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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0.0000000 -46.143246 0.0000000) to (32.625714 46.143246 4.9753748) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0699003 5.9015931 4.9753748 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.143246 0.0000000) to (32.625714 46.143246 4.9753748) create_atoms CPU = 0.002 seconds 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0699003 5.9015931 4.9753748 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.143246 0.0000000) to (32.625714 46.143246 4.9753748) create_atoms CPU = 0.002 seconds 694 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 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 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1368 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_222110751402_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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 5.916 | 5.916 | 5.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5908.9298 0 -5908.9298 29504.539 60 0 -5977.2055 0 -5977.2055 -5968.6978 Loop time of 1.98459 on 1 procs for 60 steps with 1368 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5908.92980420817 -5977.19969968574 -5977.20546220048 Force two-norm initial, final = 150.06481 0.24939801 Force max component initial, final = 29.214795 0.023968220 Final line search alpha, max atom move = 1.0000000 0.023968220 Iterations, force evaluations = 60 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9502 | 1.9502 | 1.9502 | 0.0 | 98.27 Neigh | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.91 Comm | 0.0089002 | 0.0089002 | 0.0089002 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007381 | | | 0.37 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9873.00 ave 9873 max 9873 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: 337904.0 ave 337904 max 337904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337904 Ave neighs/atom = 247.00585 Neighbor list builds = 1 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -5977.2055 0 -5977.2055 -5968.6978 14980.419 63 0 -5977.2493 0 -5977.2493 -3504.3214 14959.223 Loop time of 0.115155 on 1 procs for 3 steps with 1368 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 = -5977.20546220046 -5977.24878492987 -5977.24927059711 Force two-norm initial, final = 49.631152 0.26749808 Force max component initial, final = 49.391775 0.027024788 Final line search alpha, max atom move = 0.00016675728 4.5065803e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11301 | 0.11301 | 0.11301 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041949 | 0.00041949 | 0.00041949 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001727 | | | 1.50 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9882.00 ave 9882 max 9882 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: 338664.0 ave 338664 max 338664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338664 Ave neighs/atom = 247.56140 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 6.054 | 6.054 | 6.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5977.2493 0 -5977.2493 -3504.3214 Loop time of 1.566e-06 on 1 procs for 0 steps with 1368 atoms 127.7% 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 | | 1.566e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9882.00 ave 9882 max 9882 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: 338808.0 ave 338808 max 338808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338808 Ave neighs/atom = 247.66667 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 = 8.7 ghost atom cutoff = 8.7 binsize = 4.35, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.7 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) = 6.054 | 6.054 | 6.054 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 -5977.2493 -5977.2493 32.63851 92.286491 4.9663871 -3504.3214 -3504.3214 -2.643949 -10507.486 -2.8339965 2.2734486 883.28533 Loop time of 1.907e-06 on 1 procs for 0 steps with 1368 atoms 262.2% 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 | | 1.907e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9882.00 ave 9882 max 9882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169404.0 ave 169404 max 169404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338808.0 ave 338808 max 338808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338808 Ave neighs/atom = 247.66667 Neighbor list builds = 0 Dangerous builds = 0 1368 -5977.24927059711 eV 2.27344856745841 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02