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 -39.277856 0) to (27.773639 39.277856 5.5) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9012303 6.1612324 5.5 Created 408 atoms using lattice units in orthogonal box = (0 -39.277856 0) to (27.773639 39.277856 5.5) create_atoms CPU = 0.000 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9012303 6.1612324 5.5 Created 410 atoms using lattice units in orthogonal box = (0 -39.277856 0) to (27.773639 39.277856 5.5) create_atoms CPU = 0.000 seconds 410 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 = 9 25 2 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 = 818 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_068985622065_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 25 2 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2782.0848 0 -2782.0848 122959.67 52 0 -3176.4755 0 -3176.4755 20928.456 Loop time of 0.622796 on 1 procs for 52 steps with 818 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2782.08482134746 -3176.47268865875 -3176.47554047132 Force two-norm initial, final = 720.3435 0.19344222 Force max component initial, final = 249.50225 0.031704333 Final line search alpha, max atom move = 1 0.031704333 Iterations, force evaluations = 52 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61993 | 0.61993 | 0.61993 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015983 | 0.0015983 | 0.0015983 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001268 | | | 0.20 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4082 ave 4082 max 4082 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: 63936 ave 63936 max 63936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63936 Ave neighs/atom = 78.161369 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 = 9 25 2 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3176.4755 0 -3176.4755 20928.456 11999.779 66 0 -3178.0494 0 -3178.0494 -21.775535 12125.967 Loop time of 0.102344 on 1 procs for 14 steps with 818 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 = -3176.47554047132 -3178.04781532227 -3178.0494022582 Force two-norm initial, final = 303.38833 1.1255756 Force max component initial, final = 264.33357 0.68381643 Final line search alpha, max atom move = 0.00031217458 0.00021347011 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098874 | 0.098874 | 0.098874 | 0.0 | 96.61 Neigh | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 2.12 Comm | 0.00026972 | 0.00026972 | 0.00026972 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001028 | | | 1.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 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: 63172 ave 63172 max 63172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63172 Ave neighs/atom = 77.227384 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 = 9 25 2 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) = 4.732 | 4.732 | 4.732 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.0494 0 -3178.0494 -21.775535 Loop time of 7.42e-07 on 1 procs for 0 steps with 818 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 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: 63172 ave 63172 max 63172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63172 Ave neighs/atom = 77.227384 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 = 9 25 2 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) = 4.732 | 4.732 | 4.732 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 -3178.0494 -3178.0494 27.749459 79.590888 5.4903306 -21.775535 -21.775535 -24.111259 48.976927 -90.192273 2.5017547 554.13124 Loop time of 4.9e-07 on 1 procs for 0 steps with 818 atoms 204.1% 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 | | 4.9e-07 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31586 ave 31586 max 31586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63172 ave 63172 max 63172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63172 Ave neighs/atom = 77.227384 Neighbor list builds = 0 Dangerous builds = 0 818 -3178.0494022582 eV 2.50175468815147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00