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 = 3.5226425 3.5226425 3.5226425 Created orthogonal box = (0.0000000 -52.130348 0.0000000) to (42.564251 52.130348 8.6286767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2476474 4.9988005 5.7524511 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -52.130348 0.0000000) to (42.564251 52.130348 8.6286767) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2476474 4.9988005 5.7524511 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -52.130348 0.0000000) to (42.564251 52.130348 8.6286767) create_atoms CPU = 0.002 seconds 1758 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 8 18 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 11.75476 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3504 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_381861218831_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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 17.74 | 17.74 | 17.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13176.78 0 -13176.78 73788.83 61 0 -14763.652 0 -14763.652 8174.9393 Loop time of 9.78755 on 1 procs for 61 steps with 3504 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 = -13176.7795245655 -14763.6388753301 -14763.6522776764 Force two-norm initial, final = 1256.5358 0.53290740 Force max component initial, final = 173.65440 0.067355794 Final line search alpha, max atom move = 1.0000000 0.067355794 Iterations, force evaluations = 61 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.615 | 9.615 | 9.615 | 0.0 | 98.24 Neigh | 0.11148 | 0.11148 | 0.11148 | 0.0 | 1.14 Comm | 0.035555 | 0.035555 | 0.035555 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02547 | | | 0.26 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21016.0 ave 21016 max 21016 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: 2.18637e+06 ave 2.18637e+06 max 2.18637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2186368 Ave neighs/atom = 623.96347 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 pair build: full/bin/atomonly stencil: full/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) = 17.74 | 17.74 | 17.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -14763.652 0 -14763.652 8174.9393 38292.156 66 0 -14764.367 0 -14764.367 227.79763 38455.379 Loop time of 0.597357 on 1 procs for 5 steps with 3504 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 = -14763.6522776763 -14764.3641449802 -14764.3674829522 Force two-norm initial, final = 381.31879 10.018688 Force max component initial, final = 335.40189 7.7302844 Final line search alpha, max atom move = 5.8482201e-05 0.00045208404 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59062 | 0.59062 | 0.59062 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012304 | 0.0012304 | 0.0012304 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005504 | | | 0.92 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20961.0 ave 20961 max 20961 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: 2.18327e+06 ave 2.18327e+06 max 2.18327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2183268 Ave neighs/atom = 623.07877 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 17.25 | 17.25 | 17.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14764.367 0 -14764.367 227.79763 Loop time of 1.087e-05 on 1 procs for 0 steps with 3504 atoms 138.0% 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 | | 1.087e-05 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20874.0 ave 20874 max 20874 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: 2.18080e+06 ave 2.1808e+06 max 2.1808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2180796 Ave neighs/atom = 622.37329 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 = 11.75476 ghost atom cutoff = 11.75476 binsize = 5.87738, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.75476 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) = 17.25 | 17.25 | 17.25 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 -14764.367 -14764.367 42.569613 104.69152 8.6287103 227.79763 227.79763 131.29002 323.3997 228.70315 2.2029437 1433.7079 Loop time of 2.271e-06 on 1 procs for 0 steps with 3504 atoms 308.2% 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 | | 2.271e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20874.0 ave 20874 max 20874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09040e+06 ave 1.0904e+06 max 1.0904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.18080e+06 ave 2.1808e+06 max 2.1808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2180796 Ave neighs/atom = 622.37329 Neighbor list builds = 0 Dangerous builds = 0 3504 -14764.3674829522 eV 2.20294365151443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11