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 = 4.0816549 4.0816549 4.0816549 Created orthogonal box = (0.0000000 -64.277966 0.0000000) to (39.362055 64.277966 9.9979719) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3487185 6.2204483 6.6653146 Created 1486 atoms using lattice units in orthogonal box = (0.0000000 -64.277966 0.0000000) to (39.362055 64.277966 9.9979719) create_atoms CPU = 0.002 seconds 1486 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3487185 6.2204483 6.6653146 Created 1492 atoms using lattice units in orthogonal box = (0.0000000 -64.277966 0.0000000) to (39.362055 64.277966 9.9979719) create_atoms CPU = 0.002 seconds 1492 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 22 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 12.102500000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2976 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_049243498555_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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10310.047 0 -10310.047 13696.115 87 0 -10638.169 0 -10638.169 3437.2304 Loop time of 13.0859 on 1 procs for 87 steps with 2976 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10310.0472498934 -10638.1590217628 -10638.1688410595 Force two-norm initial, final = 249.90415 0.19600835 Force max component initial, final = 40.498427 0.041916289 Final line search alpha, max atom move = 1.0000000 0.041916289 Iterations, force evaluations = 87 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.882 | 12.882 | 12.882 | 0.0 | 98.44 Neigh | 0.13988 | 0.13988 | 0.13988 | 0.0 | 1.07 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02666 | | | 0.20 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16525.0 ave 16525 max 16525 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: 1.27358e+06 ave 1.27358e+06 max 1.27358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273578 Ave neighs/atom = 427.94960 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 pair build: full/bin/atomonly stencil: full/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) = 13.75 | 13.75 | 13.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -10638.169 0 -10638.169 3437.2304 50591.994 92 0 -10638.535 0 -10638.535 -136.2517 50786.374 Loop time of 0.593132 on 1 procs for 5 steps with 2976 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 = -10638.1688410594 -10638.5302066516 -10638.5354643206 Force two-norm initial, final = 203.77913 10.455657 Force max component initial, final = 169.15672 7.8182654 Final line search alpha, max atom move = 3.8089314e-05 0.00029779237 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58666 | 0.58666 | 0.58666 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005402 | | | 0.91 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530.0 ave 16530 max 16530 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: 1.27211e+06 ave 1.27211e+06 max 1.27211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272114 Ave neighs/atom = 427.45766 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10638.535 0 -10638.535 -136.2517 Loop time of 2.43e-06 on 1 procs for 0 steps with 2976 atoms 164.6% 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 | | 2.43e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530.0 ave 16530 max 16530 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: 1.27050e+06 ave 1.2705e+06 max 1.2705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270498 Ave neighs/atom = 426.91465 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.102500000000001 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) = 13.26 | 13.26 | 13.26 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 -10638.535 -10638.535 39.384713 129.11496 9.9871818 -136.2517 -136.2517 -213.09737 50.7218 -246.37952 2.5704199 1202.1889 Loop time of 2.969e-06 on 1 procs for 0 steps with 2976 atoms 303.1% 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 | | 2.969e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16530.0 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635249.0 ave 635249 max 635249 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27050e+06 ave 1.2705e+06 max 1.2705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1270498 Ave neighs/atom = 426.91465 Neighbor list builds = 0 Dangerous builds = 0 2976 -10638.5354643206 eV 2.57041988397344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14