LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -42.8262 0) to (21.4113 42.8262 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05079 4.05079 3.52 Created 297 atoms create_atoms CPU = 0.000208855 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05079 4.05079 3.52 Created 297 atoms create_atoms CPU = 8.2016e-05 secs 297 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 6 21 1 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 4.936 | 4.936 | 4.936 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2588.1789 0 -2588.1789 5099.2591 40 0 -2600.13 0 -2600.13 -6465.7852 Loop time of 0.223628 on 1 procs for 40 steps with 587 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2588.17887956 -2600.12804837 -2600.13003195 Force two-norm initial, final = 15.4838 0.141661 Force max component initial, final = 4.25822 0.0191858 Final line search alpha, max atom move = 1 0.0191858 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21956 | 0.21956 | 0.21956 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002779 | 0.002779 | 0.002779 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001288 | | | 0.58 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6364 ave 6364 max 6364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130914 ave 130914 max 130914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130914 Ave neighs/atom = 223.022 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.936 | 4.936 | 4.936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2600.13 0 -2600.13 -6465.7852 6455.4335 42 0 -2600.1463 0 -2600.1463 -2872.0327 6442.2553 Loop time of 0.014375 on 1 procs for 2 steps with 587 atoms 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2600.13003195 -2600.14624088 -2600.14628939 Force two-norm initial, final = 22.5241 0.274251 Force max component initial, final = 16.4698 0.20701 Final line search alpha, max atom move = 0.000971173 0.000201042 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013842 | 0.013842 | 0.013842 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003889 | | | 2.71 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131694 ave 131694 max 131694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131694 Ave neighs/atom = 224.351 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2600.1463 0 -2600.1463 -2872.0327 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6315 ave 6315 max 6315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131738 ave 131738 max 131738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131738 Ave neighs/atom = 224.426 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 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 -2600.1463 -2600.1463 21.38842 85.652337 3.516576 -2872.0327 -2872.0327 -24.939472 -8642.5914 51.432849 2.1579868 198.2942 Loop time of 2.14577e-06 on 1 procs for 0 steps with 587 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6315 ave 6315 max 6315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65869 ave 65869 max 65869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131738 ave 131738 max 131738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131738 Ave neighs/atom = 224.426 Neighbor list builds = 0 Dangerous builds = 0 587 -2600.14628938659 eV 2.15798675821381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00