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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -39.806516 0.0000000) to (17.235204 39.806516 6.0935647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7450679 4.9753748 6.0935647 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -39.806516 0.0000000) to (17.235204 39.806516 6.0935647) create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7450679 4.9753748 6.0935647 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -39.806516 0.0000000) to (17.235204 39.806516 6.0935647) create_atoms CPU = 0.001 seconds 396 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 768 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3174.7295 0 -3174.7295 133611.86 86 0 -3353.336 0 -3353.336 5312.5257 Loop time of 1.72761 on 1 procs for 86 steps with 768 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 = -3174.72950144605 -3353.33323715439 -3353.33603773185 Force two-norm initial, final = 255.79486 0.16839318 Force max component initial, final = 41.898319 0.025008004 Final line search alpha, max atom move = 1.0000000 0.025008004 Iterations, force evaluations = 86 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6777 | 1.6777 | 1.6777 | 0.0 | 97.11 Neigh | 0.03511 | 0.03511 | 0.03511 | 0.0 | 2.03 Comm | 0.0089423 | 0.0089423 | 0.0089423 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00587 | | | 0.34 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656.00 ave 6656 max 6656 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: 189986.0 ave 189986 max 189986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189986 Ave neighs/atom = 247.37760 Neighbor list builds = 3 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -3353.336 0 -3353.336 5312.5257 8361.2656 89 0 -3353.3861 0 -3353.3861 904.04423 8382.9791 Loop time of 0.0544765 on 1 procs for 3 steps with 768 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 = -3353.33603773186 -3353.38474174261 -3353.38609925882 Force two-norm initial, final = 43.787621 0.86501846 Force max component initial, final = 41.532588 0.67401366 Final line search alpha, max atom move = 0.00021594648 0.00014555088 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053327 | 0.053327 | 0.053327 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024264 | 0.00024264 | 0.00024264 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009073 | | | 1.67 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656.00 ave 6656 max 6656 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: 190270.0 ave 190270 max 190270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190270 Ave neighs/atom = 247.74740 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3353.3861 0 -3353.3861 904.04423 Loop time of 1.536e-06 on 1 procs for 0 steps with 768 atoms 130.2% 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 | | 1.536e-06 | | |100.00 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656.00 ave 6656 max 6656 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: 190156.0 ave 190156 max 190156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190156 Ave neighs/atom = 247.59896 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 4 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 5.159 | 5.159 | 5.159 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 -3353.3861 -3353.3861 17.239035 79.613033 6.1080313 904.04423 904.04423 -128.84786 2939.0566 -98.076053 2.2766254 352.57595 Loop time of 1.477e-06 on 1 procs for 0 steps with 768 atoms 203.1% 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 | | 1.477e-06 | | |100.00 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656.00 ave 6656 max 6656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95078.0 ave 95078 max 95078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190156.0 ave 190156 max 190156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190156 Ave neighs/atom = 247.59896 Neighbor list builds = 0 Dangerous builds = 0 768 -3353.38609925882 eV 2.27662536218898 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02