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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -37.728025 0.0000000) to (23.101861 37.728025 6.9654732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2003384 4.2869524 4.6436488 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -37.728025 0.0000000) to (23.101861 37.728025 6.9654732) create_atoms CPU = 0.001 seconds 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2003384 4.2869524 4.6436488 Created 531 atoms using lattice units in orthogonal box = (0.0000000 -37.728025 0.0000000) to (23.101861 37.728025 6.9654732) create_atoms CPU = 0.001 seconds 531 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 ghost atom cutoff = 8 binsize = 4, bins = 6 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 1053 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_044341472608_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 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4093.821 0 -4093.821 51304.298 93 0 -4223.9467 0 -4223.9467 1161.2099 Loop time of 1.56409 on 1 procs for 93 steps with 1053 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 = -4093.82104918548 -4223.94305413222 -4223.94672712864 Force two-norm initial, final = 245.77409 0.19857153 Force max component initial, final = 53.599563 0.077409553 Final line search alpha, max atom move = 1.0000000 0.077409553 Iterations, force evaluations = 93 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 97.96 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 0.79 Comm | 0.010509 | 0.010509 | 0.010509 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009079 | | | 0.58 Nlocal: 1053.00 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117.00 ave 6117 max 6117 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: 179118.0 ave 179118 max 179118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179118 Ave neighs/atom = 170.10256 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4223.9467 0 -4223.9467 1161.2099 12142.04 94 0 -4223.9482 0 -4223.9482 356.37741 12147.262 Loop time of 0.0270718 on 1 procs for 1 steps with 1053 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 = -4223.94672712864 -4223.94672712864 -4223.94824477458 Force two-norm initial, final = 9.9382883 0.53295074 Force max component initial, final = 7.6993963 0.38955703 Final line search alpha, max atom move = 0.00012988031 5.0595789e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0263 | 0.0263 | 0.0263 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015269 | 0.00015269 | 0.00015269 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006187 | | | 2.29 Nlocal: 1053.00 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 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: 179202.0 ave 179202 max 179202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179202 Ave neighs/atom = 170.18234 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 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.187 | 5.187 | 5.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4223.9482 0 -4223.9482 356.37741 Loop time of 2.324e-06 on 1 procs for 0 steps with 1053 atoms 172.1% 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 | | 2.324e-06 | | |100.00 Nlocal: 1053.00 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 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: 179192.0 ave 179192 max 179192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179192 Ave neighs/atom = 170.17284 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 ghost atom cutoff = 8 binsize = 4, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.187 | 5.187 | 5.187 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 -4223.9482 -4223.9482 23.106324 75.45605 6.9671227 356.37741 356.37741 -51.390981 1080.545 39.978212 2.2731854 937.90859 Loop time of 2.103e-06 on 1 procs for 0 steps with 1053 atoms 190.2% 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 | | 2.103e-06 | | |100.00 Nlocal: 1053.00 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89596.0 ave 89596 max 89596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179192.0 ave 179192 max 179192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179192 Ave neighs/atom = 170.17284 Neighbor list builds = 0 Dangerous builds = 0 1053 -4223.94824477458 eV 2.27318544464254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01