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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 -46.048172 0) to (21.707317 46.048172 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5699614 5.6550387 4.98 Created 451 atoms using lattice units in orthogonal box = (0 -46.048172 0) to (21.707317 46.048172 4.98) create_atoms CPU = 0.003 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5699614 5.6550387 4.98 Created 459 atoms using lattice units in orthogonal box = (0 -46.048172 0) to (21.707317 46.048172 4.98) create_atoms CPU = 0.003 seconds 459 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 30 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 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 899 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_461927113651_001#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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3963.554 0 -3963.554 -858.15285 50 0 -3983.0955 0 -3983.0955 -12999.756 Loop time of 7.19435 on 1 procs for 50 steps with 899 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3963.55404712555 -3983.09182488265 -3983.09550426049 Force two-norm initial, final = 37.909497 0.22567039 Force max component initial, final = 15.43912 0.075113276 Final line search alpha, max atom move = 1 0.075113276 Iterations, force evaluations = 50 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1725 | 7.1725 | 7.1725 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01081 | | | 0.15 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4690 ave 4690 max 4690 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: 76564 ave 76564 max 76564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76564 Ave neighs/atom = 85.16574 Neighbor list builds = 0 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.586 | 4.586 | 4.586 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3983.0955 0 -3983.0955 -12999.756 9955.8392 56 0 -3983.4771 0 -3983.4771 -161.03709 9885.2811 Loop time of 0.611788 on 1 procs for 6 steps with 899 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3983.09550426049 -3983.47627140779 -3983.47712540157 Force two-norm initial, final = 149.27762 2.7281098 Force max component initial, final = 121.11743 2.3104657 Final line search alpha, max atom move = 0.00018516266 0.00042781197 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60778 | 0.60778 | 0.60778 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083337 | 0.00083337 | 0.00083337 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003172 | | | 0.52 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 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: 77030 ave 77030 max 77030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77030 Ave neighs/atom = 85.684093 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.782 | 4.782 | 4.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3983.4771 0 -3983.4771 -161.03709 Loop time of 6.364e-06 on 1 procs for 0 steps with 899 atoms 251.4% 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 | | 6.364e-06 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 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: 77072 ave 77072 max 77072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77072 Ave neighs/atom = 85.730812 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 7 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 4.782 | 4.782 | 4.782 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 -3983.4771 -3983.4771 21.672567 91.633752 4.9776366 -161.03709 -161.03709 96.373503 -372.59235 -206.89243 2.238499 482.63713 Loop time of 6.575e-06 on 1 procs for 0 steps with 899 atoms 319.4% 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 | | 6.575e-06 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4829 ave 4829 max 4829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38536 ave 38536 max 38536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77072 ave 77072 max 77072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77072 Ave neighs/atom = 85.730812 Neighbor list builds = 0 Dangerous builds = 0 899 -3983.47712540157 eV 2.23849901003303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08