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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -50.005387 0.0000000) to (35.359148 50.005387 4.6834336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5830234 5.7023687 4.6834336 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -50.005387 0.0000000) to (35.359148 50.005387 4.6834336) create_atoms CPU = 0.002 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5830234 5.7023687 4.6834336 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -50.005387 0.0000000) to (35.359148 50.005387 4.6834336) create_atoms CPU = 0.002 seconds 916 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 27 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1828 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.990 | 5.990 | 5.990 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6349.556 0 -6349.556 163522.2 210 0 -7107.9167 0 -7107.9167 200608.94 Loop time of 7.80798 on 1 procs for 210 steps with 1828 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 = -6349.55602988736 -7107.91005553264 -7107.91674859597 Force two-norm initial, final = 673.04332 0.55711629 Force max component initial, final = 133.28870 0.043436624 Final line search alpha, max atom move = 0.76691407 0.033312158 Iterations, force evaluations = 210 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6463 | 7.6463 | 7.6463 | 0.0 | 97.93 Neigh | 0.065074 | 0.065074 | 0.065074 | 0.0 | 0.83 Comm | 0.054284 | 0.054284 | 0.054284 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04235 | | | 0.54 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10861.0 ave 10861 max 10861 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: 354264.0 ave 354264 max 354264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354264 Ave neighs/atom = 193.79869 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210 0 -7107.9167 0 -7107.9167 200608.94 16562.007 658 0 -7347.4924 0 -7347.4924 -359.59339 19567.912 Loop time of 8.13966 on 1 procs for 448 steps with 1828 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 = -7107.91674859601 -7347.48811485827 -7347.49240390246 Force two-norm initial, final = 3763.5084 12.570493 Force max component initial, final = 2810.0117 6.3756160 Final line search alpha, max atom move = 8.1671416e-05 0.00052070558 Iterations, force evaluations = 448 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6149 | 7.6149 | 7.6149 | 0.0 | 93.55 Neigh | 0.26046 | 0.26046 | 0.26046 | 0.0 | 3.20 Comm | 0.042778 | 0.042778 | 0.042778 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2215 | | | 2.72 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459.00 ave 9459 max 9459 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: 312652.0 ave 312652 max 312652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312652 Ave neighs/atom = 171.03501 Neighbor list builds = 14 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.120 | 6.120 | 6.120 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7347.4924 0 -7347.4924 -359.59339 Loop time of 4.349e-06 on 1 procs for 0 steps with 1828 atoms 206.9% 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 | | 4.349e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480.00 ave 9480 max 9480 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: 314400.0 ave 314400 max 314400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314400 Ave neighs/atom = 171.99125 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.120 | 6.120 | 6.120 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 -7347.4924 -7347.4924 34.81791 98.431828 5.7096072 -359.59339 -359.59339 -89.828365 -513.77951 -475.17231 2.2523584 2412.0267 Loop time of 2.398e-06 on 1 procs for 0 steps with 1828 atoms 291.9% 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 | | 2.398e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480.00 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157200.0 ave 157200 max 157200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314400.0 ave 314400 max 314400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314400 Ave neighs/atom = 171.99125 Neighbor list builds = 0 Dangerous builds = 0 1828 -7347.49240390246 eV 2.25235844805016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16