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 = 3.7004755 3.7004755 3.7004755 Created orthogonal box = (0.0000000 -45.772355 0.0000000) to (21.577295 45.772355 5.2332627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3462632 6.2824801 5.2332627 Created 407 atoms using lattice units in orthogonal box = (0.0000000 -45.772355 0.0000000) to (21.577295 45.772355 5.2332627) create_atoms CPU = 0.001 seconds 407 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3462632 6.2824801 5.2332627 Created 411 atoms using lattice units in orthogonal box = (0.0000000 -45.772355 0.0000000) to (21.577295 45.772355 5.2332627) create_atoms CPU = 0.001 seconds 411 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 24 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 815 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_466808877130_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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3012.8953 0 -3012.8953 57260.479 303 0 -3285.072 0 -3285.072 -87280.301 Loop time of 4.98475 on 1 procs for 303 steps with 815 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.89533005571 -3285.06886773246 -3285.0719963988 Force two-norm initial, final = 397.60203 0.17620542 Force max component initial, final = 95.528508 0.025514225 Final line search alpha, max atom move = 1.0000000 0.025514225 Iterations, force evaluations = 303 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.846 | 4.846 | 4.846 | 0.0 | 97.22 Neigh | 0.065055 | 0.065055 | 0.065055 | 0.0 | 1.31 Comm | 0.043409 | 0.043409 | 0.043409 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03027 | | | 0.61 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5715.00 ave 5715 max 5715 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: 127192.0 ave 127192 max 127192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127192 Ave neighs/atom = 156.06380 Neighbor list builds = 8 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.974 | 4.974 | 4.974 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303 0 -3285.072 0 -3285.072 -87280.301 10337.197 328 0 -3301.2248 0 -3301.2248 136.67005 9775.4245 Loop time of 0.24304 on 1 procs for 25 steps with 815 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 = -3285.0719963988 -3301.22296633889 -3301.22481731556 Force two-norm initial, final = 978.05598 4.7417442 Force max component initial, final = 622.19049 2.8366171 Final line search alpha, max atom move = 0.00013185947 0.00037403481 Iterations, force evaluations = 25 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21967 | 0.21967 | 0.21967 | 0.0 | 90.38 Neigh | 0.015506 | 0.015506 | 0.015506 | 0.0 | 6.38 Comm | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006302 | | | 2.59 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796.00 ave 5796 max 5796 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: 133134.0 ave 133134 max 133134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133134 Ave neighs/atom = 163.35460 Neighbor list builds = 2 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3301.2248 0 -3301.2248 136.67005 Loop time of 2.363e-06 on 1 procs for 0 steps with 815 atoms 169.3% 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 | | 2.363e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792.00 ave 5792 max 5792 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: 133176.0 ave 133176 max 133176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133176 Ave neighs/atom = 163.40613 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.113 | 5.113 | 5.113 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 -3301.2248 -3301.2248 21.239751 89.366906 5.1500268 136.67005 136.67005 -25.749945 453.85687 -18.096786 2.318441 2629.2295 Loop time of 2.082e-06 on 1 procs for 0 steps with 815 atoms 192.1% 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 | | 2.082e-06 | | |100.00 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792.00 ave 5792 max 5792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66588.0 ave 66588 max 66588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133176.0 ave 133176 max 133176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133176 Ave neighs/atom = 163.40613 Neighbor list builds = 0 Dangerous builds = 0 815 -3301.22481731556 eV 2.3184409898878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06