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 = 3.5224675 3.5224675 3.5224675 Created orthogonal box = (0.0000000 -63.404414 0.0000000) to (44.833691 63.404414 4.9815213) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0885260 5.8707791 4.9815213 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -63.404414 0.0000000) to (44.833691 63.404414 4.9815213) create_atoms CPU = 0.011 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0885260 5.8707791 4.9815213 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -63.404414 0.0000000) to (44.833691 63.404414 4.9815213) create_atoms CPU = 0.010 seconds 1300 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 13 36 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2592 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.131 | 6.131 | 6.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8943.413 0 -8943.413 211518.32 48 0 -11503.691 0 -11503.691 10638.427 Loop time of 2.95193 on 1 procs for 48 steps with 2592 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 = -8943.41304918454 -11503.6805570684 -11503.6906134197 Force two-norm initial, final = 3666.0731 0.42242478 Force max component initial, final = 772.49626 0.049968073 Final line search alpha, max atom move = 1.0000000 0.049968073 Iterations, force evaluations = 48 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8557 | 2.8557 | 2.8557 | 0.0 | 96.74 Neigh | 0.050145 | 0.050145 | 0.050145 | 0.0 | 1.70 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02272 | | | 0.77 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11658.0 ave 11658 max 11658 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: 361624.0 ave 361624 max 361624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361624 Ave neighs/atom = 139.51543 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -11503.691 0 -11503.691 10638.427 28321.482 54 0 -11504.565 0 -11504.565 239.49248 28473.357 Loop time of 0.298102 on 1 procs for 6 steps with 2592 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 = -11503.6906134198 -11504.5582054251 -11504.5647208705 Force two-norm initial, final = 368.45860 7.7537243 Force max component initial, final = 328.12243 5.5131637 Final line search alpha, max atom move = 6.9270471e-05 0.00038189945 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28837 | 0.28837 | 0.28837 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021092 | 0.0021092 | 0.0021092 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007624 | | | 2.56 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11679.0 ave 11679 max 11679 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: 361376.0 ave 361376 max 361376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361376 Ave neighs/atom = 139.41975 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.274 | 6.274 | 6.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11504.565 0 -11504.565 239.49248 Loop time of 7.297e-06 on 1 procs for 0 steps with 2592 atoms 191.9% 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 | | 7.297e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11658.0 ave 11658 max 11658 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: 361216.0 ave 361216 max 361216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361216 Ave neighs/atom = 139.35802 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 6.274 | 6.274 | 6.274 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 -11504.565 -11504.565 44.829756 127.49245 4.9818179 239.49248 239.49248 275.50665 311.89437 131.07643 2.3939461 1234.3258 Loop time of 7.316e-06 on 1 procs for 0 steps with 2592 atoms 273.4% 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 | | 7.316e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11658.0 ave 11658 max 11658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180608.0 ave 180608 max 180608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361216.0 ave 361216 max 361216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361216 Ave neighs/atom = 139.35802 Neighbor list builds = 0 Dangerous builds = 0 2592 -11504.5647208705 eV 2.39394611384013 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05