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 -56.644444 0) to (28.322222 56.644444 3.8903564) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8094339 4.8094339 3.8903564 Created 424 atoms using lattice units in orthogonal box = (0 -56.644444 0) to (28.322222 56.644444 3.8903564) create_atoms CPU = 0.000 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8094339 4.8094339 3.8903564 Created 426 atoms using lattice units in orthogonal box = (0 -56.644444 0) to (28.322222 56.644444 3.8903564) create_atoms CPU = 0.000 seconds 426 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 = 6 24 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 2 atoms, new total = 848 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 = 6 24 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) = 5.42 | 5.42 | 5.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2935.4966 0 -2935.4966 76626.799 44 0 -3302.1891 0 -3302.1891 10039.265 Loop time of 0.345225 on 1 procs for 44 steps with 848 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2935.49656921217 -3302.18632881702 -3302.1890774879 Force two-norm initial, final = 663.5134 0.16203615 Force max component initial, final = 194.67919 0.024008645 Final line search alpha, max atom move = 1 0.024008645 Iterations, force evaluations = 44 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33674 | 0.33674 | 0.33674 | 0.0 | 97.54 Neigh | 0.0050366 | 0.0050366 | 0.0050366 | 0.0 | 1.46 Comm | 0.0022239 | 0.0022239 | 0.0022239 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001221 | | | 0.35 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10087 ave 10087 max 10087 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: 214204 ave 214204 max 214204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214204 Ave neighs/atom = 252.59906 Neighbor list builds = 1 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 = 6 24 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 : 44 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) = 5.42 | 5.42 | 5.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3302.1891 0 -3302.1891 10039.265 12482.57 53 0 -3302.5276 0 -3302.5276 23.238959 12546.32 Loop time of 0.0668725 on 1 procs for 9 steps with 848 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 = -3302.18907748792 -3302.52734756185 -3302.52757101682 Force two-norm initial, final = 141.6441 0.4931717 Force max component initial, final = 111.93419 0.28085875 Final line search alpha, max atom move = 0.00089212245 0.0002505604 Iterations, force evaluations = 9 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065029 | 0.065029 | 0.065029 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040519 | 0.00040519 | 0.00040519 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001438 | | | 2.15 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 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: 212340 ave 212340 max 212340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212340 Ave neighs/atom = 250.40094 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 = 6 24 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3302.5276 0 -3302.5276 23.238959 Loop time of 1.182e-06 on 1 procs for 0 steps with 848 atoms 84.6% 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 | | 1.182e-06 | | |100.00 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 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: 211664 ave 211664 max 211664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211664 Ave neighs/atom = 249.60377 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 = 6 24 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) = 5.558 | 5.558 | 5.558 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 -3302.5276 -3302.5276 28.305128 114.12763 3.8838321 23.238959 23.238959 23.017337 10.893768 35.805772 2.4887408 432.42546 Loop time of 7.11e-07 on 1 procs for 0 steps with 848 atoms 140.6% 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 | | 7.11e-07 | | |100.00 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10108 ave 10108 max 10108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105832 ave 105832 max 105832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211664 ave 211664 max 211664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211664 Ave neighs/atom = 249.60377 Neighbor list builds = 0 Dangerous builds = 0 848 -3302.52757101682 eV 2.48874083047481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00