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 = 4.0685006 4.0685006 4.0685006 Created orthogonal box = (0 -48.139149 0) to (58.958175 48.139149 9.9657506) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7380772 6.1893191 6.6438337 Created 1659 atoms using lattice units in orthogonal box = (0 -48.139149 0) to (58.958175 48.139149 9.9657506) create_atoms CPU = 0.001 seconds 1659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7380772 6.1893191 6.6438337 Created 1683 atoms using lattice units in orthogonal box = (0 -48.139149 0) to (58.958175 48.139149 9.9657506) create_atoms CPU = 0.001 seconds 1683 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 16 26 3 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3315 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_592431957881_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.702 | 5.702 | 5.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14044.585 0 -14044.585 6253.509 121 0 -14203.522 0 -14203.522 -15526.215 Loop time of 1.61897 on 1 procs for 121 steps with 3315 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14044.5847374202 -14203.5095098296 -14203.5221586958 Force two-norm initial, final = 132.30144 0.36742447 Force max component initial, final = 13.545276 0.11268098 Final line search alpha, max atom move = 0.75373617 0.08493173 Iterations, force evaluations = 121 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5256 | 1.5256 | 1.5256 | 0.0 | 94.23 Neigh | 0.075138 | 0.075138 | 0.075138 | 0.0 | 4.64 Comm | 0.0081254 | 0.0081254 | 0.0081254 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01014 | | | 0.63 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9136 ave 9136 max 9136 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: 305690 ave 305690 max 305690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305690 Ave neighs/atom = 92.214178 Neighbor list builds = 6 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.086 | 6.086 | 6.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -14203.522 0 -14203.522 -15526.215 56569.514 127 0 -14205.903 0 -14205.903 -120.07784 56105.936 Loop time of 0.0608842 on 1 procs for 6 steps with 3315 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14203.5221586958 -14205.9027353632 -14205.9032315409 Force two-norm initial, final = 952.15413 9.0419759 Force max component initial, final = 605.06647 8.2113171 Final line search alpha, max atom move = 0.00011787692 0.0009679248 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059058 | 0.059058 | 0.059058 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028114 | 0.00028114 | 0.00028114 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001546 | | | 2.54 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9136 ave 9136 max 9136 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: 305600 ave 305600 max 305600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305600 Ave neighs/atom = 92.187029 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.342 | 6.342 | 6.342 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14205.903 0 -14205.903 -120.07784 Loop time of 6.61e-07 on 1 procs for 0 steps with 3315 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143 ave 9143 max 9143 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: 339932 ave 339932 max 339932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339932 Ave neighs/atom = 102.54359 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.342 | 6.342 | 6.342 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 -14205.903 -14205.903 58.865276 95.82412 9.946603 -120.07784 -120.07784 -103.98682 -233.37848 -22.86823 2.6068869 2269.1578 Loop time of 6.11e-07 on 1 procs for 0 steps with 3315 atoms 327.3% 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 | | 6.11e-07 | | |100.00 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143 ave 9143 max 9143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169966 ave 169966 max 169966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339932 ave 339932 max 339932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339932 Ave neighs/atom = 102.54359 Neighbor list builds = 0 Dangerous builds = 0 3315 -14205.9032315409 eV 2.6068868673027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01