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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -34.872478 0.0000000) to (17.436239 34.872478 2.8665000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2987479 3.2987479 2.8665000 Created 148 atoms using lattice units in orthogonal box = (0.0000000 -34.872478 0.0000000) to (17.436239 34.872478 2.8665000) create_atoms CPU = 0.001 seconds 148 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2987479 3.2987479 2.8665000 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.872478 0.0000000) to (17.436239 34.872478 2.8665000) create_atoms CPU = 0.001 seconds 149 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 5 19 1 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 296 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 565358.13 0 565358.13 6.8846881e+08 90 0 -1260.4238 0 -1260.4238 5804.1118 Loop time of 1.08162 on 1 procs for 90 steps with 296 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 = 565358.127747921 -1260.42266884555 -1260.42377823746 Force two-norm initial, final = 4885878.5 0.14206679 Force max component initial, final = 2038418.7 0.040697410 Final line search alpha, max atom move = 1.0000000 0.040697410 Iterations, force evaluations = 90 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 96.15 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 1.27 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01088 | | | 1.01 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 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: 49220.0 ave 49220 max 49220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49220 Ave neighs/atom = 166.28378 Neighbor list builds = 2 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 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 90 0 -1260.4238 0 -1260.4238 5804.1118 3485.9212 95 0 -1260.4615 0 -1260.4615 194.62563 3497.0949 Loop time of 0.0414891 on 1 procs for 5 steps with 296 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 = -1260.42377823746 -1260.46138919273 -1260.4614865344 Force two-norm initial, final = 23.508506 0.89880912 Force max component initial, final = 19.578057 0.72633870 Final line search alpha, max atom move = 0.0011706289 0.00085027307 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039278 | 0.039278 | 0.039278 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053686 | 0.00053686 | 0.00053686 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001675 | | | 4.04 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 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: 49244.0 ave 49244 max 49244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49244 Ave neighs/atom = 166.36486 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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 -1260.4615 0 -1260.4615 194.62563 Loop time of 6.485e-06 on 1 procs for 0 steps with 296 atoms 185.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 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: 49208.0 ave 49208 max 49208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49208 Ave neighs/atom = 166.24324 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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 -1260.4615 -1260.4615 17.438472 70.02711 2.8637348 194.62563 194.62563 197.83191 334.11466 51.930334 2.3568393 146.56392 Loop time of 7.898e-06 on 1 procs for 0 steps with 296 atoms 0.0% 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 | | 7.898e-06 | | |100.00 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790.00 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24604.0 ave 24604 max 24604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49208.0 ave 49208 max 49208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49208 Ave neighs/atom = 166.24324 Neighbor list builds = 0 Dangerous builds = 0 296 -1260.4614865344 eV 2.35683925991836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01