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 = 3.8787405 3.8787405 3.8787405 Created orthogonal box = (0 -76.795143 0) to (47.027229 76.795143 9.500935) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4385231 5.4853674 6.3339566 Created 2350 atoms using lattice units in orthogonal box = (0 -76.795143 0) to (47.027229 76.795143 9.500935) create_atoms CPU = 0.001 seconds 2350 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4385231 5.4853674 6.3339566 Created 2356 atoms using lattice units in orthogonal box = (0 -76.795143 0) to (47.027229 76.795143 9.500935) create_atoms CPU = 0.001 seconds 2356 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 41 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 4706 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17084.921 0 -17084.921 68409.23 77 0 -18304.667 0 -18304.667 11073.526 Loop time of 3.41213 on 1 procs for 77 steps with 4706 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 = -17084.921290702 -18304.6493495591 -18304.6668917332 Force two-norm initial, final = 1138.2015 0.48535268 Force max component initial, final = 262.35195 0.078845546 Final line search alpha, max atom move = 1 0.078845546 Iterations, force evaluations = 77 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3566 | 3.3566 | 3.3566 | 0.0 | 98.37 Neigh | 0.03843 | 0.03843 | 0.03843 | 0.0 | 1.13 Comm | 0.0072677 | 0.0072677 | 0.0072677 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00986 | | | 0.29 Nlocal: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13011 ave 13011 max 13011 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: 626228 ave 626228 max 626228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626228 Ave neighs/atom = 133.07012 Neighbor list builds = 2 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 41 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -18304.667 0 -18304.667 11073.526 68624.546 84 0 -18306.574 0 -18306.574 12.818883 69045.508 Loop time of 0.269393 on 1 procs for 7 steps with 4706 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 = -18304.6668917332 -18306.5715199947 -18306.5744234355 Force two-norm initial, final = 845.45273 6.6503134 Force max component initial, final = 634.83854 5.8936972 Final line search alpha, max atom move = 4.4634389e-05 0.00026306157 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24643 | 0.24643 | 0.24643 | 0.0 | 91.48 Neigh | 0.019364 | 0.019364 | 0.019364 | 0.0 | 7.19 Comm | 0.00077054 | 0.00077054 | 0.00077054 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002828 | | | 1.05 Nlocal: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 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: 625618 ave 625618 max 625618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625618 Ave neighs/atom = 132.9405 Neighbor list builds = 1 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18306.574 0 -18306.574 12.818883 Loop time of 5.61e-07 on 1 procs for 0 steps with 4706 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 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: 625618 ave 625618 max 625618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625618 Ave neighs/atom = 132.9405 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 13 41 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 11.09 | 11.09 | 11.09 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 -18306.574 -18306.574 47.034376 154.51125 9.5007949 12.818883 12.818883 -52.202653 -46.099831 136.75913 2.5132042 2090.0885 Loop time of 7.22e-07 on 1 procs for 0 steps with 4706 atoms 415.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12947 ave 12947 max 12947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312809 ave 312809 max 312809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625618 ave 625618 max 625618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625618 Ave neighs/atom = 132.9405 Neighbor list builds = 0 Dangerous builds = 0 4706 -18306.5744234355 eV 2.51320415677153 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03