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 = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 -48.503206 0.0000000) to (17.147044 48.503206 5.7156813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7156813 6.7359950 5.7156813 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -48.503206 0.0000000) to (17.147044 48.503206 5.7156813) create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7156813 6.7359950 5.7156813 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -48.503206 0.0000000) to (17.147044 48.503206 5.7156813) create_atoms CPU = 0.001 seconds 292 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 6 33 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, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 16 atoms, new total = 568 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_992900971352_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 6 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.872 | 4.872 | 4.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1904.1168 0 -1904.1168 -3854.8151 23 0 -1907.0069 0 -1907.0069 -3820.3353 Loop time of 1.48211 on 1 procs for 23 steps with 568 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 = -1904.11677001097 -1907.00497561398 -1907.00687134541 Force two-norm initial, final = 4.6726948 0.12802885 Force max component initial, final = 0.73594479 0.012156639 Final line search alpha, max atom move = 1.0000000 0.012156639 Iterations, force evaluations = 23 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089391 | 0.00089391 | 0.00089391 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.07 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648.00 ave 2648 max 2648 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: 30416.0 ave 30416 max 30416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30416 Ave neighs/atom = 53.549296 Neighbor list builds = 0 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 6 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.872 | 4.872 | 4.872 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1907.0069 0 -1907.0069 -3820.3353 9507.3112 27 0 -1907.0396 0 -1907.0396 -1167.3368 9481.8561 Loop time of 0.257114 on 1 procs for 4 steps with 568 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 = -1907.00687134542 -1907.03956002925 -1907.03962681311 Force two-norm initial, final = 26.305013 0.17684373 Force max component initial, final = 23.766079 0.023390936 Final line search alpha, max atom move = 0.00080581429 1.8848750e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25633 | 0.25633 | 0.25633 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013275 | 0.00013275 | 0.00013275 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006549 | | | 0.25 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696.00 ave 2696 max 2696 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: 30400.0 ave 30400 max 30400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30400 Ave neighs/atom = 53.521127 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.010 | 5.010 | 5.010 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1907.0396 0 -1907.0396 -1167.3368 Loop time of 1.501e-06 on 1 procs for 0 steps with 568 atoms 133.2% 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 | | 1.501e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696.00 ave 2696 max 2696 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: 30400.0 ave 30400 max 30400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30400 Ave neighs/atom = 53.521127 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 6 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.010 | 5.010 | 5.010 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 -1907.0396 -1907.0396 17.146289 97.006412 5.7006291 -1167.3368 -1167.3368 3.2867776 -3502.4387 -2.8583869 2.7108209 547.95718 Loop time of 1.359e-06 on 1 procs for 0 steps with 568 atoms 147.2% 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 | | 1.359e-06 | | |100.00 Nlocal: 568.000 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2696.00 ave 2696 max 2696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15200.0 ave 15200 max 15200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30400.0 ave 30400 max 30400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30400 Ave neighs/atom = 53.521127 Neighbor list builds = 0 Dangerous builds = 0 568 -1907.03962681311 eV 2.71082088586852 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02