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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -36.222572 0.0000000) to (9.0556431 36.222572 2.8636458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6222572 3.6222572 2.8636458 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -36.222572 0.0000000) to (9.0556431 36.222572 2.8636458) create_atoms CPU = 0.001 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6222572 3.6222572 2.8636458 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -36.222572 0.0000000) to (9.0556431 36.222572 2.8636458) create_atoms CPU = 0.000 seconds 82 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 23 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 160 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_343168101490_001#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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.401 | 4.401 | 4.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -675.47558 0 -675.47558 20982.536 13 0 -682.61674 0 -682.61674 10241.049 Loop time of 0.682267 on 1 procs for 13 steps with 160 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 = -675.475575539918 -682.616077689085 -682.616738210688 Force two-norm initial, final = 27.848453 0.073565379 Force max component initial, final = 9.8194651 0.0088411656 Final line search alpha, max atom move = 1.0000000 0.0088411656 Iterations, force evaluations = 13 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68074 | 0.68074 | 0.68074 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095351 | 0.00095351 | 0.00095351 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005696 | | | 0.08 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2451.00 ave 2451 max 2451 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: 14072.0 ave 14072 max 14072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14072 Ave neighs/atom = 87.950000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.400 | 4.400 | 4.400 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -682.61674 0 -682.61674 10241.049 1878.6586 28 0 -682.82602 0 -682.82602 5.6934245 1889.4113 Loop time of 0.527434 on 1 procs for 15 steps with 160 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -682.616738210688 -682.825861350722 -682.826018969114 Force two-norm initial, final = 31.861538 0.42785741 Force max component initial, final = 31.672917 0.22017353 Final line search alpha, max atom move = 0.0035051745 0.00077174664 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5209 | 0.5209 | 0.5209 | 0.0 | 98.76 Neigh | 0.002467 | 0.002467 | 0.002467 | 0.0 | 0.47 Comm | 0.00082115 | 0.00082115 | 0.00082115 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00325 | | | 0.62 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2397.00 ave 2397 max 2397 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: 16360.0 ave 16360 max 16360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16360 Ave neighs/atom = 102.25000 Neighbor list builds = 1 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.538 | 4.538 | 4.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -682.82602 0 -682.82602 5.6934245 Loop time of 2.92e-06 on 1 procs for 0 steps with 160 atoms 171.2% 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 | | 2.92e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2397.00 ave 2397 max 2397 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: 16296.0 ave 16296 max 16296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16296 Ave neighs/atom = 101.85000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 3 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.538 | 4.538 | 4.538 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 -682.82602 -682.82602 9.0299552 73.463215 2.8482032 5.6934245 5.6934245 -186.17238 55.242904 148.00975 2.321379 82.978287 Loop time of 2.934e-06 on 1 procs for 0 steps with 160 atoms 136.3% 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 | | 2.934e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2397.00 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8148.00 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16296.0 ave 16296 max 16296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16296 Ave neighs/atom = 101.85000 Neighbor list builds = 0 Dangerous builds = 0 160 -682.826018969114 eV 2.32137901363885 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01