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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0.0000000 -34.073955 0.0000000) to (11.357985 34.073955 3.1501383) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3684558 4.3684558 3.1501383 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -34.073955 0.0000000) to (11.357985 34.073955 3.1501383) create_atoms CPU = 0.002 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3684558 4.3684558 3.1501383 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -34.073955 0.0000000) to (11.357985 34.073955 3.1501383) create_atoms CPU = 0.001 seconds 79 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 3 17 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 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 157 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_230319944007_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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.401 | 4.401 | 4.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -976.29625 0 -976.29625 107527.15 42 0 -1060.2896 0 -1060.2896 29467.433 Loop time of 0.282265 on 1 procs for 42 steps with 157 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 = -976.296247365445 -1060.28865923433 -1060.28961884077 Force two-norm initial, final = 271.60358 0.12588002 Force max component initial, final = 134.22999 0.029837837 Final line search alpha, max atom move = 1.0000000 0.029837837 Iterations, force evaluations = 42 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27183 | 0.27183 | 0.27183 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062364 | 0.0062364 | 0.0062364 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004199 | | | 1.49 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711.00 ave 2711 max 2711 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: 21582.0 ave 21582 max 21582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21582 Ave neighs/atom = 137.46497 Neighbor list builds = 0 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.401 | 4.401 | 4.401 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1060.2896 0 -1060.2896 29467.433 2438.2793 58 0 -1060.909 0 -1060.909 83.850426 2465.9058 Loop time of 0.07826 on 1 procs for 16 steps with 157 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 = -1060.28961884077 -1060.90883852705 -1060.90896674576 Force two-norm initial, final = 94.051134 0.86709643 Force max component initial, final = 86.801112 0.64395036 Final line search alpha, max atom move = 0.0037967868 0.0024449422 Iterations, force evaluations = 16 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068481 | 0.068481 | 0.068481 | 0.0 | 87.50 Neigh | 0.0036082 | 0.0036082 | 0.0036082 | 0.0 | 4.61 Comm | 0.0014982 | 0.0014982 | 0.0014982 | 0.0 | 1.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004673 | | | 5.97 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 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: 21652.0 ave 21652 max 21652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21652 Ave neighs/atom = 137.91083 Neighbor list builds = 1 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.909 0 -1060.909 83.850426 Loop time of 1.0174e-05 on 1 procs for 0 steps with 157 atoms 137.6% 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 | | 1.017e-05 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 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: 21654.0 ave 21654 max 21654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21654 Ave neighs/atom = 137.92357 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 = 8.100217 ghost atom cutoff = 8.100217 binsize = 4.0501085, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.100217049417179 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) = 4.539 | 4.539 | 4.539 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 -1060.909 -1060.909 11.357684 69.167835 3.1389364 83.850426 83.850426 418.38369 45.017214 -211.84963 2.4767143 104.23203 Loop time of 6.585e-06 on 1 procs for 0 steps with 157 atoms 197.4% 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 | | 6.585e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10827.0 ave 10827 max 10827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21654.0 ave 21654 max 21654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21654 Ave neighs/atom = 137.92357 Neighbor list builds = 0 Dangerous builds = 0 157 -1060.90896674576 eV 2.47671429795424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00