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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 -75.175979 0) to (37.587989 75.175979 4.9355448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4806878 6.4806878 4.9355448 Created 463 atoms using lattice units in orthogonal box = (0 -75.175979 0) to (37.587989 75.175979 4.9355448) create_atoms CPU = 0.000 seconds 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4806878 6.4806878 4.9355448 Created 465 atoms using lattice units in orthogonal box = (0 -75.175979 0) to (37.587989 75.175979 4.9355448) create_atoms CPU = 0.000 seconds 465 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 6 22 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, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 928 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_370271093517_004#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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 5.846 | 5.846 | 5.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1717.052 0 -1717.052 15594.394 62 0 -1872.8359 0 -1872.8359 2548.5609 Loop time of 0.949136 on 1 procs for 62 steps with 928 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 = -1717.05200085636 -1872.83421895498 -1872.8358579193 Force two-norm initial, final = 198.78804 0.099981671 Force max component initial, final = 54.471153 0.020781248 Final line search alpha, max atom move = 1 0.020781248 Iterations, force evaluations = 62 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93337 | 0.93337 | 0.93337 | 0.0 | 98.34 Neigh | 0.0084042 | 0.0084042 | 0.0084042 | 0.0 | 0.89 Comm | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002362 | | | 0.25 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11914 ave 11914 max 11914 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: 352268 ave 352268 max 352268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352268 Ave neighs/atom = 379.59914 Neighbor list builds = 1 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.859 | 5.859 | 5.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -1872.8359 0 -1872.8359 2548.5609 27892.875 68 0 -1873.0519 0 -1873.0519 7.5213114 28056.917 Loop time of 0.0683012 on 1 procs for 6 steps with 928 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 = -1872.8358579193 -1873.05165213178 -1873.05193600795 Force two-norm initial, final = 85.830949 0.30786865 Force max component initial, final = 71.449345 0.22567577 Final line search alpha, max atom move = 0.0006019256 0.00013584003 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066866 | 0.066866 | 0.066866 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033415 | 0.00033415 | 0.00033415 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001101 | | | 1.61 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 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: 351742 ave 351742 max 351742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351742 Ave neighs/atom = 379.03233 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 6.114 | 6.114 | 6.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1873.0519 0 -1873.0519 7.5213114 Loop time of 8.82e-07 on 1 procs for 0 steps with 928 atoms 226.8% 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 | | 8.82e-07 | | |100.00 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 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: 351290 ave 351290 max 351290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351290 Ave neighs/atom = 378.54526 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.1002 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) = 6.114 | 6.114 | 6.114 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 -1873.0519 -1873.0519 37.53987 151.12833 4.9453988 7.5213114 7.5213114 5.1959242 4.4551765 12.912834 3.1090986 748.24392 Loop time of 5.21e-07 on 1 procs for 0 steps with 928 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12540 ave 12540 max 12540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175645 ave 175645 max 175645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351290 ave 351290 max 351290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351290 Ave neighs/atom = 378.54526 Neighbor list builds = 0 Dangerous builds = 0 928 -1873.05193600795 eV 3.10909863014259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01