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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -43.567399 0.0000000) to (53.358948 43.567399 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1166115 5.3713231 5.8880240 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -43.567399 0.0000000) to (53.358948 43.567399 8.8320359) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1166115 5.3713231 5.8880240 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -43.567399 0.0000000) to (53.358948 43.567399 8.8320359) create_atoms CPU = 0.002 seconds 1756 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 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, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3506 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 7.378 | 7.378 | 7.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1785450.3 0 1785450.3 2.0157881e+08 1135 0 -14866.754 0 -14866.754 5704.158 Loop time of 54.7748 on 1 procs for 1135 steps with 3506 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 = 1785450.25813256 -14866.7408658709 -14866.7536811837 Force two-norm initial, final = 6523093.4 0.64618260 Force max component initial, final = 1182136.4 0.16190121 Final line search alpha, max atom move = 0.35091074 0.056812874 Iterations, force evaluations = 1135 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.976 | 51.976 | 51.976 | 0.0 | 94.89 Neigh | 2.2412 | 2.2412 | 2.2412 | 0.0 | 4.09 Comm | 0.229 | 0.229 | 0.229 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.329 | | | 0.60 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11076.0 ave 11076 max 11076 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: 562192.0 ave 562192 max 562192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562192 Ave neighs/atom = 160.35140 Neighbor list builds = 58 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1135 0 -14866.754 0 -14866.754 5704.158 41063.855 1157 0 -14884.934 0 -14884.934 -9.152166 41251.954 Loop time of 0.616042 on 1 procs for 22 steps with 3506 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 = -14866.7536811837 -14884.9332209035 -14884.9340275017 Force two-norm initial, final = 1296.9261 6.4335234 Force max component initial, final = 867.43904 4.2169138 Final line search alpha, max atom move = 0.00035697903 0.0015053498 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56457 | 0.56457 | 0.56457 | 0.0 | 91.64 Neigh | 0.035969 | 0.035969 | 0.035969 | 0.0 | 5.84 Comm | 0.0021933 | 0.0021933 | 0.0021933 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01331 | | | 2.16 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11071.0 ave 11071 max 11071 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: 563320.0 ave 563320 max 563320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563320 Ave neighs/atom = 160.67313 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 7.136 | 7.136 | 7.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14884.934 0 -14884.934 -9.152166 Loop time of 1.874e-06 on 1 procs for 0 steps with 3506 atoms 106.7% 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 | | 1.874e-06 | | |100.00 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11167.0 ave 11167 max 11167 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: 566466.0 ave 566466 max 566466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566466 Ave neighs/atom = 161.57045 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 7.136 | 7.136 | 7.136 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 -14884.934 -14884.934 53.840031 88.621029 8.6457454 -9.152166 -9.152166 50.960751 -166.57342 88.156175 2.2848119 4063.5706 Loop time of 1.834e-06 on 1 procs for 0 steps with 3506 atoms 218.1% 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 | | 1.834e-06 | | |100.00 Nlocal: 3506.00 ave 3506 max 3506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11167.0 ave 11167 max 11167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283233.0 ave 283233 max 283233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566466.0 ave 566466 max 566466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566466 Ave neighs/atom = 161.57045 Neighbor list builds = 0 Dangerous builds = 0 3506 -14884.9340275017 eV 2.28481191488609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55