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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -42.727734 0.0000000) to (52.330573 42.727734 8.8454813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9806369 5.4935658 5.8969875 Created 1665 atoms using lattice units in orthogonal box = (0.0000000 -42.727734 0.0000000) to (52.330573 42.727734 8.8454813) create_atoms CPU = 0.003 seconds 1665 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9806369 5.4935658 5.8969875 Created 1689 atoms using lattice units in orthogonal box = (0.0000000 -42.727734 0.0000000) to (52.330573 42.727734 8.8454813) create_atoms CPU = 0.003 seconds 1689 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 32 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 3354 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_137964310702_004#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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 6.305 | 6.305 | 6.305 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13873.067 0 -13873.067 21999.516 87 0 -14187.883 0 -14187.883 1835.4803 Loop time of 28.2605 on 1 procs for 87 steps with 3354 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13873.0671459823 -14187.8723077336 -14187.8829679366 Force two-norm initial, final = 211.12282 0.47867375 Force max component initial, final = 53.385186 0.14640414 Final line search alpha, max atom move = 0.69159329 0.10125212 Iterations, force evaluations = 87 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.128 | 28.128 | 28.128 | 0.0 | 99.53 Neigh | 0.089899 | 0.089899 | 0.089899 | 0.0 | 0.32 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02848 | | | 0.10 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6482.00 ave 6482 max 6482 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: 180876.0 ave 180876 max 180876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180876 Ave neighs/atom = 53.928444 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 32 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -14187.883 0 -14187.883 1835.4803 39556.405 89 0 -14187.917 0 -14187.917 -2.4280473 39599.65 Loop time of 0.892306 on 1 procs for 2 steps with 3354 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 = -14187.8829679365 -14187.9126461539 -14187.9167490497 Force two-norm initial, final = 82.851762 0.86796390 Force max component initial, final = 66.904238 0.51467191 Final line search alpha, max atom move = 7.1053120e-05 3.6569045e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89 | 0.89 | 0.89 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028156 | 0.00028156 | 0.00028156 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002027 | | | 0.23 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485.00 ave 6485 max 6485 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: 180866.0 ave 180866 max 180866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180866 Ave neighs/atom = 53.925462 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 32 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 6.443 | 6.443 | 6.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14187.917 0 -14187.917 -2.4280473 Loop time of 2.444e-06 on 1 procs for 0 steps with 3354 atoms 163.7% 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 | | 2.444e-06 | | |100.00 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485.00 ave 6485 max 6485 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: 180830.0 ave 180830 max 180830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180830 Ave neighs/atom = 53.914729 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 32 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 6.443 | 6.443 | 6.443 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 -14187.917 -14187.917 52.336988 85.534293 8.8459066 -2.4280473 -2.4280473 19.205973 -5.6658176 -20.824297 2.2637224 1429.2402 Loop time of 2.771e-06 on 1 procs for 0 steps with 3354 atoms 252.6% 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 | | 2.771e-06 | | |100.00 Nlocal: 3354.00 ave 3354 max 3354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6485.00 ave 6485 max 6485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90415.0 ave 90415 max 90415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180830.0 ave 180830 max 180830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180830 Ave neighs/atom = 53.914729 Neighbor list builds = 0 Dangerous builds = 0 3354 -14187.9167490497 eV 2.26372243857545 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30