LAMMPS (30 Jul 2021) 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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -32.207977 0.0000000) to (27.892926 32.207977 5.4702528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0064226 4.9550733 5.4702528 Created 312 atoms using lattice units in orthogonal box = (0.0000000 -32.207977 0.0000000) to (27.892926 32.207977 5.4702528) create_atoms CPU = 0.003 seconds 312 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0064226 4.9550733 5.4702528 Created 315 atoms using lattice units in orthogonal box = (0.0000000 -32.207977 0.0000000) to (27.892926 32.207977 5.4702528) create_atoms CPU = 0.002 seconds 315 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 16 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 627 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_228581001644_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.903 | 4.903 | 4.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3166.6613 0 -3166.6613 245062.95 351 0 -3993.2344 0 -3993.2344 21267.492 Loop time of 7.44975 on 1 procs for 351 steps with 627 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3166.66127336269 -3993.23051814529 -3993.23440820763 Force two-norm initial, final = 983.78865 0.37574876 Force max component initial, final = 394.69631 0.14117509 Final line search alpha, max atom move = 0.47840208 0.067538454 Iterations, force evaluations = 351 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1601 | 7.1601 | 7.1601 | 0.0 | 96.11 Neigh | 0.14802 | 0.14802 | 0.14802 | 0.0 | 1.99 Comm | 0.077015 | 0.077015 | 0.077015 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06458 | | | 0.87 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522.00 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99408.0 ave 99408 max 99408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99408 Ave neighs/atom = 158.54545 Neighbor list builds = 10 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.903 | 4.903 | 4.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351 0 -3993.2344 0 -3993.2344 21267.492 9828.6735 386 0 -4009.8581 0 -4009.8581 -400.35872 9872.3394 Loop time of 0.522231 on 1 procs for 35 steps with 627 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3993.23440820763 -4009.85689688966 -4009.85809024685 Force two-norm initial, final = 901.24108 6.9619115 Force max component initial, final = 576.19049 3.6677708 Final line search alpha, max atom move = 0.00019770809 0.00072514795 Iterations, force evaluations = 35 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48395 | 0.48395 | 0.48395 | 0.0 | 92.67 Neigh | 0.015444 | 0.015444 | 0.015444 | 0.0 | 2.96 Comm | 0.0048439 | 0.0048439 | 0.0048439 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.018 | | | 3.45 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99598.0 ave 99598 max 99598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99598 Ave neighs/atom = 158.84848 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.040 | 5.040 | 5.040 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4009.8581 0 -4009.8581 -400.35872 Loop time of 6.414e-06 on 1 procs for 0 steps with 627 atoms 187.1% 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 | | 6.414e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447.00 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100346.0 ave 100346 max 100346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100346 Ave neighs/atom = 160.04147 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 5.040 | 5.040 | 5.040 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 -4009.8581 -4009.8581 28.281126 62.584619 5.5777079 -400.35872 -400.35872 -422.56501 -171.57802 -606.93313 2.4860828 3799.265 Loop time of 6.675e-06 on 1 procs for 0 steps with 627 atoms 269.7% 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 | | 6.675e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447.00 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50173.0 ave 50173 max 50173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100346.0 ave 100346 max 100346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100346 Ave neighs/atom = 160.04147 Neighbor list builds = 0 Dangerous builds = 0 627 -4009.85809024686 eV 2.4860827881187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08