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 = 4.0453532 4.0453532 4.0453532 Created orthogonal box = (0 -53.05431 0) to (37.515063 53.05431 5.7209934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9795465 6.7860164 5.7209934 Created 683 atoms using lattice units in orthogonal box = (0 -53.05431 0) to (37.515063 53.05431 5.7209934) create_atoms CPU = 0.005 seconds 683 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9795465 6.7860164 5.7209934 Created 691 atoms using lattice units in orthogonal box = (0 -53.05431 0) to (37.515063 53.05431 5.7209934) create_atoms CPU = 0.005 seconds 691 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 13 34 2 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 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1363 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_461927113651_001#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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 13 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.66 | 4.66 | 4.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4535.8415 0 -4535.8415 2489.7666 76 0 -4567.112 0 -4567.112 -3582.7041 Loop time of 15.3925 on 1 procs for 76 steps with 1363 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 = -4535.84147979297 -4567.10766819975 -4567.11202061937 Force two-norm initial, final = 34.562854 0.15929918 Force max component initial, final = 5.6080571 0.048642146 Final line search alpha, max atom move = 1 0.048642146 Iterations, force evaluations = 76 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 99.62 Neigh | 0.014816 | 0.014816 | 0.014816 | 0.0 | 0.10 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02336 | | | 0.15 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5237 ave 5237 max 5237 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: 74064 ave 74064 max 74064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74064 Ave neighs/atom = 54.338958 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 13 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.66 | 4.66 | 4.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4567.112 0 -4567.112 -3582.7041 22773.396 80 0 -4567.2544 0 -4567.2544 -1.2413397 22660.155 Loop time of 0.708867 on 1 procs for 4 steps with 1363 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 = -4567.11202061937 -4567.25174774802 -4567.25437363043 Force two-norm initial, final = 89.537349 0.26697387 Force max component initial, final = 63.454179 0.15419227 Final line search alpha, max atom move = 0.00015275818 2.3554131e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70484 | 0.70484 | 0.70484 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076826 | 0.00076826 | 0.00076826 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003263 | | | 0.46 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248 ave 5248 max 5248 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: 73780 ave 73780 max 73780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73780 Ave neighs/atom = 54.130594 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.868 | 4.868 | 4.868 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4567.2544 0 -4567.2544 -1.2413397 Loop time of 6.395e-06 on 1 procs for 0 steps with 1363 atoms 297.1% 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 | | 6.395e-06 | | |100.00 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248 ave 5248 max 5248 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: 73870 ave 73870 max 73870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73870 Ave neighs/atom = 54.196625 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.868 | 4.868 | 4.868 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 -4567.2544 -4567.2544 37.485163 105.76636 5.7155219 -1.2413397 -1.2413397 -10.893409 -0.60866699 7.7780571 2.5479891 1106.7901 Loop time of 6.886e-06 on 1 procs for 0 steps with 1363 atoms 290.4% 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 | | 6.886e-06 | | |100.00 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5248 ave 5248 max 5248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36935 ave 36935 max 36935 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73870 ave 73870 max 73870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73870 Ave neighs/atom = 54.196625 Neighbor list builds = 0 Dangerous builds = 0 1363 -4567.25437363043 eV 2.54798909042404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16