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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 -30.913717 0.0000000) to (15.455423 30.913717 2.8700001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7306194 3.7306194 2.8700001 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.913717 0.0000000) to (15.455423 30.913717 2.8700001) create_atoms CPU = 0.001 seconds 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7306194 3.7306194 2.8700001 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.913717 0.0000000) to (15.455423 30.913717 2.8700001) create_atoms CPU = 0.001 seconds 117 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 228 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -962.19382 0 -962.19382 1395.4666 34 0 -968.83731 0 -968.83731 -8570.7515 Loop time of 0.125097 on 1 procs for 34 steps with 228 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 = -962.193822755938 -968.836550607178 -968.837307434323 Force two-norm initial, final = 16.616215 0.088432004 Force max component initial, final = 7.9373333 0.021349312 Final line search alpha, max atom move = 1.0000000 0.021349312 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12033 | 0.12033 | 0.12033 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028021 | 0.0028021 | 0.0028021 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001967 | | | 1.57 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2237.00 ave 2237 max 2237 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: 14704.0 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 64.491228 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -968.83731 0 -968.83731 -8570.7515 2742.4836 42 0 -968.93136 0 -968.93136 2400.8649 2724.2221 Loop time of 0.0220096 on 1 procs for 8 steps with 228 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -968.837307434323 -968.931288315619 -968.931357452784 Force two-norm initial, final = 30.665113 0.20795230 Force max component initial, final = 27.380241 0.10659406 Final line search alpha, max atom move = 0.0011941500 0.00012728930 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020076 | 0.020076 | 0.020076 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043345 | 0.00043345 | 0.00043345 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0015 | | | 6.81 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212.00 ave 2212 max 2212 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: 14852.0 ave 14852 max 14852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14852 Ave neighs/atom = 65.140351 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -968.93136 0 -968.93136 2400.8649 Loop time of 5.893e-06 on 1 procs for 0 steps with 228 atoms 186.7% 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 | | 5.893e-06 | | |100.00 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212.00 ave 2212 max 2212 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: 14888.0 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 65.298246 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.544 | 4.544 | 4.544 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 -968.93136 -968.93136 15.459851 61.827434 2.8500729 2400.8649 2400.8649 62.708333 7143.5957 -3.7091758 2.3491781 175.62027 Loop time of 6.455e-06 on 1 procs for 0 steps with 228 atoms 170.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212.00 ave 2212 max 2212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7444.00 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14888.0 ave 14888 max 14888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14888 Ave neighs/atom = 65.298246 Neighbor list builds = 0 Dangerous builds = 0 228 -968.931334652784 eV 2.34917813975738 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00