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 = 4.0635539 4.0635539 4.0635539 Created orthogonal box = (0 -59.721802 0) to (21.114845 59.721802 5.746733) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4742192 6.6357557 5.746733 Created 432 atoms using lattice units in orthogonal box = (0 -59.721802 0) to (21.114845 59.721802 5.746733) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4742192 6.6357557 5.746733 Created 434 atoms using lattice units in orthogonal box = (0 -59.721802 0) to (21.114845 59.721802 5.746733) create_atoms CPU = 0.000 seconds 434 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 6 32 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 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 862 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_303974873468_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1949.0448 0 -1949.0448 83884.342 126 0 -2543.2886 0 -2543.2886 4453.6186 Loop time of 0.91706 on 1 procs for 126 steps with 862 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 = -1949.04481921437 -2543.28636140054 -2543.28860807929 Force two-norm initial, final = 1123.1244 0.12691791 Force max component initial, final = 298.80255 0.033653202 Final line search alpha, max atom move = 1 0.033653202 Iterations, force evaluations = 126 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90395 | 0.90395 | 0.90395 | 0.0 | 98.57 Neigh | 0.0060259 | 0.0060259 | 0.0060259 | 0.0 | 0.66 Comm | 0.0041911 | 0.0041911 | 0.0041911 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002892 | | | 0.32 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4983 ave 4983 max 4983 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: 108516 ave 108516 max 108516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108516 Ave neighs/atom = 125.88863 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.977 | 4.977 | 4.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -2543.2886 0 -2543.2886 4453.6186 14493.452 131 0 -2543.4206 0 -2543.4206 -4.2975259 14558.073 Loop time of 0.0325167 on 1 procs for 5 steps with 862 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2543.28860807929 -2543.42003614767 -2543.42058268797 Force two-norm initial, final = 75.583416 0.41375035 Force max component initial, final = 62.065157 0.33928246 Final line search alpha, max atom move = 0.00019067138 6.4691454e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031744 | 0.031744 | 0.031744 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001535 | 0.0001535 | 0.0001535 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006192 | | | 1.90 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 110292 ave 110292 max 110292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110292 Ave neighs/atom = 127.94896 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.176 | 5.176 | 5.176 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2543.4206 0 -2543.4206 -4.2975259 Loop time of 7.01e-07 on 1 procs for 0 steps with 862 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390 ave 5390 max 5390 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: 108504 ave 108504 max 108504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108504 Ave neighs/atom = 125.87471 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.618764085891188 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) = 5.176 | 5.176 | 5.176 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 -2543.4206 -2543.4206 21.139183 119.88973 5.7442551 -4.2975259 -4.2975259 -37.382484 7.881677 16.608229 2.6908064 606.0035 Loop time of 5.11e-07 on 1 procs for 0 steps with 862 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 862 ave 862 max 862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108504 ave 108504 max 108504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108504 Ave neighs/atom = 125.87471 Neighbor list builds = 0 Dangerous builds = 0 862 -2543.42058268797 eV 2.69080635174116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01