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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 -46.350966 0) to (56.768107 46.350966 9.5955615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4877837 5.9594099 6.397041 Created 1661 atoms using lattice units in orthogonal box = (0 -46.350966 0) to (56.768107 46.350966 9.5955615) create_atoms CPU = 0.001 seconds 1661 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4877837 5.9594099 6.397041 Created 1685 atoms using lattice units in orthogonal box = (0 -46.350966 0) to (56.768107 46.350966 9.5955615) create_atoms CPU = 0.001 seconds 1685 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 = 18 29 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 5 atoms, new total = 3341 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_534993486058_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 = 18 29 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) = 5.606 | 5.606 | 5.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18846.868 0 -18846.868 34346.864 59 0 -19176.885 0 -19176.885 4032.2107 Loop time of 2.56498 on 1 procs for 59 steps with 3341 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 = -18846.8680164878 -19176.866386099 -19176.8849405854 Force two-norm initial, final = 261.30493 0.61336843 Force max component initial, final = 25.81206 0.12311649 Final line search alpha, max atom move = 1 0.12311649 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5569 | 2.5569 | 2.5569 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031428 | 0.0031428 | 0.0031428 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004909 | | | 0.19 Nlocal: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7537 ave 7537 max 7537 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: 258922 ave 258922 max 258922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258922 Ave neighs/atom = 77.498354 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 = 18 29 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.609 | 5.609 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -19176.885 0 -19176.885 4032.2107 50496.769 65 0 -19177.92 0 -19177.92 -684.34608 50579.011 Loop time of 0.185272 on 1 procs for 6 steps with 3341 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 = -19176.8849405854 -19177.9078805922 -19177.9203929243 Force two-norm initial, final = 370.38525 39.203274 Force max component initial, final = 369.31316 27.515352 Final line search alpha, max atom move = 2.642142e-05 0.00072699468 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18372 | 0.18372 | 0.18372 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022436 | 0.00022436 | 0.00022436 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001324 | | | 0.71 Nlocal: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 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: 257772 ave 257772 max 257772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257772 Ave neighs/atom = 77.154145 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 = 18 29 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) = 5.86 | 5.86 | 5.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19177.92 0 -19177.92 -684.34608 Loop time of 7.12e-07 on 1 procs for 0 steps with 3341 atoms 140.4% 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 | | 7.12e-07 | | |100.00 Nlocal: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 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: 257684 ave 257684 max 257684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257684 Ave neighs/atom = 77.127806 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 = 18 29 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) = 5.86 | 5.86 | 5.86 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 -19177.92 -19177.92 56.680999 93.220452 9.5724174 -684.34608 -684.34608 -792.28062 -391.26413 -869.49349 2.4389592 2240.3344 Loop time of 7.32e-07 on 1 procs for 0 steps with 3341 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 3341 ave 3341 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7929 ave 7929 max 7929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128842 ave 128842 max 128842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 257684 ave 257684 max 257684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257684 Ave neighs/atom = 77.127806 Neighbor list builds = 0 Dangerous builds = 0 3341 -19177.9203929243 eV 2.4389592483047 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02