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 = 4.0754087 4.0754087 4.0754087 Created orthogonal box = (0 -43.322189 0) to (43.322189 43.322189 4.0754087) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.750733 5.750733 4.0754087 Created 452 atoms using lattice units in orthogonal box = (0 -43.322189 0) to (43.322189 43.322189 4.0754087) create_atoms CPU = 0.000 seconds 452 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.750733 5.750733 4.0754087 Created 454 atoms using lattice units in orthogonal box = (0 -43.322189 0) to (43.322189 43.322189 4.0754087) create_atoms CPU = 0.000 seconds 454 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 17 1 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 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 904 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_861893969202_004#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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 5.408 | 5.408 | 5.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2089.531 0 -2089.531 76420.315 73 0 -2677.5037 0 -2677.5037 3728.2277 Loop time of 0.703008 on 1 procs for 73 steps with 904 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 = -2089.53100308742 -2677.50109672187 -2677.50366040135 Force two-norm initial, final = 737.46892 0.19327983 Force max component initial, final = 202.9345 0.031220213 Final line search alpha, max atom move = 1 0.031220213 Iterations, force evaluations = 73 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68377 | 0.68377 | 0.68377 | 0.0 | 97.26 Neigh | 0.012995 | 0.012995 | 0.012995 | 0.0 | 1.85 Comm | 0.0042282 | 0.0042282 | 0.0042282 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002015 | | | 0.29 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9098 ave 9098 max 9098 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: 286248 ave 286248 max 286248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286248 Ave neighs/atom = 316.64602 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.408 | 5.408 | 5.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -2677.5037 0 -2677.5037 3728.2277 15297.552 81 0 -2677.7113 0 -2677.7113 311.22803 15353.74 Loop time of 0.0553809 on 1 procs for 8 steps with 904 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2677.50366040134 -2677.70969234017 -2677.71132367279 Force two-norm initial, final = 71.912638 5.8925502 Force max component initial, final = 57.048258 5.2958527 Final line search alpha, max atom move = 0.00026762425 0.0014172986 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053999 | 0.053999 | 0.053999 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031032 | 0.00031032 | 0.00031032 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001071 | | | 1.93 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 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: 286824 ave 286824 max 286824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286824 Ave neighs/atom = 317.28319 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2677.7113 0 -2677.7113 311.22803 Loop time of 6.61e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 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: 286808 ave 286808 max 286808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286808 Ave neighs/atom = 317.26549 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 = 10.66697 ghost atom cutoff = 10.66697 binsize = 5.333485, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.66697 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) = 5.637 | 5.637 | 5.637 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 -2677.7113 -2677.7113 43.196165 86.589082 4.104931 311.22803 311.22803 190.29537 186.75853 556.6302 2.5818912 192.84329 Loop time of 5.21e-07 on 1 procs for 0 steps with 904 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9116 ave 9116 max 9116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143404 ave 143404 max 143404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286808 ave 286808 max 286808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286808 Ave neighs/atom = 317.26549 Neighbor list builds = 0 Dangerous builds = 0 904 -2677.71132367279 eV 2.58189115510454 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00