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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -54.648803 0.0000000) to (27.324402 54.648803 3.5878697) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7111037 4.7111037 3.5878697 Created 463 atoms using lattice units in orthogonal box = (0.0000000 -54.648803 0.0000000) to (27.324402 54.648803 3.5878697) create_atoms CPU = 0.003 seconds 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7111037 4.7111037 3.5878697 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -54.648803 0.0000000) to (27.324402 54.648803 3.5878697) create_atoms CPU = 0.002 seconds 465 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 7 27 1 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 925 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_987541074959_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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.037 | 5.037 | 5.037 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2917.6071 0 -2917.6071 61588.011 80 0 -3244.9916 0 -3244.9916 3830.2273 Loop time of 5.8758 on 1 procs for 80 steps with 925 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 = -2917.6070645447 -3244.98887362129 -3244.9915949485 Force two-norm initial, final = 627.12019 0.17766183 Force max component initial, final = 152.38143 0.047567309 Final line search alpha, max atom move = 0.86621325 0.041203434 Iterations, force evaluations = 80 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7308 | 5.7308 | 5.7308 | 0.0 | 97.53 Neigh | 0.097076 | 0.097076 | 0.097076 | 0.0 | 1.65 Comm | 0.029121 | 0.029121 | 0.029121 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01883 | | | 0.32 Nlocal: 925.000 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347.00 ave 9347 max 9347 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: 184512.0 ave 184512 max 184512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184512 Ave neighs/atom = 199.47243 Neighbor list builds = 4 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.037 | 5.037 | 5.037 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -3244.9916 0 -3244.9916 3830.2273 10715.143 84 0 -3245.0678 0 -3245.0678 -335.26271 10746.622 Loop time of 0.263133 on 1 procs for 4 steps with 925 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 = -3244.9915949485 -3245.06638057671 -3245.06777742077 Force two-norm initial, final = 50.724447 4.7938849 Force max component initial, final = 44.628061 3.8512633 Final line search alpha, max atom move = 0.00016350047 0.00062968336 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25864 | 0.25864 | 0.25864 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011519 | 0.0011519 | 0.0011519 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003345 | | | 1.27 Nlocal: 925.000 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371.00 ave 9371 max 9371 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: 184432.0 ave 184432 max 184432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184432 Ave neighs/atom = 199.38595 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.175 | 5.175 | 5.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3245.0678 0 -3245.0678 -335.26271 Loop time of 6.335e-06 on 1 procs for 0 steps with 925 atoms 189.4% 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 | | 6.335e-06 | | |100.00 Nlocal: 925.000 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347.00 ave 9347 max 9347 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: 184366.0 ave 184366 max 184366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184366 Ave neighs/atom = 199.31459 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.175 | 5.175 | 5.175 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 -3245.0678 -3245.0678 27.30229 109.6755 3.5889159 -335.26271 -335.26271 -424.00979 -7.4394943 -574.33885 2.2675183 406.53224 Loop time of 7.367e-06 on 1 procs for 0 steps with 925 atoms 230.8% 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 | | 7.367e-06 | | |100.00 Nlocal: 925.000 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9347.00 ave 9347 max 9347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92183.0 ave 92183 max 92183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184366.0 ave 184366 max 184366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184366 Ave neighs/atom = 199.31459 Neighbor list builds = 0 Dangerous builds = 0 925 -3245.06777742077 eV 2.26751825471832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06