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 = 3.615 3.615 3.615 Created orthogonal box = (0 -71.577 0) to (43.8295 71.577 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06872 5.11238 5.90327 Created 2357 atoms create_atoms CPU = 0.000605106 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06872 5.11238 5.90327 Created 2357 atoms create_atoms CPU = 0.000501871 secs 2357 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 42 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 4667 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16439.661 0 -16439.661 -971.69201 25 0 -16475.045 0 -16475.045 -6008.1392 Loop time of 0.424256 on 1 procs for 25 steps with 4667 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16439.6613161 -16475.0321973 -16475.0450306 Force two-norm initial, final = 43.1711 0.35235 Force max component initial, final = 8.54284 0.0702477 Final line search alpha, max atom move = 1 0.0702477 Iterations, force evaluations = 25 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41673 | 0.41673 | 0.41673 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033121 | 0.0033121 | 0.0033121 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004218 | | | 0.99 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12758 ave 12758 max 12758 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: 617576 ave 617576 max 617576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617576 Ave neighs/atom = 132.328 Neighbor list builds = 0 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.44 | 11.44 | 11.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -16475.045 0 -16475.045 -6008.1392 55558.964 28 0 -16475.414 0 -16475.414 -902.44203 55350.855 Loop time of 0.069947 on 1 procs for 3 steps with 4667 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16475.0450306 -16475.4129161 -16475.413918 Force two-norm initial, final = 277.444 0.413214 Force max component initial, final = 196.928 0.0529257 Final line search alpha, max atom move = 0.000156035 8.25826e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067443 | 0.067443 | 0.067443 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00202 | | | 2.89 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12758 ave 12758 max 12758 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: 618384 ave 618384 max 618384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618384 Ave neighs/atom = 132.501 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 10.95 | 10.95 | 10.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16475.414 0 -16475.414 -902.44203 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12758 ave 12758 max 12758 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: 618538 ave 618538 max 618538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618538 Ave neighs/atom = 132.534 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) = 10.95 | 10.95 | 10.95 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 -16475.414 -16475.414 43.738366 143.15392 8.8401274 -902.44203 -902.44203 -0.43328402 -2706.1723 -0.72052445 2.2580436 1763.0548 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12758 ave 12758 max 12758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309269 ave 309269 max 309269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618538 ave 618538 max 618538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618538 Ave neighs/atom = 132.534 Neighbor list builds = 0 Dangerous builds = 0 4667 -16475.4139180005 eV 2.25804362021896 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00