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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -47.7298 0) to (33.7475 47.7298 5.14644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2786 6.10451 5.14644 Created 694 atoms create_atoms CPU = 0.000576019 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2786 6.10451 5.14644 Created 694 atoms create_atoms CPU = 0.00048089 secs 694 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1368 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.319 | 6.319 | 6.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4455.2994 0 -4455.2994 2514.3263 52 0 -4475.0744 0 -4475.0744 -3490.6962 Loop time of 0.883447 on 1 procs for 52 steps with 1368 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 = -4455.29944756 -4475.06998366 -4475.07441473 Force two-norm initial, final = 18.2885 0.180451 Force max component initial, final = 3.71869 0.0137887 Final line search alpha, max atom move = 1 0.0137887 Iterations, force evaluations = 52 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85617 | 0.85617 | 0.85617 | 0.0 | 96.91 Neigh | 0.018104 | 0.018104 | 0.018104 | 0.0 | 2.05 Comm | 0.0060368 | 0.0060368 | 0.0060368 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003137 | | | 0.36 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10914 ave 10914 max 10914 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: 433980 ave 433980 max 433980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433980 Ave neighs/atom = 317.237 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.32 | 6.32 | 6.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4475.0744 0 -4475.0744 -3490.6962 16579.376 55 0 -4475.1233 0 -4475.1233 -1921.8453 16561.662 Loop time of 0.0578191 on 1 procs for 3 steps with 1368 atoms 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4475.07441473 -4475.12246395 -4475.12328777 Force two-norm initial, final = 43.4131 2.59049 Force max component initial, final = 43.1495 2.55236 Final line search alpha, max atom move = 0.000163606 0.000417581 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056523 | 0.056523 | 0.056523 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009754 | | | 1.69 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10943 ave 10943 max 10943 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: 433864 ave 433864 max 433864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433864 Ave neighs/atom = 317.152 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.457 | 6.457 | 6.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4475.1233 0 -4475.1233 -1921.8453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10914 ave 10914 max 10914 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: 433976 ave 433976 max 433976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433976 Ave neighs/atom = 317.234 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) = 6.457 | 6.457 | 6.457 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 -4475.1233 -4475.1233 33.78028 95.459585 5.1359539 -1921.8453 -1921.8453 -38.294919 -5480.8286 -246.41245 2.3477033 999.00813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10914 ave 10914 max 10914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216988 ave 216988 max 216988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433976 ave 433976 max 433976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433976 Ave neighs/atom = 317.234 Neighbor list builds = 0 Dangerous builds = 0 1368 -4475.12328776723 eV 2.34770327374397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01