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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -37.896774 0.0000000) to (46.413880 37.896774 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9072211 5.5122581 5.9005197 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -37.896774 0.0000000) to (46.413880 37.896774 8.8507796) create_atoms CPU = 0.002 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9072211 5.5122581 5.9005197 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -37.896774 0.0000000) to (46.413880 37.896774 8.8507796) create_atoms CPU = 0.002 seconds 1325 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 22 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2644 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_813575892799_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8703.0343 0 -8703.0343 65887.627 83 0 -9309.8833 0 -9309.8833 10991.702 Loop time of 12.6828 on 1 procs for 83 steps with 2644 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 = -8703.03425697901 -9309.87701052732 -9309.88331542153 Force two-norm initial, final = 490.74538 0.31891513 Force max component initial, final = 79.584088 0.10501552 Final line search alpha, max atom move = 1.0000000 0.10501552 Iterations, force evaluations = 83 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 99.53 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.18 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02177 | | | 0.17 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7873.00 ave 7873 max 7873 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: 349350.0 ave 349350 max 349350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349350 Ave neighs/atom = 132.12935 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.993 | 5.993 | 5.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -9309.8833 0 -9309.8833 10991.702 31135.916 91 0 -9311.2312 0 -9311.2312 -220.71185 31380.523 Loop time of 0.80794 on 1 procs for 8 steps with 2644 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 = -9309.88331542153 -9311.22899371477 -9311.23124783234 Force two-norm initial, final = 405.25108 8.3835734 Force max component initial, final = 331.96802 6.3798138 Final line search alpha, max atom move = 8.2321374e-05 0.00052519504 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80299 | 0.80299 | 0.80299 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068166 | 0.00068166 | 0.00068166 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004271 | | | 0.53 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7873.00 ave 7873 max 7873 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: 349342.0 ave 349342 max 349342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349342 Ave neighs/atom = 132.12632 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.131 | 6.131 | 6.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9311.2312 0 -9311.2312 -220.71185 Loop time of 2.386e-06 on 1 procs for 0 steps with 2644 atoms 167.6% 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 | | 2.386e-06 | | |100.00 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853.00 ave 7853 max 7853 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: 348784.0 ave 348784 max 348784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348784 Ave neighs/atom = 131.91528 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 ghost atom cutoff = 7 binsize = 3.5, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.131 | 6.131 | 6.131 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 -9311.2312 -9311.2312 46.518535 76.350416 8.8353292 -220.71185 -220.71185 -267.57299 -69.400838 -325.16171 2.2474767 1574.6023 Loop time of 2.37e-06 on 1 procs for 0 steps with 2644 atoms 253.2% 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 | | 2.37e-06 | | |100.00 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853.00 ave 7853 max 7853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174392.0 ave 174392 max 174392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348784.0 ave 348784 max 348784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348784 Ave neighs/atom = 131.91528 Neighbor list builds = 0 Dangerous builds = 0 2644 -9311.23124783234 eV 2.24747674120924 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14