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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -62.546062 0.0000000) to (25.534323 62.546062 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -62.546062 0.0000000) to (25.534323 62.546062 8.8453489) create_atoms CPU = 0.004 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1282375 5.4206587 5.8968993 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -62.546062 0.0000000) to (25.534323 62.546062 8.8453489) create_atoms CPU = 0.004 seconds 1204 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_321233176498_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9786.0135 0 -9786.0135 41911.868 413 0 -10206.95 0 -10206.95 493.00567 Loop time of 120.978 on 1 procs for 413 steps with 2400 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9786.01350333979 -10206.9396639575 -10206.949580635 Force two-norm initial, final = 273.41447 0.26230719 Force max component initial, final = 53.175278 0.012210353 Final line search alpha, max atom move = 1.0000000 0.012210353 Iterations, force evaluations = 413 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.19 | 120.19 | 120.19 | 0.0 | 99.35 Neigh | 0.52179 | 0.52179 | 0.52179 | 0.0 | 0.43 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1598 | | | 0.13 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 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: 163816.0 ave 163816 max 163816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163816 Ave neighs/atom = 68.256667 Neighbor list builds = 17 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press Volume 413 0 -10206.95 0 -10206.95 493.00567 28253.306 442 0 -10224.969 0 -10224.969 -5.3720936 28229.254 Loop time of 4.66495 on 1 procs for 29 steps with 2400 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 = -10206.949580635 -10224.9675156492 -10224.9692723976 Force two-norm initial, final = 1017.5268 2.0085543 Force max component initial, final = 793.94591 1.0316279 Final line search alpha, max atom move = 0.00013871026 0.00014309737 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5743 | 4.5743 | 4.5743 | 0.0 | 98.06 Neigh | 0.060694 | 0.060694 | 0.060694 | 0.0 | 1.30 Comm | 0.0040627 | 0.0040627 | 0.0040627 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02593 | | | 0.56 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938.00 ave 5938 max 5938 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: 163200.0 ave 163200 max 163200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163200 Ave neighs/atom = 68.000000 Neighbor list builds = 2 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.267 | 5.267 | 5.267 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10224.969 0 -10224.969 -5.3720936 Loop time of 4.141e-06 on 1 procs for 0 steps with 2400 atoms 144.9% 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 | | 4.141e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938.00 ave 5938 max 5938 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: 163200.0 ave 163200 max 163200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163200 Ave neighs/atom = 68.000000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 43 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.267 | 5.267 | 5.267 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 -10224.969 -10224.969 24.813474 127.70263 8.9086519 -5.3720936 -5.3720936 37.849 5.0047073 -58.969988 2.5262467 15013.375 Loop time of 4.427e-06 on 1 procs for 0 steps with 2400 atoms 180.7% 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 | | 4.427e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938.00 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81600.0 ave 81600 max 81600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163200.0 ave 163200 max 163200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163200 Ave neighs/atom = 68.000000 Neighbor list builds = 0 Dangerous builds = 0 2400 -10224.9692723976 eV 2.5262467308058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:06