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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -63.3909 0) to (44.8217 63.3909 4.98018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08689 5.8692 4.98018 Created 1298 atoms create_atoms CPU = 0.00103498 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08689 5.8692 4.98018 Created 1298 atoms create_atoms CPU = 0.000910997 secs 1298 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 15 42 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 15 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14838.442 0 -14838.442 5465.0951 46 0 -14897.597 0 -14897.597 -2998.1248 Loop time of 77.4847 on 1 procs for 46 steps with 2582 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 = -14838.4415642 -14897.5821232 -14897.5969154 Force two-norm initial, final = 58.5596 0.402707 Force max component initial, final = 11.6181 0.108825 Final line search alpha, max atom move = 0.454739 0.0494869 Iterations, force evaluations = 46 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.463 | 77.463 | 77.463 | 0.0 | 99.97 Neigh | 0.012792 | 0.012792 | 0.012792 | 0.0 | 0.02 Comm | 0.0052385 | 0.0052385 | 0.0052385 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004195 | | | 0.01 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10004 ave 10004 max 10004 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: 211612 ave 211612 max 211612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211612 Ave neighs/atom = 81.9566 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.712 | 5.712 | 5.712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -14897.597 0 -14897.597 -2998.1248 28300.249 48 0 -14897.617 0 -14897.617 -1094.7149 28274.075 Loop time of 5.16363 on 1 procs for 2 steps with 2582 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14897.5969154 -14897.6163079 -14897.6168454 Force two-norm initial, final = 57.055 0.416279 Force max component initial, final = 47.2901 0.110662 Final line search alpha, max atom move = 0.000193141 2.13735e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1624 | 5.1624 | 5.1624 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009387 | | | 0.02 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10011 ave 10011 max 10011 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: 209460 ave 209460 max 209460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209460 Ave neighs/atom = 81.1232 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 15 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 5.85 | 5.85 | 5.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14897.617 0 -14897.617 -1094.7149 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10011 ave 10011 max 10011 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: 211944 ave 211944 max 211944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211944 Ave neighs/atom = 82.0852 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) = 5.85 | 5.85 | 5.85 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 -14897.617 -14897.617 44.810019 126.78183 4.9768698 -1094.7149 -1094.7149 -3.7638262 -3276.8796 -3.5011969 2.3119176 1228.4358 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2582 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 | | 2.146e-06 | | |100.00 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10011 ave 10011 max 10011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105972 ave 105972 max 105972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211944 ave 211944 max 211944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211944 Ave neighs/atom = 82.0852 Neighbor list builds = 0 Dangerous builds = 0 2582 -7426.43747068218 eV 2.31191764495261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26