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 = 4.9493556 4.9493556 4.9493556 Created orthogonal box = (0 -57.718908 0) to (20.406716 57.718908 6.9994458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.4027653 8.4880747 6.9994458 Created 272 atoms using lattice units in orthogonal box = (0 -57.718908 0) to (20.406716 57.718908 6.9994458) create_atoms CPU = 0.000 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.4027653 8.4880747 6.9994458 Created 274 atoms using lattice units in orthogonal box = (0 -57.718908 0) to (20.406716 57.718908 6.9994458) create_atoms CPU = 0.000 seconds 274 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 5 24 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 9.825618267059326 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 546 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_116920074573_005#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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -990.66196 0 -990.66196 19583.004 86 0 -1100.3229 0 -1100.3229 3595.479 Loop time of 0.313705 on 1 procs for 86 steps with 546 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -990.661959154158 -1100.32184528436 -1100.32291793164 Force two-norm initial, final = 227.01723 0.051049191 Force max component initial, final = 105.13621 0.011532815 Final line search alpha, max atom move = 1 0.011532815 Iterations, force evaluations = 86 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30535 | 0.30535 | 0.30535 | 0.0 | 97.34 Neigh | 0.0044764 | 0.0044764 | 0.0044764 | 0.0 | 1.43 Comm | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 0.44 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 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: 73668 ave 73668 max 73668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73668 Ave neighs/atom = 134.92308 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -1100.3229 0 -1100.3229 3595.479 16488.641 91 0 -1100.4751 0 -1100.4751 -0.54583084 16621.5 Loop time of 0.0152803 on 1 procs for 5 steps with 546 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1100.32291793164 -1100.47427731005 -1100.47513726218 Force two-norm initial, final = 64.269162 0.2795603 Force max component initial, final = 40.445938 0.21712761 Final line search alpha, max atom move = 0.00022393999 4.8623555e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014742 | 0.014742 | 0.014742 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012232 | 0.00012232 | 0.00012232 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004156 | | | 2.72 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4173 ave 4173 max 4173 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: 73608 ave 73608 max 73608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73608 Ave neighs/atom = 134.81319 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 4.704 | 4.704 | 4.704 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1100.4751 0 -1100.4751 -0.54583084 Loop time of 5.71e-07 on 1 procs for 0 steps with 546 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4173 ave 4173 max 4173 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: 73336 ave 73336 max 73336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73336 Ave neighs/atom = 134.31502 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 4.704 | 4.704 | 4.704 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 -1100.4751 -1100.4751 20.488192 115.75695 7.0084102 -0.54583084 -0.54583084 -12.959574 20.987184 -9.6651019 3.325487 825.51878 Loop time of 4.31e-07 on 1 procs for 0 steps with 546 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4173 ave 4173 max 4173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36668 ave 36668 max 36668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73336 ave 73336 max 73336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73336 Ave neighs/atom = 134.31502 Neighbor list builds = 0 Dangerous builds = 0 546 -1100.47569051249 eV 3.32548695169766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00