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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -41.616935 0.0000000) to (18.020662 41.616935 6.3712660) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0068872 5.2021169 6.3712660 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -41.616935 0.0000000) to (18.020662 41.616935 6.3712660) create_atoms CPU = 0.001 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0068872 5.2021169 6.3712660 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.616935 0.0000000) to (18.020662 41.616935 6.3712660) create_atoms CPU = 0.001 seconds 396 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 28 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 772 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 28 3 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) = 4.504 | 4.504 | 4.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3087.6212 0 -3087.6212 40385.64 182 0 -3252.2583 0 -3252.2583 -6681.9883 Loop time of 0.865243 on 1 procs for 182 steps with 772 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 = -3087.62120218101 -3252.25523303057 -3252.25832691754 Force two-norm initial, final = 168.53295 0.16982905 Force max component initial, final = 32.886054 0.027404189 Final line search alpha, max atom move = 1.0000000 0.027404189 Iterations, force evaluations = 182 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8235 | 0.8235 | 0.8235 | 0.0 | 95.18 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.34 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01122 | | | 1.30 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644.00 ave 3644 max 3644 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: 58656.0 ave 58656 max 58656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58656 Ave neighs/atom = 75.979275 Neighbor list builds = 4 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 28 3 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182 0 -3252.2583 0 -3252.2583 -6681.9883 9556.4493 189 0 -3252.5378 0 -3252.5378 17.743578 9501.2396 Loop time of 0.025645 on 1 procs for 7 steps with 772 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 = -3252.25832691754 -3252.53764822031 -3252.53782212919 Force two-norm initial, final = 90.451212 0.36597182 Force max component initial, final = 78.240442 0.12756471 Final line search alpha, max atom move = 0.00079623416 0.00010157138 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023777 | 0.023777 | 0.023777 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028469 | 0.00028469 | 0.00028469 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 6.17 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3547.00 ave 3547 max 3547 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: 58272.0 ave 58272 max 58272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58272 Ave neighs/atom = 75.481865 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 27 3 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3252.5378 0 -3252.5378 17.743578 Loop time of 1.957e-06 on 1 procs for 0 steps with 772 atoms 153.3% 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 | | 1.957e-06 | | |100.00 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3553.00 ave 3553 max 3553 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: 58544.0 ave 58544 max 58544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58544 Ave neighs/atom = 75.834197 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 27 3 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) = 4.645 | 4.645 | 4.645 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 -3252.5378 -3252.5378 17.913784 83.078019 6.3842048 17.743578 17.743578 21.383422 11.02196 20.82535 2.4090414 970.91646 Loop time of 2.227e-06 on 1 procs for 0 steps with 772 atoms 224.5% 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 | | 2.227e-06 | | |100.00 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3553.00 ave 3553 max 3553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29272.0 ave 29272 max 29272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58544.0 ave 58544 max 58544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58544 Ave neighs/atom = 75.834197 Neighbor list builds = 0 Dangerous builds = 0 772 -3252.53774492919 eV 2.409041395447 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01