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 -67.3451 0) to (38.8797 67.3451 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000784874 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73634 5.15181 6.09682 Created 1466 atoms create_atoms CPU = 0.000665188 secs 1466 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 33 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12853.818 0 -12853.818 -232.28017 42 0 -12882.745 0 -12882.745 -8416.3879 Loop time of 1.05345 on 1 procs for 42 steps with 2904 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12853.8175779 -12882.7337145 -12882.745487 Force two-norm initial, final = 23.2055 0.337578 Force max component initial, final = 3.45398 0.0389305 Final line search alpha, max atom move = 0.938062 0.0365193 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 96.98 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.72 Comm | 0.0085287 | 0.0085287 | 0.0085287 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005171 | | | 0.49 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15664 ave 15664 max 15664 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: 636004 ave 636004 max 636004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636004 Ave neighs/atom = 219.01 Neighbor list builds = 1 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.31 | 11.31 | 11.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -12882.745 0 -12882.745 -8416.3879 31927.271 45 0 -12882.902 0 -12882.902 -3754.6736 31843.107 Loop time of 0.0915179 on 1 procs for 3 steps with 2904 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12882.745487 -12882.9003879 -12882.9016874 Force two-norm initial, final = 158.384 0.350123 Force max component initial, final = 130.677 0.0502118 Final line search alpha, max atom move = 0.00010301 5.1723e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08917 | 0.08917 | 0.08917 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001767 | | | 1.93 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15624 ave 15624 max 15624 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: 635924 ave 635924 max 635924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635924 Ave neighs/atom = 218.982 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12882.902 0 -12882.902 -3754.6736 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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 | | 1.192e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15633 ave 15633 max 15633 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: 638632 ave 638632 max 638632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638632 Ave neighs/atom = 219.915 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) = 10.82 | 10.82 | 10.82 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 -12882.902 -12882.902 38.808279 134.69017 6.0919333 -3754.6736 -3754.6736 -1.4444945 -11260.052 -2.5243684 2.2310098 861.17915 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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 | | 1.907e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 319316 ave 319316 max 319316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 638632 ave 638632 max 638632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638632 Ave neighs/atom = 219.915 Neighbor list builds = 0 Dangerous builds = 0 2904 -12817.4268353218 eV 2.23100984424659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01