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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -56.4428 0) to (28.2196 56.4428 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08878 5.08878 3.61315 Created 490 atoms create_atoms CPU = 0.000764847 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08878 5.08878 3.61315 Created 490 atoms create_atoms CPU = 0.000557899 secs 490 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 22 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 974 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.876 | 5.876 | 5.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3329.2335 0 -3329.2335 18149.193 111 0 -3393.4658 0 -3393.4658 -647.58975 Loop time of 2.6966 on 1 procs for 111 steps with 974 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3329.23348336 -3393.46263998 -3393.46582998 Force two-norm initial, final = 45.759 0.21482 Force max component initial, final = 12.0312 0.0252136 Final line search alpha, max atom move = 1 0.0252136 Iterations, force evaluations = 111 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6156 | 2.6156 | 2.6156 | 0.0 | 97.00 Neigh | 0.051192 | 0.051192 | 0.051192 | 0.0 | 1.90 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00823 | | | 0.31 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13068 ave 13068 max 13068 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: 374700 ave 374700 max 374700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374700 Ave neighs/atom = 384.702 Neighbor list builds = 4 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -3393.4658 0 -3393.4658 -647.58975 11509.99 114 0 -3393.4973 0 -3393.4973 -1489.8179 11516.534 Loop time of 0.075403 on 1 procs for 3 steps with 974 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3393.46582998 -3393.49577883 -3393.49733997 Force two-norm initial, final = 19.834 1.70526 Force max component initial, final = 15.697 1.25212 Final line search alpha, max atom move = 0.000310618 0.000388932 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073436 | 0.073436 | 0.073436 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00143 | | | 1.90 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13075 ave 13075 max 13075 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: 374032 ave 374032 max 374032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374032 Ave neighs/atom = 384.016 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.014 | 6.014 | 6.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3393.4973 0 -3393.4973 -1489.8179 Loop time of 2.14577e-06 on 1 procs for 0 steps with 974 atoms 186.4% 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13089 ave 13089 max 13089 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: 374004 ave 374004 max 374004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374004 Ave neighs/atom = 383.988 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) = 6.014 | 6.014 | 6.014 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 -3393.4973 -3393.4973 28.165271 112.88558 3.6221746 -1489.8179 -1489.8179 173.85932 -4801.4849 158.17191 2.2858653 143.04412 Loop time of 1.90735e-06 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13089 ave 13089 max 13089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187002 ave 187002 max 187002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374004 ave 374004 max 374004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374004 Ave neighs/atom = 383.988 Neighbor list builds = 0 Dangerous builds = 0 974 -3393.4973399714 eV 2.28586525258193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02