 Dangerous builds = 0 155 -678.633756180334 eV 2.36196656985586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02