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 = 4.0452705 4.0452705 4.0452705 Created orthogonal box = (0.0000000 -47.864286 0.0000000) to (58.621538 47.864286 9.9088485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6996044 6.1539796 6.6058990 Created 1668 atoms using lattice units in orthogonal box = (0.0000000 -47.864286 0.0000000) to (58.621538 47.864286 9.9088485) create_atoms CPU = 0.003 seconds 1668 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6996044 6.1539796 6.6058990 Created 1692 atoms using lattice units in orthogonal box = (0.0000000 -47.864286 0.0000000) to (58.621538 47.864286 9.9088485) create_atoms CPU = 0.003 seconds 1692 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 3356 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_658278549784_005#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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.823 | 7.823 | 7.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10780.786 0 -10780.786 28657.571 139 0 -11410.919 0 -11410.919 4129.734 Loop time of 9.39751 on 1 procs for 139 steps with 3356 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10780.7858821543 -11410.9079882459 -11410.9189837547 Force two-norm initial, final = 419.71654 0.23519668 Force max component initial, final = 41.761911 0.043411516 Final line search alpha, max atom move = 1.0000000 0.043411516 Iterations, force evaluations = 139 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0576 | 9.0576 | 9.0576 | 0.0 | 96.38 Neigh | 0.25895 | 0.25895 | 0.25895 | 0.0 | 2.76 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04586 | | | 0.49 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12111.0 ave 12111 max 12111 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: 736886.0 ave 736886 max 736886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736886 Ave neighs/atom = 219.57271 Neighbor list builds = 6 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.824 | 7.824 | 7.824 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -11410.919 0 -11410.919 4129.734 55606.042 147 0 -11411.78 0 -11411.78 65.197418 55878.125 Loop time of 0.368411 on 1 procs for 8 steps with 3356 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 = -11410.9189837548 -11411.7796646138 -11411.7801971734 Force two-norm initial, final = 291.96641 4.5727215 Force max component initial, final = 268.09416 4.1312709 Final line search alpha, max atom move = 0.00021409322 0.00088447710 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36033 | 0.36033 | 0.36033 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010263 | 0.0010263 | 0.0010263 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007056 | | | 1.92 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12186.0 ave 12186 max 12186 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: 739424.0 ave 739424 max 739424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 739424 Ave neighs/atom = 220.32896 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.983 | 7.983 | 7.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11411.78 0 -11411.78 65.197418 Loop time of 2.614e-06 on 1 procs for 0 steps with 3356 atoms 191.3% 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 | | 2.614e-06 | | |100.00 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12421.0 ave 12421 max 12421 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: 733132.0 ave 733132 max 733132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733132 Ave neighs/atom = 218.45411 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 7.983 | 7.983 | 7.983 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 -11411.78 -11411.78 58.592268 96.405161 9.8923901 65.197418 65.197418 46.090338 119.29189 30.210028 2.6188656 2081.5525 Loop time of 2.532e-06 on 1 procs for 0 steps with 3356 atoms 276.5% 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 | | 2.532e-06 | | |100.00 Nlocal: 3356.00 ave 3356 max 3356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12421.0 ave 12421 max 12421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366566.0 ave 366566 max 366566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733132.0 ave 733132 max 733132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733132 Ave neighs/atom = 218.45411 Neighbor list builds = 0 Dangerous builds = 0 3356 -11411.7801971734 eV 2.61886556292149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10