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 -69.415935 0.0000000) to (40.077309 69.415935 6.2846235) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9130456 5.3105087 6.2846235 Created 1463 atoms using lattice units in orthogonal box = (0.0000000 -69.415935 0.0000000) to (40.077309 69.415935 6.2846235) create_atoms CPU = 0.004 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9130456 5.3105087 6.2846235 Created 1465 atoms using lattice units in orthogonal box = (0.0000000 -69.415935 0.0000000) to (40.077309 69.415935 6.2846235) create_atoms CPU = 0.003 seconds 1465 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 = 11 37 2 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 1 atoms, new total = 2927 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 = 11 37 2 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) = 6.601 | 6.601 | 6.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11436.79 0 -11436.79 66717.724 1028 0 -12412.463 0 -12412.463 -13984.447 Loop time of 46.9053 on 1 procs for 1028 steps with 2927 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11436.7901604228 -12412.452482769 -12412.4634858949 Force two-norm initial, final = 1300.5958 0.38189813 Force max component initial, final = 284.32170 0.12230035 Final line search alpha, max atom move = 0.71032887 0.086873472 Iterations, force evaluations = 1028 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.353 | 45.353 | 45.353 | 0.0 | 96.69 Neigh | 0.8671 | 0.8671 | 0.8671 | 0.0 | 1.85 Comm | 0.36751 | 0.36751 | 0.36751 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3178 | | | 0.68 Nlocal: 2927.00 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12240.0 ave 12240 max 12240 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: 456586.0 ave 456586 max 456586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456586 Ave neighs/atom = 155.99112 Neighbor list builds = 27 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 = 11 37 2 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 : 1028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1028 0 -12412.463 0 -12412.463 -13984.447 34967.694 1050 0 -12420.607 0 -12420.607 -143.12047 34659.091 Loop time of 0.648372 on 1 procs for 22 steps with 2927 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 = -12412.4634858949 -12420.6058267393 -12420.6065389884 Force two-norm initial, final = 847.95112 6.5116364 Force max component initial, final = 615.10133 5.5357489 Final line search alpha, max atom move = 0.00014500680 0.00080272122 Iterations, force evaluations = 22 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59859 | 0.59859 | 0.59859 | 0.0 | 92.32 Neigh | 0.029597 | 0.029597 | 0.029597 | 0.0 | 4.56 Comm | 0.0031219 | 0.0031219 | 0.0031219 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01707 | | | 2.63 Nlocal: 2927.00 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12221.0 ave 12221 max 12221 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: 461140.0 ave 461140 max 461140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461140 Ave neighs/atom = 157.54698 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, bins = 11 37 2 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) = 6.741 | 6.741 | 6.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12420.607 0 -12420.607 -143.12047 Loop time of 2.296e-06 on 1 procs for 0 steps with 2927 atoms 174.2% 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 | | 2.296e-06 | | |100.00 Nlocal: 2927.00 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12151.0 ave 12151 max 12151 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: 462448.0 ave 462448 max 462448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462448 Ave neighs/atom = 157.99385 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 = 11 37 2 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) = 6.741 | 6.741 | 6.741 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 -12420.607 -12420.607 39.691708 137.10406 6.3689389 -143.12047 -143.12047 -253.43745 -51.407801 -124.51615 2.2527729 5795.1202 Loop time of 2.491e-06 on 1 procs for 0 steps with 2927 atoms 361.3% 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 | | 2.491e-06 | | |100.00 Nlocal: 2927.00 ave 2927 max 2927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12151.0 ave 12151 max 12151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231224.0 ave 231224 max 231224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462448.0 ave 462448 max 462448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462448 Ave neighs/atom = 157.99385 Neighbor list builds = 0 Dangerous builds = 0 2927 -12420.6058411372 eV 2.25277285291739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:48