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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -42.420327 0.0000000) to (34.636052 42.420327 7.0214624) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2701982 4.0677026 4.6809750 Created 876 atoms using lattice units in orthogonal box = (0.0000000 -42.420327 0.0000000) to (34.636052 42.420327 7.0214624) create_atoms CPU = 0.004 seconds 876 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2701982 4.0677026 4.6809750 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.420327 0.0000000) to (34.636052 42.420327 7.0214624) create_atoms CPU = 0.003 seconds 878 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 = 10 23 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1748 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 = 10 23 2 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1058966.5 0 1058966.5 2.3068869e+08 149 0 -7442.0413 0 -7442.0413 3925.7074 Loop time of 8.33713 on 1 procs for 149 steps with 1748 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 = 1058966.51185366 -7442.03398655071 -7442.04127953366 Force two-norm initial, final = 5741456.6 0.37721720 Force max component initial, final = 1980111.8 0.060103273 Final line search alpha, max atom move = 1.0000000 0.060103273 Iterations, force evaluations = 149 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1823 | 8.1823 | 8.1823 | 0.0 | 98.14 Neigh | 0.040174 | 0.040174 | 0.040174 | 0.0 | 0.48 Comm | 0.059456 | 0.059456 | 0.059456 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05518 | | | 0.66 Nlocal: 1748.00 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7719.00 ave 7719 max 7719 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: 290432.0 ave 290432 max 290432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290432 Ave neighs/atom = 166.15103 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 10 23 2 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.575 | 5.575 | 5.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -7442.0413 0 -7442.0413 3925.7074 20632.885 154 0 -7442.3121 0 -7442.3121 -283.46444 20681.955 Loop time of 0.195471 on 1 procs for 5 steps with 1748 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7442.04127953368 -7442.30948685757 -7442.31208812589 Force two-norm initial, final = 130.42236 6.7144502 Force max component initial, final = 128.80075 5.3057477 Final line search alpha, max atom move = 0.00010247275 0.00054369454 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18962 | 0.18962 | 0.18962 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012754 | 0.0012754 | 0.0012754 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00458 | | | 2.34 Nlocal: 1748.00 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8090.00 ave 8090 max 8090 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: 290720.0 ave 290720 max 290720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290720 Ave neighs/atom = 166.31579 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 = 10 23 2 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) = 5.714 | 5.714 | 5.714 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7442.3121 0 -7442.3121 -283.46444 Loop time of 6.516e-06 on 1 procs for 0 steps with 1748 atoms 214.9% 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 | | 6.516e-06 | | |100.00 Nlocal: 1748.00 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110.00 ave 8110 max 8110 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: 290540.0 ave 290540 max 290540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290540 Ave neighs/atom = 166.21281 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 = 10 23 2 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) = 5.714 | 5.714 | 5.714 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 -7442.3121 -7442.3121 34.600511 85.215215 7.0144227 -283.46444 -283.46444 -410.60052 -185.36435 -254.42846 2.3216426 1203.1421 Loop time of 6.715e-06 on 1 procs for 0 steps with 1748 atoms 268.1% 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 | | 6.715e-06 | | |100.00 Nlocal: 1748.00 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110.00 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145270.0 ave 145270 max 145270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290540.0 ave 290540 max 290540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290540 Ave neighs/atom = 166.21281 Neighbor list builds = 0 Dangerous builds = 0 1748 -7442.31208812589 eV 2.32164264102884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09