LAMMPS (23 Jun 2022) 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 = 3.9173861 3.9173861 3.9173861 Created orthogonal box = (0 -40.71067 0) to (28.786791 40.71067 5.5400205) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3970646 5.2773091 5.5400205 Created 432 atoms using lattice units in orthogonal box = (0 -40.71067 0) to (28.786791 40.71067 5.5400205) create_atoms CPU = 0.000 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3970646 5.2773091 5.5400205 Created 440 atoms using lattice units in orthogonal box = (0 -40.71067 0) to (28.786791 40.71067 5.5400205) create_atoms CPU = 0.000 seconds 440 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 11 31 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, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 872 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_500121566391_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 11 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.911 | 4.911 | 4.911 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3004.583 0 -3004.583 429993.14 72 0 -5007.7889 0 -5007.7889 42329.371 Loop time of 2.2837 on 1 procs for 72 steps with 872 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 = -3004.58299328996 -5007.78469933507 -5007.78889800007 Force two-norm initial, final = 3039.0657 0.33907639 Force max component initial, final = 500.41214 0.029547496 Final line search alpha, max atom move = 1 0.029547496 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2748 | 2.2748 | 2.2748 | 0.0 | 99.61 Neigh | 0.0054025 | 0.0054025 | 0.0054025 | 0.0 | 0.24 Comm | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001941 | | | 0.08 Nlocal: 872 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36592 ave 36592 max 36592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36592 Ave neighs/atom = 41.963303 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 11 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.911 | 4.911 | 4.911 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -5007.7889 0 -5007.7889 42329.371 12985.027 83 0 -5010.4757 0 -5010.4757 -815.14425 13171.269 Loop time of 0.215809 on 1 procs for 11 steps with 872 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5007.78889800008 -5010.47268042398 -5010.4757378391 Force two-norm initial, final = 600.35599 12.619902 Force max component initial, final = 412.76897 8.8605525 Final line search alpha, max atom move = 9.5834041e-05 0.00084914255 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21493 | 0.21493 | 0.21493 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014188 | 0.00014188 | 0.00014188 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007387 | | | 0.34 Nlocal: 872 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3202 ave 3202 max 3202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36592 ave 36592 max 36592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36592 Ave neighs/atom = 41.963303 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 11 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5010.4757 0 -5010.4757 -815.14425 Loop time of 6.81e-07 on 1 procs for 0 steps with 872 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 872 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36592 ave 36592 max 36592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36592 Ave neighs/atom = 41.963303 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 11 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.099 | 5.099 | 5.099 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 -5010.4757 -5010.4757 28.853387 82.279732 5.5480192 -815.14425 -815.14425 -1009.9148 -356.14856 -1079.3694 2.5729464 220.52272 Loop time of 5e-07 on 1 procs for 0 steps with 872 atoms 200.0% 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 | | 5e-07 | | |100.00 Nlocal: 872 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3172 ave 3172 max 3172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18296 ave 18296 max 18296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36592 ave 36592 max 36592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36592 Ave neighs/atom = 41.963303 Neighbor list builds = 0 Dangerous builds = 0 872 -5010.47573783911 eV 2.57294637946223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02