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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -59.027257 0.0000000) to (41.738573 59.027257 5.0991783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2296378 5.7265249 5.0991783 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.027257 0.0000000) to (41.738573 59.027257 5.0991783) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2296378 5.7265249 5.0991783 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.027257 0.0000000) to (41.738573 59.027257 5.0991783) create_atoms CPU = 0.002 seconds 1080 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 11 31 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2136 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.044 | 6.044 | 6.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 684.47708 0 684.47708 3021954.7 391 0 -9043.4742 0 -9043.4742 680.87197 Loop time of 11.1087 on 1 procs for 391 steps with 2136 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 = 684.477079560794 -9043.46606193922 -9043.47424614356 Force two-norm initial, final = 30021.401 0.42905350 Force max component initial, final = 4550.1810 0.054544594 Final line search alpha, max atom move = 0.78197123 0.042652303 Iterations, force evaluations = 391 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 96.25 Neigh | 0.28017 | 0.28017 | 0.28017 | 0.0 | 2.52 Comm | 0.072344 | 0.072344 | 0.072344 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06444 | | | 0.58 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11061.0 ave 11061 max 11061 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: 345680.0 ave 345680 max 345680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345680 Ave neighs/atom = 161.83521 Neighbor list builds = 14 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.044 | 6.044 | 6.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391 0 -9043.4742 0 -9043.4742 680.87197 25125.829 436 0 -9086.6063 0 -9086.6063 -14.932448 25104.485 Loop time of 0.854924 on 1 procs for 45 steps with 2136 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 = -9043.47424614346 -9086.60387379756 -9086.60631199626 Force two-norm initial, final = 1601.9607 5.6975607 Force max component initial, final = 1291.8975 2.2108665 Final line search alpha, max atom move = 0.00014594103 0.00032265614 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72765 | 0.72765 | 0.72765 | 0.0 | 85.11 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 11.87 Comm | 0.0051913 | 0.0051913 | 0.0051913 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02063 | | | 2.41 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11385.0 ave 11385 max 11385 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: 346336.0 ave 346336 max 346336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346336 Ave neighs/atom = 162.14232 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 11 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.185 | 6.185 | 6.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9086.6063 0 -9086.6063 -14.932448 Loop time of 1.627e-06 on 1 procs for 0 steps with 2136 atoms 122.9% 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 | | 1.627e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11385.0 ave 11385 max 11385 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: 346240.0 ave 346240 max 346240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346240 Ave neighs/atom = 162.09738 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 11 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.185 | 6.185 | 6.185 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 -9086.6063 -9086.6063 41.1245 123.29214 4.951255 -14.932448 -14.932448 121.8678 -147.35822 -19.306926 2.3726813 2805.5896 Loop time of 1.893e-06 on 1 procs for 0 steps with 2136 atoms 211.3% 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 | | 1.893e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11385.0 ave 11385 max 11385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173120.0 ave 173120 max 173120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346240.0 ave 346240 max 346240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346240 Ave neighs/atom = 162.09738 Neighbor list builds = 0 Dangerous builds = 0 2136 -9086.60631199624 eV 2.37268134069577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12