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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -36.290157 0.0000000) to (8.5530001 36.290157 4.0319229) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7516667 4.0319229 4.0319229 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.290157 0.0000000) to (8.5530001 36.290157 4.0319229) create_atoms CPU = 0.002 seconds 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7516667 4.0319229 4.0319229 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.290157 0.0000000) to (8.5530001 36.290157 4.0319229) create_atoms CPU = 0.001 seconds 110 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 ghost atom cutoff = 6 binsize = 3, bins = 3 25 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 214 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_549900287421_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 ghost atom cutoff = 6 binsize = 3, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -886.93207 0 -886.93207 39059.174 54 0 -913.13911 0 -913.13911 -5751.4589 Loop time of 1.4348 on 1 procs for 54 steps with 214 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 = -886.932067517667 -913.138486959527 -913.13910816842 Force two-norm initial, final = 131.52830 0.068162293 Force max component initial, final = 62.044574 0.012968258 Final line search alpha, max atom move = 1.0000000 0.012968258 Iterations, force evaluations = 54 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 99.21 Neigh | 0.0026538 | 0.0026538 | 0.0026538 | 0.0 | 0.18 Comm | 0.0047163 | 0.0047163 | 0.0047163 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004023 | | | 0.28 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887.00 ave 1887 max 1887 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: 13736.0 ave 13736 max 13736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13736 Ave neighs/atom = 64.186916 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.407 | 4.407 | 4.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -913.13911 0 -913.13911 -5751.4589 2502.9348 57 0 -913.17096 0 -913.17096 1982.5233 2491.5855 Loop time of 0.0746252 on 1 procs for 3 steps with 214 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 = -913.13910816842 -913.17022576364 -913.170957018453 Force two-norm initial, final = 19.769604 0.18852468 Force max component initial, final = 14.380873 0.13165156 Final line search alpha, max atom move = 0.00042334141 5.5733556e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073662 | 0.073662 | 0.073662 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021359 | 0.00021359 | 0.00021359 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007491 | | | 1.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1882.00 ave 1882 max 1882 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: 13684.0 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13684 Ave neighs/atom = 63.943925 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 ghost atom cutoff = 6 binsize = 3, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -913.17096 0 -913.17096 1982.5233 Loop time of 6.575e-06 on 1 procs for 0 steps with 214 atoms 167.3% 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 | | 6.575e-06 | | |100.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1882.00 ave 1882 max 1882 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: 13684.0 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13684 Ave neighs/atom = 63.943925 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 ghost atom cutoff = 6 binsize = 3, bins = 3 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.545 | 4.545 | 4.545 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 -913.17096 -913.17096 8.534553 72.580314 4.0223158 1982.5233 1982.5233 84.473965 5932.9332 -69.837203 2.2965652 201.71189 Loop time of 6.425e-06 on 1 procs for 0 steps with 214 atoms 202.3% 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 | | 6.425e-06 | | |100.00 Nlocal: 214.000 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1882.00 ave 1882 max 1882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6842.00 ave 6842 max 6842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13684.0 ave 13684 max 13684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13684 Ave neighs/atom = 63.943925 Neighbor list builds = 0 Dangerous builds = 0 214 -913.170957018453 eV 2.29656520735483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01