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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -26.149911 0.0000000) to (26.149911 26.149911 2.4599767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4712271 3.4712271 2.4599767 Created 226 atoms using lattice units in orthogonal box = (0.0000000 -26.149911 0.0000000) to (26.149911 26.149911 2.4599767) create_atoms CPU = 0.002 seconds 226 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4712271 3.4712271 2.4599767 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -26.149911 0.0000000) to (26.149911 26.149911 2.4599767) create_atoms CPU = 0.001 seconds 227 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 14 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 448 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.887 | 4.887 | 4.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2910.1011 0 -2910.1011 2195350.4 78 0 -5662.7269 0 -5662.7269 6658.0485 Loop time of 11.59 on 1 procs for 78 steps with 448 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 = -2910.10107852143 -5662.72194726691 -5662.726877977 Force two-norm initial, final = 14914.075 0.60382910 Force max component initial, final = 7328.0868 0.072151732 Final line search alpha, max atom move = 0.60829772 0.043889734 Iterations, force evaluations = 78 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 99.57 Neigh | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.13 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01264 | | | 0.11 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6311.00 ave 6311 max 6311 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: 112272.0 ave 112272 max 112272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112272 Ave neighs/atom = 250.60714 Neighbor list builds = 1 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 7 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.886 | 4.886 | 4.886 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -5662.7269 0 -5662.7269 6658.0485 3364.3519 117 0 -5668.4472 0 -5668.4472 2411.8652 3370.681 Loop time of 3.18754 on 1 procs for 39 steps with 448 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 = -5662.72687797701 -5668.44402850933 -5668.44717187581 Force two-norm initial, final = 233.11545 9.8169385 Force max component initial, final = 169.23632 5.8898665 Final line search alpha, max atom move = 0.00012377786 0.00072903506 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1527 | 3.1527 | 3.1527 | 0.0 | 98.91 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.40 Comm | 0.0055356 | 0.0055356 | 0.0055356 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01638 | | | 0.51 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 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: 112312.0 ave 112312 max 112312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112312 Ave neighs/atom = 250.69643 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5668.4472 0 -5668.4472 2411.8652 Loop time of 6.164e-06 on 1 procs for 0 steps with 448 atoms 162.2% 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 | | 6.164e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 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: 112328.0 ave 112328 max 112328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112328 Ave neighs/atom = 250.73214 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.025 | 5.025 | 5.025 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 -5668.4472 -5668.4472 26.701315 53.256827 2.3703349 2411.8652 2411.8652 2284.897 2253.1027 2697.5957 2.0320543 216.72042 Loop time of 6.826e-06 on 1 procs for 0 steps with 448 atoms 293.0% 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 | | 6.826e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172.00 ave 6172 max 6172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56164.0 ave 56164 max 56164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112328.0 ave 112328 max 112328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112328 Ave neighs/atom = 250.73214 Neighbor list builds = 0 Dangerous builds = 0 448 -5668.44717187583 eV 2.03205428112826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15