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 = 3.6284291 3.6284291 3.6284291 Created orthogonal box = (0.0000000 -48.136551 0.0000000) to (29.477497 48.136551 8.8877998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3595449 5.4700626 5.9251998 Created 1052 atoms using lattice units in orthogonal box = (0.0000000 -48.136551 0.0000000) to (29.477497 48.136551 8.8877998) create_atoms CPU = 0.002 seconds 1052 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3595449 5.4700626 5.9251998 Created 1076 atoms using lattice units in orthogonal box = (0.0000000 -48.136551 0.0000000) to (29.477497 48.136551 8.8877998) create_atoms CPU = 0.001 seconds 1076 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 8 26 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 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2112 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_650279905230_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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 5.964 | 5.964 | 5.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8813.7097 0 -8813.7097 7950.4137 611 0 -8933.6509 0 -8933.6509 -23259.964 Loop time of 18.3286 on 1 procs for 611 steps with 2112 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 = -8813.7096621369 -8933.64282166304 -8933.65091716772 Force two-norm initial, final = 69.773334 0.31105132 Force max component initial, final = 22.240588 0.056035046 Final line search alpha, max atom move = 1.0000000 0.056035046 Iterations, force evaluations = 611 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.872 | 17.872 | 17.872 | 0.0 | 97.51 Neigh | 0.25432 | 0.25432 | 0.25432 | 0.0 | 1.39 Comm | 0.087916 | 0.087916 | 0.087916 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1141 | | | 0.62 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777.00 ave 7777 max 7777 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: 314020.0 ave 314020 max 314020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314020 Ave neighs/atom = 148.68371 Neighbor list builds = 11 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 8 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.965 | 5.965 | 5.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 611 0 -8933.6509 0 -8933.6509 -23259.964 25222.599 669 0 -9015.2426 0 -9015.2426 -30.904743 24816.065 Loop time of 1.01236 on 1 procs for 58 steps with 2112 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 = -8933.65091716784 -9015.23558686689 -9015.24257807885 Force two-norm initial, final = 2213.0519 18.723968 Force max component initial, final = 1364.4394 14.297641 Final line search alpha, max atom move = 0.00083930503 0.012000082 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87287 | 0.87287 | 0.87287 | 0.0 | 86.22 Neigh | 0.10903 | 0.10903 | 0.10903 | 0.0 | 10.77 Comm | 0.0048432 | 0.0048432 | 0.0048432 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02562 | | | 2.53 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8112.00 ave 8112 max 8112 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: 329516.0 ave 329516 max 329516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329516 Ave neighs/atom = 156.02083 Neighbor list builds = 5 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.105 | 6.105 | 6.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9015.2426 0 -9015.2426 -30.904743 Loop time of 2.062e-06 on 1 procs for 0 steps with 2112 atoms 194.0% 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 | | 2.062e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120.00 ave 8120 max 8120 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: 331386.0 ave 331386 max 331386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331386 Ave neighs/atom = 156.90625 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891471862793 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) = 6.105 | 6.105 | 6.105 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 -9015.2426 -9015.2426 28.424161 101.80769 8.5756029 -30.904743 -30.904743 -361.32427 -622.05054 890.66058 2.4121392 4803.0969 Loop time of 2.419e-06 on 1 procs for 0 steps with 2112 atoms 289.4% 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 | | 2.419e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8120.00 ave 8120 max 8120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165693.0 ave 165693 max 165693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331386.0 ave 331386 max 331386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331386 Ave neighs/atom = 156.90625 Neighbor list builds = 0 Dangerous builds = 0 2112 -9015.24207453881 eV 2.41213923159026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19