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 = 4.0729351 4.0729351 4.0729351 Created orthogonal box = (0 -48.191617 0) to (59.022436 48.191617 9.9766126) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7454213 6.1960651 6.6510751 Created 1670 atoms using lattice units in orthogonal box = (0 -48.191617 0) to (59.022436 48.191617 9.9766126) create_atoms CPU = 0.001 seconds 1670 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7454213 6.1960651 6.6510751 Created 1694 atoms using lattice units in orthogonal box = (0 -48.191617 0) to (59.022436 48.191617 9.9766126) create_atoms CPU = 0.001 seconds 1694 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3364 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_813575892799_002#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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.618 | 5.618 | 5.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8830.748 0 -8830.748 48760.507 97 0 -9538.3264 0 -9538.3264 7922.3827 Loop time of 6.52975 on 1 procs for 97 steps with 3364 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8830.74803332103 -9538.3176199776 -9538.32642541757 Force two-norm initial, final = 617.39036 0.26237194 Force max component initial, final = 155.3709 0.051748973 Final line search alpha, max atom move = 1 0.051748973 Iterations, force evaluations = 97 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4949 | 6.4949 | 6.4949 | 0.0 | 99.47 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 0.31 Comm | 0.0056756 | 0.0056756 | 0.0056756 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008976 | | | 0.14 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7991 ave 7991 max 7991 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: 265302 ave 265302 max 265302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265302 Ave neighs/atom = 78.865042 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.62 | 5.62 | 5.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -9538.3264 0 -9538.3264 7922.3827 56754.688 105 0 -9539.8963 0 -9539.8963 128.73161 57157.845 Loop time of 0.36888 on 1 procs for 8 steps with 3364 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9538.32642541756 -9539.89468087762 -9539.8962803776 Force two-norm initial, final = 519.5783 8.5267399 Force max component initial, final = 421.1998 7.0485312 Final line search alpha, max atom move = 0.00012040652 0.00084868914 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36675 | 0.36675 | 0.36675 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030536 | 0.00030536 | 0.00030536 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001823 | | | 0.49 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8097 ave 8097 max 8097 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: 263988 ave 263988 max 263988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263988 Ave neighs/atom = 78.474435 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.869 | 5.869 | 5.869 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9539.8963 0 -9539.8963 128.73161 Loop time of 9.12e-07 on 1 procs for 0 steps with 3364 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 | | 9.12e-07 | | |100.00 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7965 ave 7965 max 7965 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: 263230 ave 263230 max 263230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263230 Ave neighs/atom = 78.249108 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.869 | 5.869 | 5.869 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 -9539.8963 -9539.8963 59.106566 97.072325 9.9619576 128.73161 128.73161 107.43024 198.98808 79.776517 2.5798439 2201.54 Loop time of 4.81e-07 on 1 procs for 0 steps with 3364 atoms 415.8% 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 | | 4.81e-07 | | |100.00 Nlocal: 3364 ave 3364 max 3364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7965 ave 7965 max 7965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131615 ave 131615 max 131615 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263230 ave 263230 max 263230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263230 Ave neighs/atom = 78.249108 Neighbor list builds = 0 Dangerous builds = 0 3364 -9539.8962803776 eV 2.57984391442161 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07