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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -34.984103 0.0000000) to (30.294152 34.984103 5.9411719) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4374118 5.3816420 5.9411719 Created 627 atoms using lattice units in orthogonal box = (0.0000000 -34.984103 0.0000000) to (30.294152 34.984103 5.9411719) create_atoms CPU = 0.004 seconds 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4374118 5.3816420 5.9411719 Created 628 atoms using lattice units in orthogonal box = (0.0000000 -34.984103 0.0000000) to (30.294152 34.984103 5.9411719) create_atoms CPU = 0.004 seconds 628 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 = 8 18 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 35 atoms, new total = 1220 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 = 8 18 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) = 5.484 | 5.484 | 5.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4828.7069 0 -4828.7069 -1910.3584 61 0 -4857.5588 0 -4857.5588 3391.0431 Loop time of 3.02969 on 1 procs for 61 steps with 1220 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 = -4828.70688210188 -4857.55406597488 -4857.55884784169 Force two-norm initial, final = 24.021836 0.25276550 Force max component initial, final = 4.1641493 0.068776016 Final line search alpha, max atom move = 1.0000000 0.068776016 Iterations, force evaluations = 61 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9567 | 2.9567 | 2.9567 | 0.0 | 97.59 Neigh | 0.035839 | 0.035839 | 0.035839 | 0.0 | 1.18 Comm | 0.02023 | 0.02023 | 0.02023 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0169 | | | 0.56 Nlocal: 1220.00 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860.00 ave 7860 max 7860 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: 241266.0 ave 241266 max 241266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241266 Ave neighs/atom = 197.75902 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 = 8 18 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.485 | 5.485 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -4857.5588 0 -4857.5588 3391.0431 12593.071 62 0 -4857.5589 0 -4857.5589 3200.8299 12593.652 Loop time of 0.0832832 on 1 procs for 1 steps with 1220 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 = -4857.55884784162 -4857.55884784162 -4857.55889146002 Force two-norm initial, final = 2.4817608 0.53552865 Force max component initial, final = 2.2626913 0.44401453 Final line search alpha, max atom move = 0.00044195158 0.00019623292 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081441 | 0.081441 | 0.081441 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047786 | 0.00047786 | 0.00047786 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 1.64 Nlocal: 1220.00 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775.00 ave 7775 max 7775 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: 241146.0 ave 241146 max 241146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241146 Ave neighs/atom = 197.66066 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 = 8 18 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) = 5.623 | 5.623 | 5.623 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4857.5589 0 -4857.5589 3200.8299 Loop time of 6.405e-06 on 1 procs for 0 steps with 1220 atoms 187.4% 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 | | 6.405e-06 | | |100.00 Nlocal: 1220.00 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775.00 ave 7775 max 7775 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: 241144.0 ave 241144 max 241144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241144 Ave neighs/atom = 197.65902 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 = 8 18 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) = 5.623 | 5.623 | 5.623 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 -4857.5589 -4857.5589 30.294576 69.968207 5.9413627 3200.8299 3200.8299 -56.488746 9638.6061 20.372431 2.2602068 1091.4154 Loop time of 7.377e-06 on 1 procs for 0 steps with 1220 atoms 257.6% 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 | | 7.377e-06 | | |100.00 Nlocal: 1220.00 ave 1220 max 1220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775.00 ave 7775 max 7775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120572.0 ave 120572 max 120572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241144.0 ave 241144 max 241144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241144 Ave neighs/atom = 197.65902 Neighbor list builds = 0 Dangerous builds = 0 1220 -4857.55889146002 eV 2.26020677976482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03