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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 -51.183689 0) to (18.096167 51.183689 4.4549683) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9353182 5.4285731 4.4549683 Created 263 atoms using lattice units in orthogonal box = (0 -51.183689 0) to (18.096167 51.183689 4.4549683) create_atoms CPU = 0.001 seconds 263 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9353182 5.4285731 4.4549683 Created 265 atoms using lattice units in orthogonal box = (0 -51.183689 0) to (18.096167 51.183689 4.4549683) create_atoms CPU = 0.000 seconds 265 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 = 4 21 1 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 0 atoms, new total = 528 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 = 4 21 1 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) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3483.3783 0 -3483.3783 40344.918 102 0 -3575.325 0 -3575.325 16469.661 Loop time of 0.693728 on 1 procs for 102 steps with 528 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3483.37829519524 -3575.32151788669 -3575.32498979225 Force two-norm initial, final = 169.81214 0.2154387 Force max component initial, final = 50.451592 0.028900699 Final line search alpha, max atom move = 0.64823756 0.018734518 Iterations, force evaluations = 102 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68134 | 0.68134 | 0.68134 | 0.0 | 98.21 Neigh | 0.0063572 | 0.0063572 | 0.0063572 | 0.0 | 0.92 Comm | 0.004257 | 0.004257 | 0.004257 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001771 | | | 0.26 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6342 ave 6342 max 6342 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: 135798 ave 135798 max 135798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135798 Ave neighs/atom = 257.19318 Neighbor list builds = 2 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 = 4 21 1 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 : 102 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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -3575.325 0 -3575.325 16469.661 8252.6378 108 0 -3575.7138 0 -3575.7138 43.277633 8305.2372 Loop time of 0.0298603 on 1 procs for 6 steps with 528 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 = -3575.32498979225 -3575.71125471915 -3575.71381626014 Force two-norm initial, final = 156.81519 0.64157525 Force max component initial, final = 126.73407 0.41116174 Final line search alpha, max atom move = 0.00016457922 6.7668681e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029159 | 0.029159 | 0.029159 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016065 | 0.00016065 | 0.00016065 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005407 | | | 1.81 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 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: 135630 ave 135630 max 135630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135630 Ave neighs/atom = 256.875 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 = 4 21 1 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) = 5.072 | 5.072 | 5.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3575.7138 0 -3575.7138 43.277633 Loop time of 4.71e-07 on 1 procs for 0 steps with 528 atoms 0.0% 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 | | 4.71e-07 | | |100.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 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: 135470 ave 135470 max 135470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135470 Ave neighs/atom = 256.57197 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 = 4 21 1 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) = 5.072 | 5.072 | 5.072 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 -3575.7138 -3575.7138 18.084618 102.93078 4.4616698 43.277633 43.277633 79.267247 52.92613 -2.3604781 2.479991 354.81403 Loop time of 8.72e-07 on 1 procs for 0 steps with 528 atoms 114.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67735 ave 67735 max 67735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135470 ave 135470 max 135470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135470 Ave neighs/atom = 256.57197 Neighbor list builds = 0 Dangerous builds = 0 528 -3575.71381626014 eV 2.47999101756615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00