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 = 2.8147787 2.8147787 2.8147787 Created orthogonal box = (0.0000000 -28.147787 0.0000000) to (14.073894 28.147787 2.8147787) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9406902 3.9406902 2.8147787 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -28.147787 0.0000000) to (14.073894 28.147787 2.8147787) create_atoms CPU = 0.000 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9406902 3.9406902 2.8147787 Created 101 atoms using lattice units in orthogonal box = (0.0000000 -28.147787 0.0000000) to (14.073894 28.147787 2.8147787) create_atoms CPU = 0.000 seconds 101 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 16 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 201 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -724.90333 0 -724.90333 157949.88 32 0 -823.45423 0 -823.45423 16242.857 Loop time of 0.109298 on 1 procs for 32 steps with 201 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 = -724.903328123615 -823.453429423162 -823.454232946826 Force two-norm initial, final = 218.31408 0.12294145 Force max component initial, final = 97.883402 0.029055627 Final line search alpha, max atom move = 1.0000000 0.029055627 Iterations, force evaluations = 32 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10691 | 0.10691 | 0.10691 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014705 | 0.0014705 | 0.0014705 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000916 | | | 0.84 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973.00 ave 2973 max 2973 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: 33624.0 ave 33624 max 33624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33624 Ave neighs/atom = 167.28358 Neighbor list builds = 0 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -823.45423 0 -823.45423 16242.857 2230.1434 45 0 -823.73722 0 -823.73722 -103.68173 2248.9669 Loop time of 0.0307087 on 1 procs for 13 steps with 201 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 = -823.454232946826 -823.736528463543 -823.737219964856 Force two-norm initial, final = 52.125958 1.0084605 Force max component initial, final = 49.791789 0.64529902 Final line search alpha, max atom move = 0.0010794830 0.00069658929 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028686 | 0.028686 | 0.028686 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037713 | 0.00037713 | 0.00037713 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001646 | | | 5.36 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 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: 33262.0 ave 33262 max 33262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33262 Ave neighs/atom = 165.48259 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -823.73722 0 -823.73722 -103.68173 Loop time of 1.906e-06 on 1 procs for 0 steps with 201 atoms 104.9% 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 | | 1.906e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 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: 33186.0 ave 33186 max 33186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33186 Ave neighs/atom = 165.10448 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.549 | 4.549 | 4.549 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 -823.73722 -823.73722 14.051861 56.972902 2.8091885 -103.68173 -103.68173 -458.99491 271.60416 -123.65444 2.2968052 140.0863 Loop time of 1.68e-06 on 1 procs for 0 steps with 201 atoms 119.0% 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 | | 1.68e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16593.0 ave 16593 max 16593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33186.0 ave 33186 max 33186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33186 Ave neighs/atom = 165.10448 Neighbor list builds = 0 Dangerous builds = 0 201 -823.737219964856 eV 2.29680524594623 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00