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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0.0000000 -33.724531 0.0000000) to (41.303946 33.724531 6.9816412) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7204510 4.3360111 4.6544275 Created 836 atoms using lattice units in orthogonal box = (0.0000000 -33.724531 0.0000000) to (41.303946 33.724531 6.9816412) create_atoms CPU = 0.002 seconds 836 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7204510 4.3360111 4.6544275 Created 842 atoms using lattice units in orthogonal box = (0.0000000 -33.724531 0.0000000) to (41.303946 33.724531 6.9816412) create_atoms CPU = 0.001 seconds 842 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1670 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5460.9936 0 -5460.9936 186504.93 110 0 -7123.6513 0 -7123.6513 -743.22764 Loop time of 20.1003 on 1 procs for 110 steps with 1670 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 = -5460.99355247141 -7123.64518169652 -7123.65134391229 Force two-norm initial, final = 2470.6078 0.24426799 Force max component initial, final = 489.85314 0.036485423 Final line search alpha, max atom move = 0.80420792 0.029341866 Iterations, force evaluations = 110 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.037 | 20.037 | 20.037 | 0.0 | 99.69 Neigh | 0.032462 | 0.032462 | 0.032462 | 0.0 | 0.16 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01805 | | | 0.09 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 110124.0 ave 110124 max 110124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110124 Ave neighs/atom = 65.942515 Neighbor list builds = 3 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -7123.6513 0 -7123.6513 -743.22764 19450.241 113 0 -7123.7039 0 -7123.7039 6.4688572 19441.38 Loop time of 0.565405 on 1 procs for 3 steps with 1670 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 = -7123.6513439123 -7123.70320032345 -7123.70394204425 Force two-norm initial, final = 48.698063 1.0407339 Force max component initial, final = 44.623772 0.73341176 Final line search alpha, max atom move = 0.00012659275 9.2844613e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56369 | 0.56369 | 0.56369 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001461 | | | 0.26 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491.00 ave 5491 max 5491 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: 110036.0 ave 110036 max 110036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110036 Ave neighs/atom = 65.889820 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.224 | 5.224 | 5.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7123.7039 0 -7123.7039 6.4688572 Loop time of 2.149e-06 on 1 procs for 0 steps with 1670 atoms 139.6% 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 | | 2.149e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 110052.0 ave 110052 max 110052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110052 Ave neighs/atom = 65.899401 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.224 | 5.224 | 5.224 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 -7123.7039 -7123.7039 41.308338 67.533743 6.9689693 6.4688572 6.4688572 -60.447355 44.559824 35.294103 2.2643354 1656.5623 Loop time of 2.695e-06 on 1 procs for 0 steps with 1670 atoms 222.6% 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 | | 2.695e-06 | | |100.00 Nlocal: 1670.00 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55026.0 ave 55026 max 55026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110052.0 ave 110052 max 110052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110052 Ave neighs/atom = 65.899401 Neighbor list builds = 0 Dangerous builds = 0 1670 -7123.70394204425 eV 2.2643354302646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21