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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -34.903639 0.0000000) to (42.748052 34.903639 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0991283 4.3031883 4.7171386 Created 875 atoms using lattice units in orthogonal box = (0.0000000 -34.903639 0.0000000) to (42.748052 34.903639 7.0757080) create_atoms CPU = 0.001 seconds 875 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0991283 4.3031883 4.7171386 Created 881 atoms using lattice units in orthogonal box = (0.0000000 -34.903639 0.0000000) to (42.748052 34.903639 7.0757080) create_atoms CPU = 0.001 seconds 881 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1756 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6890.6452 0 -6890.6452 63329.642 61 0 -7287.3299 0 -7287.3299 11073.922 Loop time of 12.4625 on 1 procs for 61 steps with 1756 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 = -6890.64523666325 -7287.32327203154 -7287.32987876923 Force two-norm initial, final = 347.26221 0.34296376 Force max component initial, final = 42.894499 0.056007832 Final line search alpha, max atom move = 1.0000000 0.056007832 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.392 | 12.392 | 12.392 | 0.0 | 99.43 Neigh | 0.054337 | 0.054337 | 0.054337 | 0.0 | 0.44 Comm | 0.0061945 | 0.0061945 | 0.0061945 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009898 | | | 0.08 Nlocal: 1756.00 ave 1756 max 1756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557.00 ave 4557 max 4557 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: 100794.0 ave 100794 max 100794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100794 Ave neighs/atom = 57.399772 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.774 | 5.774 | 5.774 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -7287.3299 0 -7287.3299 11073.922 21114.798 73 0 -7289.1335 0 -7289.1335 192.0503 21239.901 Loop time of 1.70069 on 1 procs for 12 steps with 1756 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 = -7287.32987876924 -7289.13327908527 -7289.13352400754 Force two-norm initial, final = 357.45609 5.0340309 Force max component initial, final = 350.81495 3.7162816 Final line search alpha, max atom move = 0.0017681335 0.0065708818 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6964 | 1.6964 | 1.6964 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053609 | 0.00053609 | 0.00053609 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003768 | | | 0.22 Nlocal: 1756.00 ave 1756 max 1756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4544.00 ave 4544 max 4544 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: 100782.0 ave 100782 max 100782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100782 Ave neighs/atom = 57.392938 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.912 | 5.912 | 5.912 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7289.1335 0 -7289.1335 192.0503 Loop time of 1.922e-06 on 1 procs for 0 steps with 1756 atoms 208.1% 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 | | 1.922e-06 | | |100.00 Nlocal: 1756.00 ave 1756 max 1756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540.00 ave 4540 max 4540 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: 100682.0 ave 100682 max 100682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100682 Ave neighs/atom = 57.335991 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 16 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.912 | 5.912 | 5.912 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 -7289.1335 -7289.1335 42.587241 70.559403 7.0683508 192.0503 192.0503 279.27345 205.70105 91.176389 2.278969 1569.8833 Loop time of 2.06e-06 on 1 procs for 0 steps with 1756 atoms 194.2% 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 | | 2.06e-06 | | |100.00 Nlocal: 1756.00 ave 1756 max 1756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4540.00 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50341.0 ave 50341 max 50341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100682.0 ave 100682 max 100682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100682 Ave neighs/atom = 57.335991 Neighbor list builds = 0 Dangerous builds = 0 1756 -7289.13352400754 eV 2.27896901572973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14