LAMMPS (2 Aug 2023 - Update 1) 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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 -77.025126 0) to (47.168064 77.025126 9.529388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4548101 5.5017947 6.3529253 Created 2351 atoms using lattice units in orthogonal box = (0 -77.025126 0) to (47.168064 77.025126 9.529388) create_atoms CPU = 0.001 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4548101 5.5017947 6.3529253 Created 2357 atoms using lattice units in orthogonal box = (0 -77.025126 0) to (47.168064 77.025126 9.529388) create_atoms CPU = 0.001 seconds 2357 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 4691 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17715.392 0 -17715.392 23501.577 92 0 -18286.989 0 -18286.989 2188.2678 Loop time of 4.67206 on 1 procs for 92 steps with 4691 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17715.3918306042 -18286.9734003107 -18286.9887334661 Force two-norm initial, final = 635.13172 0.49802771 Force max component initial, final = 114.03648 0.11487535 Final line search alpha, max atom move = 0.57581373 0.066146803 Iterations, force evaluations = 92 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5305 | 4.5305 | 4.5305 | 0.0 | 96.97 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 2.52 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01175 | | | 0.25 Nlocal: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18349 ave 18349 max 18349 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: 1.16971e+06 ave 1.16971e+06 max 1.16971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169708 Ave neighs/atom = 249.35152 Neighbor list builds = 4 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -18286.989 0 -18286.989 2188.2678 69242.936 95 0 -18287.256 0 -18287.256 -560.43415 69341.038 Loop time of 0.142338 on 1 procs for 3 steps with 4691 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18286.9887334662 -18287.2408203507 -18287.2557385758 Force two-norm initial, final = 217.23154 51.62066 Force max component initial, final = 205.80804 37.987855 Final line search alpha, max atom move = 1.7352373e-05 0.00065917944 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14055 | 0.14055 | 0.14055 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033268 | 0.00033268 | 0.00033268 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001451 | | | 1.02 Nlocal: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18349 ave 18349 max 18349 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: 1.1698e+06 ave 1.1698e+06 max 1.1698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169804 Ave neighs/atom = 249.37199 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18287.256 0 -18287.256 -560.43415 Loop time of 1.002e-06 on 1 procs for 0 steps with 4691 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18349 ave 18349 max 18349 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: 1.16901e+06 ave 1.16901e+06 max 1.16901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169008 Ave neighs/atom = 249.2023 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 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 -18287.256 -18287.256 47.162098 154.43618 9.5202458 -560.43415 -560.43415 -877.62675 3.0350884 -806.71078 2.4396573 2040.8871 Loop time of 1.122e-06 on 1 procs for 0 steps with 4691 atoms 356.5% 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 | | 1.122e-06 | | |100.00 Nlocal: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18349 ave 18349 max 18349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584504 ave 584504 max 584504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.16901e+06 ave 1.16901e+06 max 1.16901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1169008 Ave neighs/atom = 249.2023 Neighbor list builds = 0 Dangerous builds = 0 4691 -18287.2557385758 eV 2.43965725933702 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05