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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 -77.324811 0) to (47.351583 77.324811 12.027314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.6373521 7.4830462 8.0182094 Created 1487 atoms using lattice units in orthogonal box = (0 -77.324811 0) to (47.351583 77.324811 12.027314) create_atoms CPU = 0.001 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.6373521 7.4830462 8.0182094 Created 1493 atoms using lattice units in orthogonal box = (0 -77.324811 0) to (47.351583 77.324811 12.027314) create_atoms CPU = 0.001 seconds 1493 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 40 4 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 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2980 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_119135752160_005#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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 40 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.548 | 5.548 | 5.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5754.0453 0 -5754.0453 41098.161 79 0 -6040.2633 0 -6040.2633 1338.905 Loop time of 0.491492 on 1 procs for 79 steps with 2980 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5754.04527956605 -6040.25899180822 -6040.26326786004 Force two-norm initial, final = 239.88095 0.12492137 Force max component initial, final = 57.232456 0.045046087 Final line search alpha, max atom move = 1 0.045046087 Iterations, force evaluations = 79 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46701 | 0.46701 | 0.46701 | 0.0 | 95.02 Neigh | 0.015319 | 0.015319 | 0.015319 | 0.0 | 3.12 Comm | 0.0035693 | 0.0035693 | 0.0035693 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005599 | | | 1.14 Nlocal: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 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: 215730 ave 215730 max 215730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215730 Ave neighs/atom = 72.392617 Neighbor list builds = 2 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 40 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6040.2633 0 -6040.2633 1338.905 88074.871 85 0 -6040.4756 0 -6040.4756 -24.802342 88367.158 Loop time of 0.0313144 on 1 procs for 6 steps with 2980 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6040.26326786004 -6040.47521668699 -6040.47562548852 Force two-norm initial, final = 133.36762 3.9363918 Force max component initial, final = 94.883967 3.5856598 Final line search alpha, max atom move = 0.00018692259 0.00067024083 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029783 | 0.029783 | 0.029783 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001311 | | | 4.19 Nlocal: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 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: 217036 ave 217036 max 217036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217036 Ave neighs/atom = 72.830872 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 40 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.796 | 5.796 | 5.796 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6040.4756 0 -6040.4756 -24.802342 Loop time of 7.92e-07 on 1 procs for 0 steps with 2980 atoms 126.3% 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 | | 7.92e-07 | | |100.00 Nlocal: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 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: 212138 ave 212138 max 212138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212138 Ave neighs/atom = 71.187248 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 13 40 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 5.796 | 5.796 | 5.796 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 -6040.4756 -6040.4756 47.452495 155.21395 11.997786 -24.802342 -24.802342 -24.973033 15.417652 -64.851645 3.0734855 2201.5506 Loop time of 5.21e-07 on 1 procs for 0 steps with 2980 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106069 ave 106069 max 106069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212138 ave 212138 max 212138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212138 Ave neighs/atom = 71.187248 Neighbor list builds = 0 Dangerous builds = 0 2980 -6040.47562548852 eV 3.07348545649088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00