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 = 3.4986963 3.4986963 3.4986963 Created orthogonal box = (0.0000000 -36.694637 0.0000000) to (44.941568 36.694637 8.5700208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7198360 5.3374017 5.7133472 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -36.694637 0.0000000) to (44.941568 36.694637 8.5700208) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7198360 5.3374017 5.7133472 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -36.694637 0.0000000) to (44.941568 36.694637 8.5700208) create_atoms CPU = 0.002 seconds 1321 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 20 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2629 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.479 | 6.479 | 6.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10162.671 0 -10162.671 72610.208 140 0 -10770.644 0 -10770.644 209.85406 Loop time of 6.0567 on 1 procs for 140 steps with 2629 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 = -10162.6711839788 -10770.6329622968 -10770.6435369426 Force two-norm initial, final = 1126.2714 0.39323888 Force max component initial, final = 203.96287 0.12878174 Final line search alpha, max atom move = 0.82123629 0.10576024 Iterations, force evaluations = 140 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9324 | 5.9324 | 5.9324 | 0.0 | 97.95 Neigh | 0.060196 | 0.060196 | 0.060196 | 0.0 | 0.99 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0372 | | | 0.61 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9142.00 ave 9142 max 9142 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: 457970.0 ave 457970 max 457970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457970 Ave neighs/atom = 174.19932 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.482 | 6.482 | 6.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -10770.644 0 -10770.644 209.85406 28265.892 143 0 -10770.758 0 -10770.758 8.5144382 28267.513 Loop time of 0.112353 on 1 procs for 3 steps with 2629 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 = -10770.6435369426 -10770.7561232657 -10770.7580903522 Force two-norm initial, final = 81.664858 0.63778293 Force max component initial, final = 69.151390 0.21042445 Final line search alpha, max atom move = 0.00012447540 2.6192668e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10966 | 0.10966 | 0.10966 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039718 | 0.00039718 | 0.00039718 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002299 | | | 2.05 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383.00 ave 9383 max 9383 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: 458078.0 ave 458078 max 458078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458078 Ave neighs/atom = 174.24040 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.620 | 6.620 | 6.620 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10770.758 0 -10770.758 8.5144382 Loop time of 2.417e-06 on 1 procs for 0 steps with 2629 atoms 206.9% 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 | | 2.417e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387.00 ave 9387 max 9387 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: 457922.0 ave 457922 max 457922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457922 Ave neighs/atom = 174.18106 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.620 | 6.620 | 6.620 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 -10770.758 -10770.758 44.908523 73.556814 8.5572835 8.5144382 8.5144382 11.917894 5.7477993 7.8776218 2.1898092 1346.4421 Loop time of 2.916e-06 on 1 procs for 0 steps with 2629 atoms 308.6% 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 | | 2.916e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9387.00 ave 9387 max 9387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228961.0 ave 228961 max 228961 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 457922.0 ave 457922 max 457922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 457922 Ave neighs/atom = 174.18106 Neighbor list builds = 0 Dangerous builds = 0 2629 -10770.7580903522 eV 2.18980919292547 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07