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 = 4.1529443 4.1529443 4.1529443 Created orthogonal box = (0 -64.871064 0) to (32.435532 64.871064 4.1529443) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8490304 5.8490304 4.1529443 Created 488 atoms using lattice units in orthogonal box = (0 -64.871064 0) to (32.435532 64.871064 4.1529443) create_atoms CPU = 0.000 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8490304 5.8490304 4.1529443 Created 490 atoms using lattice units in orthogonal box = (0 -64.871064 0) to (32.435532 64.871064 4.1529443) create_atoms CPU = 0.000 seconds 490 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 9 34 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 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 976 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_946831081299_000#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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.606 | 4.606 | 4.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1577.5855 0 -1577.5855 239127.01 76 0 -2953.9289 0 -2953.9289 3873.124 Loop time of 0.334771 on 1 procs for 76 steps with 976 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1577.58546142409 -2953.92659993107 -2953.92892797255 Force two-norm initial, final = 3410.7736 0.51076276 Force max component initial, final = 1040.2834 0.12719852 Final line search alpha, max atom move = 1 0.12719852 Iterations, force evaluations = 76 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32256 | 0.32256 | 0.32256 | 0.0 | 96.35 Neigh | 0.0067442 | 0.0067442 | 0.0067442 | 0.0 | 2.01 Comm | 0.0033305 | 0.0033305 | 0.0033305 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002135 | | | 0.64 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 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: 99436 ave 99436 max 99436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99436 Ave neighs/atom = 101.88115 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.999 | 4.999 | 4.999 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -2953.9289 0 -2953.9289 3873.124 17476.649 80 0 -2954.0163 0 -2954.0163 57.179446 17519.993 Loop time of 0.0172225 on 1 procs for 4 steps with 976 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 = -2953.92892797255 -2954.01495128188 -2954.01633398182 Force two-norm initial, final = 77.974079 1.2553141 Force max component initial, final = 60.625257 0.87801622 Final line search alpha, max atom move = 9.6416213e-05 8.4654998e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016465 | 0.016465 | 0.016465 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016489 | 0.00016489 | 0.00016489 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000593 | | | 3.44 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 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: 100360 ave 100360 max 100360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100360 Ave neighs/atom = 102.82787 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.834 | 4.834 | 4.834 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2954.0163 0 -2954.0163 57.179446 Loop time of 8.92e-07 on 1 procs for 0 steps with 976 atoms 112.1% 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 | | 8.92e-07 | | |100.00 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 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: 98100 ave 98100 max 98100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98100 Ave neighs/atom = 100.5123 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 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) = 4.834 | 4.834 | 4.834 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 -2954.0163 -2954.0163 32.396674 130.10058 4.1567535 57.179446 57.179446 80.197044 52.228427 39.112869 2.6798578 203.48711 Loop time of 4.91e-07 on 1 procs for 0 steps with 976 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49050 ave 49050 max 49050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98100 ave 98100 max 98100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98100 Ave neighs/atom = 100.5123 Neighbor list builds = 0 Dangerous builds = 0 976 -2954.01633398182 eV 2.67985783714019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00