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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -35.264909 0.0000000) to (11.754970 35.264909 2.8509989) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4573440 3.4573440 2.8509989 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -35.264909 0.0000000) to (11.754970 35.264909 2.8509989) create_atoms CPU = 0.001 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4573440 3.4573440 2.8509989 Created 103 atoms using lattice units in orthogonal box = (0.0000000 -35.264909 0.0000000) to (11.754970 35.264909 2.8509989) create_atoms CPU = 0.001 seconds 103 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 21 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 205 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -733.22854 0 -733.22854 228395.42 51 0 -873.41054 0 -873.41054 17401.476 Loop time of 2.85038 on 1 procs for 51 steps with 205 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 = -733.228542506453 -873.409735586562 -873.410535939091 Force two-norm initial, final = 338.68626 0.10137543 Force max component initial, final = 171.93701 0.022328449 Final line search alpha, max atom move = 1.0000000 0.022328449 Iterations, force evaluations = 51 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8379 | 2.8379 | 2.8379 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072431 | 0.0072431 | 0.0072431 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005231 | | | 0.18 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3053.00 ave 3053 max 3053 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: 27740.0 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 135.31707 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -873.41054 0 -873.41054 17401.476 2363.6944 75 0 -873.92247 0 -873.92247 -183.13104 2386.9288 Loop time of 0.798012 on 1 procs for 24 steps with 205 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 = -873.41053593909 -873.922427021099 -873.922473135852 Force two-norm initial, final = 56.750358 0.53720996 Force max component initial, final = 54.082639 0.30350845 Final line search alpha, max atom move = 0.0038740355 0.0011758025 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78639 | 0.78639 | 0.78639 | 0.0 | 98.54 Neigh | 0.0038137 | 0.0038137 | 0.0038137 | 0.0 | 0.48 Comm | 0.0019808 | 0.0019808 | 0.0019808 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005831 | | | 0.73 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999.00 ave 2999 max 2999 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: 26736.0 ave 26736 max 26736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26736 Ave neighs/atom = 130.41951 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -873.92247 0 -873.92247 -183.13104 Loop time of 6.485e-06 on 1 procs for 0 steps with 205 atoms 185.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999.00 ave 2999 max 2999 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: 26292.0 ave 26292 max 26292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26292 Ave neighs/atom = 128.25366 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 ghost atom cutoff = 7 binsize = 3.5, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.552 | 4.552 | 4.552 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 -873.92247 -873.92247 11.752839 72.002462 2.8206508 -183.13104 -183.13104 -203.68684 -177.68673 -168.01957 2.3255378 170.10434 Loop time of 6.485e-06 on 1 procs for 0 steps with 205 atoms 277.6% 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 | | 6.485e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999.00 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13146.0 ave 13146 max 13146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26292.0 ave 26292 max 26292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26292 Ave neighs/atom = 128.25366 Neighbor list builds = 0 Dangerous builds = 0 205 -873.922473135852 eV 2.32553776268288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04