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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -54.788275 0.0000000) to (38.741161 54.788275 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1170254 6.2477858 5.1313921 Created 911 atoms using lattice units in orthogonal box = (0.0000000 -54.788275 0.0000000) to (38.741161 54.788275 5.1313921) create_atoms CPU = 0.003 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1170254 6.2477858 5.1313921 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -54.788275 0.0000000) to (38.741161 54.788275 5.1313921) create_atoms CPU = 0.002 seconds 915 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 11 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1819 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7298.6904 0 -7298.6904 45675.995 600 0 -7709.6456 0 -7709.6456 -17685.839 Loop time of 17.2747 on 1 procs for 600 steps with 1819 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 = -7298.69042050627 -7709.63796651931 -7709.64557470284 Force two-norm initial, final = 581.93919 0.34526022 Force max component initial, final = 132.31198 0.089260974 Final line search alpha, max atom move = 1.0000000 0.089260974 Iterations, force evaluations = 600 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.748 | 16.748 | 16.748 | 0.0 | 96.95 Neigh | 0.28237 | 0.28237 | 0.28237 | 0.0 | 1.63 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.119 | | | 0.69 Nlocal: 1819.00 ave 1819 max 1819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9501.00 ave 9501 max 9501 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: 282406.0 ave 282406 max 282406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282406 Ave neighs/atom = 155.25344 Neighbor list builds = 15 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.582 | 5.582 | 5.582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 600 0 -7709.6456 0 -7709.6456 -17685.839 21783.39 635 0 -7730.9978 0 -7730.9978 -22.42565 21472.185 Loop time of 0.564185 on 1 procs for 35 steps with 1819 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 = -7709.64557470282 -7730.99328787148 -7730.99782185738 Force two-norm initial, final = 1076.1008 2.3610833 Force max component initial, final = 1050.5056 0.86288096 Final line search alpha, max atom move = 7.8214842e-05 6.7490098e-05 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 93.06 Neigh | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.26 Comm | 0.0033973 | 0.0033973 | 0.0033973 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0174 | | | 3.08 Nlocal: 1819.00 ave 1819 max 1819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9765.00 ave 9765 max 9765 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: 290904.0 ave 290904 max 290904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290904 Ave neighs/atom = 159.92523 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.722 | 5.722 | 5.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7730.9978 0 -7730.9978 -22.42565 Loop time of 2.631e-06 on 1 procs for 0 steps with 1819 atoms 190.0% 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 | | 2.631e-06 | | |100.00 Nlocal: 1819.00 ave 1819 max 1819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9794.00 ave 9794 max 9794 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: 290824.0 ave 290824 max 290824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290824 Ave neighs/atom = 159.88125 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.722 | 5.722 | 5.722 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 -7730.9978 -7730.9978 39.16813 110.63897 4.9549046 -22.42565 -22.42565 3.7208392 -65.009299 -5.9884895 2.2943602 6427.924 Loop time of 2.738e-06 on 1 procs for 0 steps with 1819 atoms 292.2% 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 | | 2.738e-06 | | |100.00 Nlocal: 1819.00 ave 1819 max 1819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9794.00 ave 9794 max 9794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145412.0 ave 145412 max 145412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290824.0 ave 290824 max 290824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290824 Ave neighs/atom = 159.88125 Neighbor list builds = 0 Dangerous builds = 0 1819 -7730.99782185738 eV 2.29436016880639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18