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 -41.6527 0) to (51.0097 41.6527 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1692 atoms create_atoms CPU = 0.000822067 secs 1692 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82967 5.3549 5.74814 Created 1692 atoms create_atoms CPU = 0.000642061 secs 1692 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 22 3 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 72 atoms, new total = 3312 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.999 | 6.999 | 6.999 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14592.308 0 -14592.308 3580.4215 52 0 -14685.128 0 -14685.128 -12090.312 Loop time of 1.00432 on 1 procs for 52 steps with 3312 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14592.3082218 -14685.1146466 -14685.1281931 Force two-norm initial, final = 46.9098 0.381933 Force max component initial, final = 4.99525 0.0295346 Final line search alpha, max atom move = 1 0.0295346 Iterations, force evaluations = 52 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97605 | 0.97605 | 0.97605 | 0.0 | 97.19 Neigh | 0.016043 | 0.016043 | 0.016043 | 0.0 | 1.60 Comm | 0.0059273 | 0.0059273 | 0.0059273 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0063 | | | 0.63 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 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: 574030 ave 574030 max 574030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574030 Ave neighs/atom = 173.318 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.002 | 7.002 | 7.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -14685.128 0 -14685.128 -12090.312 36639.043 56 0 -14685.724 0 -14685.724 -3379.7056 36457.941 Loop time of 0.0618968 on 1 procs for 4 steps with 3312 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14685.1281931 -14685.7226013 -14685.7237075 Force two-norm initial, final = 334.141 0.41242 Force max component initial, final = 257.597 0.029073 Final line search alpha, max atom move = 0.000118779 3.45327e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060174 | 0.060174 | 0.060174 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00136 | | | 2.20 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11026 ave 11026 max 11026 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: 575182 ave 575182 max 575182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575182 Ave neighs/atom = 173.666 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 7.14 | 7.14 | 7.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14685.724 0 -14685.724 -3379.7056 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11026 ave 11026 max 11026 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: 575676 ave 575676 max 575676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575676 Ave neighs/atom = 173.815 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) = 7.14 | 7.14 | 7.14 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 -14685.724 -14685.724 50.909026 83.305452 8.5965446 -3379.7056 -3379.7056 -1.2751186 -10137.996 0.15384252 2.3629317 1625.2153 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11026 ave 11026 max 11026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287838 ave 287838 max 287838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575676 ave 575676 max 575676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575676 Ave neighs/atom = 173.815 Neighbor list builds = 0 Dangerous builds = 0 3312 -14685.7237075187 eV 2.36293170125665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01