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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -29.237441 0.0000000) to (25.320366 29.237441 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5446812 4.4980678 4.9657324 Created 310 atoms using lattice units in orthogonal box = (0.0000000 -29.237441 0.0000000) to (25.320366 29.237441 4.9657324) create_atoms CPU = 0.002 seconds 310 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5446812 4.4980678 4.9657324 Created 318 atoms using lattice units in orthogonal box = (0.0000000 -29.237441 0.0000000) to (25.320366 29.237441 4.9657324) create_atoms CPU = 0.002 seconds 318 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 628 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.903 | 4.903 | 4.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2268.4105 0 -2268.4105 104903.26 136 0 -2538.3493 0 -2538.3493 -69094.753 Loop time of 2.95559 on 1 procs for 136 steps with 628 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 = -2268.41048550347 -2538.346819932 -2538.34927939224 Force two-norm initial, final = 504.45536 0.16975986 Force max component initial, final = 145.09436 0.057993565 Final line search alpha, max atom move = 1.0000000 0.057993565 Iterations, force evaluations = 136 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8886 | 2.8886 | 2.8886 | 0.0 | 97.73 Neigh | 0.0144 | 0.0144 | 0.0144 | 0.0 | 0.49 Comm | 0.028443 | 0.028443 | 0.028443 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02412 | | | 0.82 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4564.00 ave 4564 max 4564 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: 99178.0 ave 99178 max 99178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99178 Ave neighs/atom = 157.92675 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -2538.3493 0 -2538.3493 -69094.753 7352.2904 181 0 -2550.3339 0 -2550.3339 -557.1655 6861.8233 Loop time of 0.679672 on 1 procs for 45 steps with 628 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2538.34927939224 -2550.33218983309 -2550.333908699 Force two-norm initial, final = 558.19270 5.6667156 Force max component initial, final = 389.13531 3.3941950 Final line search alpha, max atom move = 0.00053050073 0.0018006229 Iterations, force evaluations = 45 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63907 | 0.63907 | 0.63907 | 0.0 | 94.03 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 2.16 Comm | 0.0058468 | 0.0058468 | 0.0058468 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0201 | | | 2.96 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4708.00 ave 4708 max 4708 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: 101094.0 ave 101094 max 101094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101094 Ave neighs/atom = 160.97771 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.043 | 5.043 | 5.043 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2550.3339 0 -2550.3339 -557.1655 Loop time of 6.696e-06 on 1 procs for 0 steps with 628 atoms 194.1% 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 | | 6.696e-06 | | |100.00 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746.00 ave 4746 max 4746 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: 103380.0 ave 103380 max 103380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103380 Ave neighs/atom = 164.61783 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.043 | 5.043 | 5.043 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 -2550.3339 -2550.3339 24.711621 56.894162 4.8805705 -557.1655 -557.1655 -742.82568 -771.0916 -157.57921 2.2357073 3058.7954 Loop time of 7.197e-06 on 1 procs for 0 steps with 628 atoms 264.0% 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 | | 7.197e-06 | | |100.00 Nlocal: 628.000 ave 628 max 628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746.00 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690.0 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103380.0 ave 103380 max 103380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103380 Ave neighs/atom = 164.61783 Neighbor list builds = 0 Dangerous builds = 0 628 -2550.333908699 eV 2.2357072920042 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04