LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -46.1785 0) to (46.1744 46.1785 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97263 4.97263 4.04976 Created 522 atoms create_atoms CPU = 0.000198841 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97263 4.97263 4.04976 Created 522 atoms create_atoms CPU = 8.29697e-05 secs 522 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1026 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.02 | 5.02 | 5.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3377.4293 0 -3377.4293 2374.965 86 0 -3393.4932 0 -3393.4932 -5142.1361 Loop time of 0.699463 on 1 procs for 86 steps with 1026 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3377.42931804 -3393.49317834 -3393.49317834 Force two-norm initial, final = 22.3515 0.0291771 Force max component initial, final = 4.43101 0.00291602 Final line search alpha, max atom move = 7.62939e-06 2.22475e-08 Iterations, force evaluations = 86 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67541 | 0.67541 | 0.67541 | 0.0 | 96.56 Neigh | 0.012627 | 0.012627 | 0.012627 | 0.0 | 1.81 Comm | 0.0073972 | 0.0073972 | 0.0073972 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004029 | | | 0.58 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7344 ave 7344 max 7344 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: 175804 ave 175804 max 175804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175804 Ave neighs/atom = 171.349 Neighbor list builds = 3 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.02 | 5.02 | 5.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -3393.4932 0 -3393.4932 -5142.1361 17270.322 101 0 -3393.6745 0 -3393.6745 -318.01433 17159.602 Loop time of 0.182039 on 1 procs for 15 steps with 1026 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3393.49317834 -3393.67451427 -3393.67451427 Force two-norm initial, final = 78.3747 0.513866 Force max component initial, final = 57.3283 0.406341 Final line search alpha, max atom move = 4.60276e-08 1.87029e-08 Iterations, force evaluations = 15 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17465 | 0.17465 | 0.17465 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019183 | 0.0019183 | 0.0019183 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005473 | | | 3.01 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7339 ave 7339 max 7339 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: 176380 ave 176380 max 176380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176380 Ave neighs/atom = 171.91 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.158 | 5.158 | 5.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3393.6745 0 -3393.6745 -318.01433 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7339 ave 7339 max 7339 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: 176820 ave 176820 max 176820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176820 Ave neighs/atom = 172.339 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.158 | 5.158 | 5.158 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 -3393.6745 -3393.6745 46.011883 92.356917 4.0380136 -318.01433 -318.01433 -28.989675 -962.88291 37.829607 2.5447732 751.36281 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7339 ave 7339 max 7339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88410 ave 88410 max 88410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176820 ave 176820 max 176820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176820 Ave neighs/atom = 172.339 Neighbor list builds = 0 Dangerous builds = 0 1026 -3393.67451426949 eV 2.54477318354993 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00