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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -31.582519 0.0000000) to (15.791260 31.582519 3.1582519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4215527 4.4215527 3.1582519 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -31.582519 0.0000000) to (15.791260 31.582519 3.1582519) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4215527 4.4215527 3.1582519 Created 101 atoms using lattice units in orthogonal box = (0.0000000 -31.582519 0.0000000) to (15.791260 31.582519 3.1582519) create_atoms CPU = 0.001 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 15 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 8.48804 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_228581001644_004#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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -978.81949 0 -978.81949 248568.21 83 0 -1270.7244 0 -1270.7244 33962.957 Loop time of 0.592112 on 1 procs for 83 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 = -978.819486983483 -1270.72320882103 -1270.7243944794 Force two-norm initial, final = 708.41205 0.19152756 Force max component initial, final = 238.84328 0.028174042 Final line search alpha, max atom move = 1.0000000 0.028174042 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56898 | 0.56898 | 0.56898 | 0.0 | 96.09 Neigh | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 0.85 Comm | 0.011193 | 0.011193 | 0.011193 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00688 | | | 1.16 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3219.00 ave 3219 max 3219 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: 33202.0 ave 33202 max 33202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33202 Ave neighs/atom = 165.18408 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -1270.7244 0 -1270.7244 33962.957 3150.2159 591 0 -1284.1426 0 -1284.1426 -492.31601 3168.9599 Loop time of 2.57364 on 1 procs for 508 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 = -1270.7243944794 -1284.14171244435 -1284.1426419495 Force two-norm initial, final = 156.75507 3.2341776 Force max component initial, final = 130.38169 1.9741068 Final line search alpha, max atom move = 0.00036374665 0.00071807474 Iterations, force evaluations = 508 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3829 | 2.3829 | 2.3829 | 0.0 | 92.59 Neigh | 0.019583 | 0.019583 | 0.019583 | 0.0 | 0.76 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1289 | | | 5.01 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212.00 ave 3212 max 3212 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: 31714.0 ave 31714 max 31714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31714 Ave neighs/atom = 157.78109 Neighbor list builds = 4 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.550 | 4.550 | 4.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1284.1426 0 -1284.1426 -492.31601 Loop time of 6.455e-06 on 1 procs for 0 steps with 201 atoms 185.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3229.00 ave 3229 max 3229 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: 31672.0 ave 31672 max 31672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31672 Ave neighs/atom = 157.57214 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.550 | 4.550 | 4.550 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 -1284.1426 -1284.1426 16.412574 67.220291 2.8723653 -492.31601 -492.31601 -767.74185 198.52479 -907.73098 2.6105945 677.44771 Loop time of 6.635e-06 on 1 procs for 0 steps with 201 atoms 226.1% 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 | | 6.635e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3229.00 ave 3229 max 3229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15836.0 ave 15836 max 15836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31672.0 ave 31672 max 31672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31672 Ave neighs/atom = 157.57214 Neighbor list builds = 0 Dangerous builds = 0 201 -1284.1426419495 eV 2.61059445960862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03