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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -49.883063 0) to (7.0545304 49.883063 5.76) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0545304 6.6510751 5.76 Created 120 atoms using lattice units in orthogonal box = (0 -49.883063 0) to (7.0545304 49.883063 5.76) create_atoms CPU = 0.000 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0545304 6.6510751 5.76 Created 122 atoms using lattice units in orthogonal box = (0 -49.883063 0) to (7.0545304 49.883063 5.76) create_atoms CPU = 0.000 seconds 122 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 = 3 31 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 = 242 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_774911580446_001#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 = 3 31 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -583.70418 0 -583.70418 261096.19 41 0 -948.42499 0 -948.42499 21838.865 Loop time of 0.142976 on 1 procs for 41 steps with 242 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 = -583.704178975427 -948.424078200344 -948.42498817585 Force two-norm initial, final = 1100.0861 0.086993859 Force max component initial, final = 481.6981 0.020374496 Final line search alpha, max atom move = 1 0.020374496 Iterations, force evaluations = 41 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1415 | 0.1415 | 0.1415 | 0.0 | 98.97 Neigh | 0.00052895 | 0.00052895 | 0.00052895 | 0.0 | 0.37 Comm | 0.00061885 | 0.00061885 | 0.00061885 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003246 | | | 0.23 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 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: 18452 ave 18452 max 18452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18452 Ave neighs/atom = 76.247934 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 31 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -948.42499 0 -948.42499 21838.865 4053.9063 52 0 -948.82297 0 -948.82297 -608.54739 4102.8946 Loop time of 0.025859 on 1 procs for 11 steps with 242 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -948.42498817585 -948.822075434651 -948.822968198813 Force two-norm initial, final = 97.539085 3.1253245 Force max component initial, final = 70.599415 2.5280111 Final line search alpha, max atom move = 0.00035229345 0.00089060175 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02484 | 0.02484 | 0.02484 | 0.0 | 96.06 Neigh | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 1.97 Comm | 0.00012299 | 0.00012299 | 0.00012299 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003865 | | | 1.49 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2184 ave 2184 max 2184 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: 18244 ave 18244 max 18244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18244 Ave neighs/atom = 75.38843 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 = 3 32 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -948.82297 0 -948.82297 -608.54739 Loop time of 7.41e-07 on 1 procs for 0 steps with 242 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 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: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 75.438017 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 = 3 32 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) = 4.591 | 4.591 | 4.591 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 -948.82297 -948.82297 7.0626766 100.82258 5.7618668 -608.54739 -608.54739 -702.01725 -136.11899 -987.50592 2.7403607 185.75061 Loop time of 4.71e-07 on 1 procs for 0 steps with 242 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2178 ave 2178 max 2178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9128 ave 9128 max 9128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 75.438017 Neighbor list builds = 0 Dangerous builds = 0 242 -948.822968198813 eV 2.74036074182429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00