LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -32.9725 0) to (40.379 32.9725 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13914 4.79554 5.13331 Created 663 atoms create_atoms CPU = 0.00120616 secs 663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13914 4.79554 5.13331 Created 663 atoms create_atoms CPU = 0.000873804 secs 663 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 9 14 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 1293 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.894 | 5.894 | 5.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8413.9452 0 -8413.9452 6786.5951 386 0 -8617.5728 0 -8617.5728 -44684.179 Loop time of 8.00399 on 1 procs for 386 steps with 1293 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 = -8413.94516117 -8617.56444236 -8617.5727752 Force two-norm initial, final = 114.466 0.598371 Force max component initial, final = 22.5464 0.186088 Final line search alpha, max atom move = 0.304922 0.0567423 Iterations, force evaluations = 386 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7714 | 7.7714 | 7.7714 | 0.0 | 97.09 Neigh | 0.14798 | 0.14798 | 0.14798 | 0.0 | 1.85 Comm | 0.053062 | 0.053062 | 0.053062 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03151 | | | 0.39 Nlocal: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7852 ave 7852 max 7852 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: 347986 ave 347986 max 347986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347986 Ave neighs/atom = 269.131 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.894 | 5.894 | 5.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386 0 -8617.5728 0 -8617.5728 -44684.179 20503.399 407 0 -8629.6725 0 -8629.6725 619.60746 20157.984 Loop time of 0.27582 on 1 procs for 21 steps with 1293 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 = -8617.5727752 -8629.67186452 -8629.67245898 Force two-norm initial, final = 1222.11 9.55931 Force max component initial, final = 1212.61 6.74448 Final line search alpha, max atom move = 0.00085936 0.00579594 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26835 | 0.26835 | 0.26835 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005807 | | | 2.11 Nlocal: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7853 ave 7853 max 7853 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: 347784 ave 347784 max 347784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347784 Ave neighs/atom = 268.974 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 6.032 | 6.032 | 6.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8629.6725 0 -8629.6725 619.60746 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1293 atoms 139.8% 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: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7960 ave 7960 max 7960 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: 352430 ave 352430 max 352430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352430 Ave neighs/atom = 272.568 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) = 6.032 | 6.032 | 6.032 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 -8629.6725 -8629.6725 40.495457 65.944905 7.5484804 619.60746 619.60746 -537.6037 2842.2945 -445.86846 2.4867789 3443.5485 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1293 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7960 ave 7960 max 7960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176215 ave 176215 max 176215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352430 ave 352430 max 352430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352430 Ave neighs/atom = 272.568 Neighbor list builds = 0 Dangerous builds = 0 1293 -8629.67245898159 eV 2.48677889644055 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08