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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0 -47.230697 0) to (23.615349 47.230697 4.0499989) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5565526 5.5565526 4.0499989 Created 271 atoms using lattice units in orthogonal box = (0 -47.230697 0) to (23.615349 47.230697 4.0499989) create_atoms CPU = 0.002 seconds 271 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5565526 5.5565526 4.0499989 Created 273 atoms using lattice units in orthogonal box = (0 -47.230697 0) to (23.615349 47.230697 4.0499989) create_atoms CPU = 0.001 seconds 273 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 27 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 543 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_596300673917_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1540.89 0 -1540.89 51748.066 120 0 -1816.8174 0 -1816.8174 4833.9689 Loop time of 9.77502 on 1 procs for 120 steps with 543 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1540.89004706453 -1816.81580393652 -1816.81741907031 Force two-norm initial, final = 440.76572 0.16851255 Force max component initial, final = 125.52962 0.061663932 Final line search alpha, max atom move = 1 0.061663932 Iterations, force evaluations = 120 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7142 | 9.7142 | 9.7142 | 0.0 | 99.38 Neigh | 0.015693 | 0.015693 | 0.015693 | 0.0 | 0.16 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02116 | | | 0.22 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3853 ave 3853 max 3853 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: 44204 ave 44204 max 44204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44204 Ave neighs/atom = 81.406998 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -1816.8174 0 -1816.8174 4833.9689 9034.4895 129 0 -1817.0283 0 -1817.0283 -62.962507 9092.1164 Loop time of 0.476314 on 1 procs for 9 steps with 543 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1816.81741907031 -1817.02718403507 -1817.02832336415 Force two-norm initial, final = 57.546374 0.87686434 Force max component initial, final = 53.879128 0.59523741 Final line search alpha, max atom move = 0.00048557936 0.000289035 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47152 | 0.47152 | 0.47152 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093331 | 0.00093331 | 0.00093331 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003858 | | | 0.81 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 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: 44380 ave 44380 max 44380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44380 Ave neighs/atom = 81.731123 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.659 | 4.659 | 4.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1817.0283 0 -1817.0283 -62.962507 Loop time of 6.725e-06 on 1 procs for 0 steps with 543 atoms 327.1% 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 | | 6.725e-06 | | |100.00 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 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: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 79.948435 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.659 | 4.659 | 4.659 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 -1817.0283 -1817.0283 23.592308 95.277427 4.0448698 -62.962507 -62.962507 15.524687 -99.654682 -104.75753 2.5447099 362.22722 Loop time of 6.996e-06 on 1 procs for 0 steps with 543 atoms 300.2% 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 | | 6.996e-06 | | |100.00 Nlocal: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21706 ave 21706 max 21706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 79.948435 Neighbor list builds = 0 Dangerous builds = 0 543 -1817.02832336415 eV 2.54470993757717 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10