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 = 4.1537001 4.1537001 4.1537001 Created orthogonal box = (0 -61.469148 0) to (50.189349 61.469148 10.174446) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1877279 5.8943018 6.7829638 Created 1751 atoms using lattice units in orthogonal box = (0 -61.469148 0) to (50.189349 61.469148 10.174446) create_atoms CPU = 0.001 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1877279 5.8943018 6.7829638 Created 1759 atoms using lattice units in orthogonal box = (0 -61.469148 0) to (50.189349 61.469148 10.174446) create_atoms CPU = 0.001 seconds 1759 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 29 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 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 3488 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_463728687265_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: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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 6.59 | 6.59 | 6.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7192.7087 0 -7192.7087 165844.06 113 0 -10543.719 0 -10543.719 1074.1752 Loop time of 2.67223 on 1 procs for 113 steps with 3488 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 = -7192.70866695605 -10543.7090418951 -10543.7185391878 Force two-norm initial, final = 4778.9128 0.28135242 Force max component initial, final = 759.13201 0.035718424 Final line search alpha, max atom move = 1 0.035718424 Iterations, force evaluations = 113 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6049 | 2.6049 | 2.6049 | 0.0 | 97.48 Neigh | 0.048742 | 0.048742 | 0.048742 | 0.0 | 1.82 Comm | 0.0085334 | 0.0085334 | 0.0085334 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01007 | | | 0.38 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10758 ave 10758 max 10758 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: 488848 ave 488848 max 488848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488848 Ave neighs/atom = 140.15138 Neighbor list builds = 3 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.59 | 6.59 | 6.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -10543.719 0 -10543.719 1074.1752 62778.294 116 0 -10543.86 0 -10543.86 -469.66152 62845.06 Loop time of 0.0617018 on 1 procs for 3 steps with 3488 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 = -10543.7185391879 -10543.8499036128 -10543.8596174327 Force two-norm initial, final = 108.22951 34.459054 Force max component initial, final = 107.34176 27.088595 Final line search alpha, max atom move = 3.6785224e-05 0.00099646005 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060627 | 0.060627 | 0.060627 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018322 | 0.00018322 | 0.00018322 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008912 | | | 1.44 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10754 ave 10754 max 10754 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: 488798 ave 488798 max 488798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488798 Ave neighs/atom = 140.13704 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 6.857 | 6.857 | 6.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10543.86 0 -10543.86 -469.66152 Loop time of 7.51e-07 on 1 procs for 0 steps with 3488 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10754 ave 10754 max 10754 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: 488624 ave 488624 max 488624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488624 Ave neighs/atom = 140.08716 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 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) = 6.857 | 6.857 | 6.857 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 -10543.86 -10543.86 50.138384 123.26181 10.16886 -469.66152 -469.66152 -689.89734 -224.98344 -494.10377 2.6625165 2162.6884 Loop time of 1.573e-06 on 1 procs for 0 steps with 3488 atoms 254.3% 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 | | 1.573e-06 | | |100.00 Nlocal: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10754 ave 10754 max 10754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244312 ave 244312 max 244312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488624 ave 488624 max 488624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488624 Ave neighs/atom = 140.08716 Neighbor list builds = 0 Dangerous builds = 0 3488 -10543.8596174327 eV 2.66251652302449 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02