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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -59.853539 0.0000000) to (48.870210 59.853539 9.9070283) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0250944 5.7393805 6.6046855 Created 1747 atoms using lattice units in orthogonal box = (0.0000000 -59.853539 0.0000000) to (48.870210 59.853539 9.9070283) create_atoms CPU = 0.002 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0250944 5.7393805 6.6046855 Created 1755 atoms using lattice units in orthogonal box = (0.0000000 -59.853539 0.0000000) to (48.870210 59.853539 9.9070283) create_atoms CPU = 0.002 seconds 1755 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 24 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 3499 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11101.136 0 -11101.136 27057.798 97 0 -11559.365 0 -11559.365 4286.0806 Loop time of 8.53604 on 1 procs for 97 steps with 3499 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 = -11101.1357853738 -11559.3532386423 -11559.364768581 Force two-norm initial, final = 424.49680 0.28303913 Force max component initial, final = 48.438163 0.10652930 Final line search alpha, max atom move = 1.0000000 0.10652930 Iterations, force evaluations = 97 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3829 | 8.3829 | 8.3829 | 0.0 | 98.21 Neigh | 0.10124 | 0.10124 | 0.10124 | 0.0 | 1.19 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02837 | | | 0.33 Nlocal: 3499.00 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13719.0 ave 13719 max 13719 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: 860592.0 ave 860592 max 860592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860592 Ave neighs/atom = 245.95370 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -11559.365 0 -11559.365 4286.0806 57957.206 106 0 -11560.551 0 -11560.551 48.557852 58231.972 Loop time of 0.558467 on 1 procs for 9 steps with 3499 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 = -11559.3647685809 -11560.5483850348 -11560.5507391794 Force two-norm initial, final = 338.37583 3.1153922 Force max component initial, final = 322.66367 1.9378208 Final line search alpha, max atom move = 0.00012378521 0.00023987356 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49929 | 0.49929 | 0.49929 | 0.0 | 89.40 Neigh | 0.05123 | 0.05123 | 0.05123 | 0.0 | 9.17 Comm | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006502 | | | 1.16 Nlocal: 3499.00 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13724.0 ave 13724 max 13724 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: 860690.0 ave 860690 max 860690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860690 Ave neighs/atom = 245.98171 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11560.551 0 -11560.551 48.557852 Loop time of 2.033e-06 on 1 procs for 0 steps with 3499 atoms 196.8% 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 | | 2.033e-06 | | |100.00 Nlocal: 3499.00 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13724.0 ave 13724 max 13724 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: 860780.0 ave 860780 max 860780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860780 Ave neighs/atom = 246.00743 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.72 | 11.72 | 11.72 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 -11560.551 -11560.551 48.796293 120.70619 9.8865581 48.557852 48.557852 40.206231 52.260886 53.206438 2.5763342 2245.2124 Loop time of 2.377e-06 on 1 procs for 0 steps with 3499 atoms 210.3% 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 | | 2.377e-06 | | |100.00 Nlocal: 3499.00 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13724.0 ave 13724 max 13724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430390.0 ave 430390 max 430390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 860780.0 ave 860780 max 860780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860780 Ave neighs/atom = 246.00743 Neighbor list builds = 0 Dangerous builds = 0 3499 -11560.5507391795 eV 2.57633415711195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10