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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -41.1746 0) to (17.8275 41.1746 6.30298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 Created 396 atoms create_atoms CPU = 0.00022006 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94251 5.14637 6.30298 Created 396 atoms create_atoms CPU = 0.000115156 secs 396 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 ghost atom cutoff = 8 binsize = 4, bins = 5 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 ghost atom cutoff = 8 binsize = 4, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2523.9291 0 -2523.9291 58734.708 88 0 -2610.1092 0 -2610.1092 1039.5437 Loop time of 0.494248 on 1 procs for 88 steps with 766 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 = -2523.92911309 -2610.10660735 -2610.10921095 Force two-norm initial, final = 121.342 0.140612 Force max component initial, final = 20.5207 0.0237564 Final line search alpha, max atom move = 1 0.0237564 Iterations, force evaluations = 88 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47854 | 0.47854 | 0.47854 | 0.0 | 96.82 Neigh | 0.0068891 | 0.0068891 | 0.0068891 | 0.0 | 1.39 Comm | 0.0056031 | 0.0056031 | 0.0056031 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003215 | | | 0.65 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 134220 ave 134220 max 134220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134220 Ave neighs/atom = 175.222 Neighbor list builds = 2 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -2610.1092 0 -2610.1092 1039.5437 9253.2965 91 0 -2610.137 0 -2610.137 -91.331855 9260.8237 Loop time of 0.012455 on 1 procs for 3 steps with 766 atoms 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2610.10921095 -2610.13676656 -2610.13701816 Force two-norm initial, final = 24.3979 0.917462 Force max component initial, final = 23.6366 0.899032 Final line search alpha, max atom move = 0.000370139 0.000332767 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011931 | 0.011931 | 0.011931 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000387 | | | 3.11 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5670 ave 5670 max 5670 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: 134494 ave 134494 max 134494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134494 Ave neighs/atom = 175.58 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 ghost atom cutoff = 8 binsize = 4, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2610.137 0 -2610.137 -91.331855 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 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: 134484 ave 134484 max 134484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134484 Ave neighs/atom = 175.567 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) = 5.13 | 5.13 | 5.13 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 -2610.137 -2610.137 17.806803 82.349125 6.3154554 -91.331855 -91.331855 -18.366684 -411.47435 155.84547 2.2995846 462.13072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67242 ave 67242 max 67242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134484 ave 134484 max 134484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134484 Ave neighs/atom = 175.567 Neighbor list builds = 0 Dangerous builds = 0 766 -2610.13701816157 eV 2.2995846497397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00