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 = 4.0397985 4.0397985 4.0397985 Created orthogonal box = (0.0000000 -80.997707 0.0000000) to (46.764048 80.997707 6.9971362) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2817378 6.4475787 6.9971362 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -80.997707 0.0000000) to (46.764048 80.997707 6.9971362) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2817378 6.4475787 6.9971362 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -80.997707 0.0000000) to (46.764048 80.997707 6.9971362) create_atoms CPU = 0.003 seconds 1610 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 8 28 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 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3214 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_279544746097_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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 8 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8964.8215 0 -8964.8215 11504.158 117 0 -9246.2254 0 -9246.2254 1439.7742 Loop time of 11.3555 on 1 procs for 117 steps with 3214 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8964.82146288908 -9246.21670720634 -9246.22537574857 Force two-norm initial, final = 226.99932 0.30977323 Force max component initial, final = 61.755532 0.061711255 Final line search alpha, max atom move = 1.0000000 0.061711255 Iterations, force evaluations = 117 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 96.66 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 2.39 Comm | 0.063197 | 0.063197 | 0.063197 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04502 | | | 0.40 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20840.0 ave 20840 max 20840 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: 1.32152e+06 ave 1.32152e+06 max 1.32152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1321520 Ave neighs/atom = 411.17610 Neighbor list builds = 4 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 8 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.17 | 14.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -9246.2254 0 -9246.2254 1439.7742 53007.234 120 0 -9246.314 0 -9246.314 13.524157 53106.564 Loop time of 0.616396 on 1 procs for 3 steps with 3214 atoms 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9246.22537574861 -9246.31278809304 -9246.31397000375 Force two-norm initial, final = 100.99666 2.4871420 Force max component initial, final = 91.547901 1.9624653 Final line search alpha, max atom move = 0.00010132239 0.00019884167 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61131 | 0.61131 | 0.61131 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095389 | 0.00095389 | 0.00095389 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004137 | | | 0.67 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20821.0 ave 20821 max 20821 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: 1.31792e+06 ave 1.31792e+06 max 1.31792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1317920 Ave neighs/atom = 410.05600 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 8 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9246.314 0 -9246.314 13.524157 Loop time of 1.97e-06 on 1 procs for 0 steps with 3214 atoms 203.0% 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 | | 1.97e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20821.0 ave 20821 max 20821 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: 1.30219e+06 ave 1.30219e+06 max 1.30219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302188 Ave neighs/atom = 405.16117 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 8 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.77941 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) = 13.68 | 13.68 | 13.68 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 -9246.314 -9246.314 46.779571 162.28965 6.9952165 13.524157 13.524157 -39.804184 21.187114 59.189541 2.5167356 1435.9046 Loop time of 4.806e-06 on 1 procs for 0 steps with 3214 atoms 291.3% 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 | | 4.806e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20821.0 ave 20821 max 20821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 651094.0 ave 651094 max 651094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.30219e+06 ave 1.30219e+06 max 1.30219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302188 Ave neighs/atom = 405.16117 Neighbor list builds = 0 Dangerous builds = 0 3214 -9246.31397000375 eV 2.51673557004714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13