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 = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0.0000000 -33.434580 0.0000000) to (11.819896 33.434580 4.0541907) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8670158 4.9164284 4.0541907 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.434580 0.0000000) to (11.819896 33.434580 4.0541907) create_atoms CPU = 0.001 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8670158 4.9164284 4.0541907 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.434580 0.0000000) to (11.819896 33.434580 4.0541907) create_atoms CPU = 0.000 seconds 138 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 4 18 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 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_036303866285_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1102.3263 0 -1102.3263 52445.857 55 0 -1145.9687 0 -1145.9687 -3417.7726 Loop time of 0.227575 on 1 procs for 55 steps with 270 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1102.32632424542 -1145.96780060617 -1145.96873579408 Force two-norm initial, final = 97.985514 0.12150377 Force max component initial, final = 24.714247 0.023710152 Final line search alpha, max atom move = 1.0000000 0.023710152 Iterations, force evaluations = 55 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22344 | 0.22344 | 0.22344 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025562 | 0.0025562 | 0.0025562 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001577 | | | 0.69 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515.00 ave 3515 max 3515 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: 44852.0 ave 44852 max 44852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44852 Ave neighs/atom = 166.11852 Neighbor list builds = 0 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.440 | 4.440 | 4.440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1145.9687 0 -1145.9687 -3417.7726 3204.3776 58 0 -1145.9842 0 -1145.9842 1275.8746 3197.3994 Loop time of 0.0131846 on 1 procs for 3 steps with 270 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 = -1145.96873579408 -1145.98401161193 -1145.98421240336 Force two-norm initial, final = 17.379758 0.14710205 Force max component initial, final = 15.573001 0.030762451 Final line search alpha, max atom move = 0.00063404676 1.9504833e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012504 | 0.012504 | 0.012504 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014636 | 0.00014636 | 0.00014636 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000534 | | | 4.05 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515.00 ave 3515 max 3515 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: 44836.0 ave 44836 max 44836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44836 Ave neighs/atom = 166.05926 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1145.9842 0 -1145.9842 1275.8746 Loop time of 1.67e-06 on 1 procs for 0 steps with 270 atoms 179.6% 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 | | 1.67e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515.00 ave 3515 max 3515 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: 44844.0 ave 44844 max 44844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44844 Ave neighs/atom = 166.08889 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.578 | 4.578 | 4.578 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 -1145.9842 -1145.9842 11.815332 66.86916 4.0469243 1275.8746 1275.8746 -10.590612 3837.4411 0.77333555 2.301705 233.9554 Loop time of 1.419e-06 on 1 procs for 0 steps with 270 atoms 140.9% 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 | | 1.419e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3515.00 ave 3515 max 3515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22422.0 ave 22422 max 22422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44844.0 ave 44844 max 44844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44844 Ave neighs/atom = 166.08889 Neighbor list builds = 0 Dangerous builds = 0 270 -1145.98421240336 eV 2.30170503445507 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00