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 = 3.6584030 3.6584030 3.6584030 Created orthogonal box = (0.0000000 -41.390106 0.0000000) to (6.3365399 41.390106 8.9612207) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3365399 5.1737632 5.9741471 Created 192 atoms using lattice units in orthogonal box = (0.0000000 -41.390106 0.0000000) to (6.3365399 41.390106 8.9612207) create_atoms CPU = 0.001 seconds 192 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3365399 5.1737632 5.9741471 Created 198 atoms using lattice units in orthogonal box = (0.0000000 -41.390106 0.0000000) to (6.3365399 41.390106 8.9612207) create_atoms CPU = 0.000 seconds 198 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 390 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_577453891941_005#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.580 | 4.580 | 4.580 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1192.0549 0 -1192.0549 259675.73 156 0 -1522.6866 0 -1522.6866 -5304.076 Loop time of 1.58823 on 1 procs for 156 steps with 390 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1192.05491777475 -1522.68509391947 -1522.6865951268 Force two-norm initial, final = 581.13994 0.12270334 Force max component initial, final = 154.99731 0.011834049 Final line search alpha, max atom move = 1.0000000 0.011834049 Iterations, force evaluations = 156 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 97.53 Neigh | 0.016322 | 0.016322 | 0.016322 | 0.0 | 1.03 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009377 | | | 0.59 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4603.00 ave 4603 max 4603 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: 81552.0 ave 81552 max 81552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81552 Ave neighs/atom = 209.10769 Neighbor list builds = 3 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156 0 -1522.6866 0 -1522.6866 -5304.076 4700.5197 204 0 -1527.5289 0 -1527.5289 -109.24883 4700.9206 Loop time of 0.29938 on 1 procs for 48 steps with 390 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1522.6865951268 -1527.52765270631 -1527.52886210112 Force two-norm initial, final = 172.10532 1.6117978 Force max component initial, final = 134.40937 0.35975717 Final line search alpha, max atom move = 0.00028878738 0.00010389333 Iterations, force evaluations = 48 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2748 | 0.2748 | 0.2748 | 0.0 | 91.79 Neigh | 0.01254 | 0.01254 | 0.01254 | 0.0 | 4.19 Comm | 0.0023779 | 0.0023779 | 0.0023779 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009667 | | | 3.23 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4662.00 ave 4662 max 4662 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: 82440.0 ave 82440 max 82440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82440 Ave neighs/atom = 211.38462 Neighbor list builds = 2 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.717 | 4.717 | 4.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1527.5289 0 -1527.5289 -109.24883 Loop time of 2.466e-06 on 1 procs for 0 steps with 390 atoms 202.8% 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 | | 2.466e-06 | | |100.00 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4622.00 ave 4622 max 4622 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: 82104.0 ave 82104 max 82104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82104 Ave neighs/atom = 210.52308 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.717 | 4.717 | 4.717 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 -1527.5289 -1527.5289 6.3258765 79.791066 9.3133933 -109.24883 -109.24883 -119.34774 -80.966984 -127.43176 2.3552432 73.556682 Loop time of 2.663e-06 on 1 procs for 0 steps with 390 atoms 225.3% 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 | | 2.663e-06 | | |100.00 Nlocal: 390.000 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4622.00 ave 4622 max 4622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41052.0 ave 41052 max 41052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82104.0 ave 82104 max 82104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82104 Ave neighs/atom = 210.52308 Neighbor list builds = 0 Dangerous builds = 0 390 -1527.52886210112 eV 2.35524319505936 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02