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 = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0 -77 0) to (47.152677 77 9.5262794) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4530307 5.5 6.3508529 Created 2352 atoms using lattice units in orthogonal box = (0 -77 0) to (47.152677 77 9.5262794) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4530307 5.5 6.3508529 Created 2358 atoms using lattice units in orthogonal box = (0 -77 0) to (47.152677 77 9.5262794) create_atoms CPU = 0.001 seconds 2358 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 4710 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_307252285625_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.211 | 6.211 | 6.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16080.804 0 -16080.804 91038.051 39 0 -18345.12 0 -18345.12 11195.503 Loop time of 2.27886 on 1 procs for 39 steps with 4710 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 = -16080.8039673187 -18345.1048134908 -18345.1195110572 Force two-norm initial, final = 3064.9554 0.6184699 Force max component initial, final = 782.50796 0.10529723 Final line search alpha, max atom move = 1 0.10529723 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002986 | 0.002986 | 0.002986 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005019 | | | 0.22 Nlocal: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10472 ave 10472 max 10472 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: 367884 ave 367884 max 367884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367884 Ave neighs/atom = 78.107006 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.211 | 6.211 | 6.211 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -18345.12 0 -18345.12 11195.503 69175.195 47 0 -18347.551 0 -18347.551 -275.93698 69576.989 Loop time of 0.334527 on 1 procs for 8 steps with 4710 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18345.1195110572 -18347.5462514164 -18347.5510015177 Force two-norm initial, final = 898.30363 21.450291 Force max component initial, final = 741.22157 15.790593 Final line search alpha, max atom move = 5.0324498e-05 0.00079465365 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31873 | 0.31873 | 0.31873 | 0.0 | 95.28 Neigh | 0.012873 | 0.012873 | 0.012873 | 0.0 | 3.85 Comm | 0.00049113 | 0.00049113 | 0.00049113 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002432 | | | 0.73 Nlocal: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10442 ave 10442 max 10442 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: 365484 ave 365484 max 365484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365484 Ave neighs/atom = 77.597452 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.5 | 6.5 | 6.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18347.551 0 -18347.551 -275.93698 Loop time of 6.21e-07 on 1 procs for 0 steps with 4710 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10442 ave 10442 max 10442 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: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 77.592357 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 48 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.5 | 6.5 | 6.5 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 -18347.551 -18347.551 47.141554 155.13536 9.5137326 -275.93698 -275.93698 -363.53037 -190.32158 -273.95901 2.440467 2142.6987 Loop time of 7.22e-07 on 1 procs for 0 steps with 4710 atoms 277.0% 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 | | 7.22e-07 | | |100.00 Nlocal: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10442 ave 10442 max 10442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182730 ave 182730 max 182730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 77.592357 Neighbor list builds = 0 Dangerous builds = 0 4710 -18347.5510015177 eV 2.4404670450634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02