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 = 3.6073527 3.6073527 3.6073527 Created orthogonal box = (0.0000000 -43.587809 0.0000000) to (53.383945 43.587809 8.8361734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1190084 5.3738394 5.8907823 Created 1751 atoms using lattice units in orthogonal box = (0.0000000 -43.587809 0.0000000) to (53.383945 43.587809 8.8361734) create_atoms CPU = 0.002 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1190084 5.3738394 5.8907823 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -43.587809 0.0000000) to (53.383945 43.587809 8.8361734) create_atoms CPU = 0.002 seconds 1757 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 3497 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_151002396060_004#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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 17.72 | 17.72 | 17.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11550.316 0 -11550.316 33663.062 169 0 -12296.63 0 -12296.63 2196.8194 Loop time of 26.5142 on 1 procs for 169 steps with 3497 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11550.3161507811 -12296.6177410111 -12296.6297277671 Force two-norm initial, final = 633.00922 0.44328514 Force max component initial, final = 117.64796 0.12265892 Final line search alpha, max atom move = 1.0000000 0.12265892 Iterations, force evaluations = 169 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.802 | 25.802 | 25.802 | 0.0 | 97.32 Neigh | 0.55043 | 0.55043 | 0.55043 | 0.0 | 2.08 Comm | 0.096038 | 0.096038 | 0.096038 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06531 | | | 0.25 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20899.0 ave 20899 max 20899 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: 2.21142e+06 ave 2.21142e+06 max 2.21142e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2211424 Ave neighs/atom = 632.37747 Neighbor list builds = 5 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.72 | 17.72 | 17.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169 0 -12296.63 0 -12296.63 2196.8194 41121.593 178 0 -12298.253 0 -12298.253 61.046841 41181.962 Loop time of 1.00829 on 1 procs for 9 steps with 3497 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 = -12296.629727767 -12298.2531418937 -12298.2532558446 Force two-norm initial, final = 339.53977 3.8090233 Force max component initial, final = 307.74691 3.5360250 Final line search alpha, max atom move = 0.0029294981 0.010358779 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99718 | 0.99718 | 0.99718 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019468 | 0.0019468 | 0.0019468 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009162 | | | 0.91 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20892.0 ave 20892 max 20892 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: 2.21364e+06 ave 2.21364e+06 max 2.21364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2213638 Ave neighs/atom = 633.01058 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 17.24 | 17.24 | 17.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12298.253 0 -12298.253 61.046841 Loop time of 2.211e-06 on 1 procs for 0 steps with 3497 atoms 226.1% 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 | | 2.211e-06 | | |100.00 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20887.0 ave 20887 max 20887 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: 2.20931e+06 ave 2.20931e+06 max 2.20931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2209312 Ave neighs/atom = 631.77352 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 17.24 | 17.24 | 17.24 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 -12298.253 -12298.253 53.090031 87.870563 8.8277624 61.046841 61.046841 12.46396 33.239122 137.43744 2.2709504 1697.9481 Loop time of 2.372e-06 on 1 procs for 0 steps with 3497 atoms 337.3% 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 | | 2.372e-06 | | |100.00 Nlocal: 3497.00 ave 3497 max 3497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20887.0 ave 20887 max 20887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.10466e+06 ave 1.10466e+06 max 1.10466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.20931e+06 ave 2.20931e+06 max 2.20931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2209312 Ave neighs/atom = 631.77352 Neighbor list builds = 0 Dangerous builds = 0 3497 -12298.2532558446 eV 2.27095038853974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29