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 -66.4187 0) to (33.2076 66.4187 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85055 4.85055 3.52 Created 714 atoms create_atoms CPU = 0.000338078 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85055 4.85055 3.52 Created 714 atoms create_atoms CPU = 0.000222921 secs 714 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 32 1 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1416 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.954 | 5.954 | 5.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6262.6518 0 -6262.6518 2357.161 68 0 -6282.8598 0 -6282.8598 -2987.4476 Loop time of 0.80999 on 1 procs for 68 steps with 1416 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 = -6262.6518137 -6282.8537247 -6282.85978199 Force two-norm initial, final = 18.3739 0.254587 Force max component initial, final = 4.16542 0.0251978 Final line search alpha, max atom move = 1 0.0251978 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78657 | 0.78657 | 0.78657 | 0.0 | 97.11 Neigh | 0.0088601 | 0.0088601 | 0.0088601 | 0.0 | 1.09 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004464 | | | 0.55 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13050 ave 13050 max 13050 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: 316836 ave 316836 max 316836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316836 Ave neighs/atom = 223.754 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -6282.8598 0 -6282.8598 -2987.4476 15527.481 70 0 -6282.8922 0 -6282.8922 -19.107147 15501.671 Loop time of 0.032934 on 1 procs for 2 steps with 1416 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6282.85978199 -6282.88921655 -6282.89224973 Force two-norm initial, final = 48.2669 6.04591 Force max component initial, final = 43.9813 5.15476 Final line search alpha, max atom move = 0.000123771 0.000638012 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0318 | 0.0318 | 0.0318 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000833 | | | 2.53 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13044 ave 13044 max 13044 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: 316632 ave 316632 max 316632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316632 Ave neighs/atom = 223.61 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 6.092 | 6.092 | 6.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6282.8922 0 -6282.8922 -19.107147 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13068 ave 13068 max 13068 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: 316660 ave 316660 max 316660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316660 Ave neighs/atom = 223.63 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) = 6.092 | 6.092 | 6.092 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 -6282.8922 -6282.8922 33.156347 132.8375 3.5195827 -19.107147 -19.107147 324.90229 -914.93167 532.70794 2.2143815 447.56295 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1416 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: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13068 ave 13068 max 13068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158330 ave 158330 max 158330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316660 ave 316660 max 316660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316660 Ave neighs/atom = 223.63 Neighbor list builds = 0 Dangerous builds = 0 1416 -6282.89224973096 eV 2.21438146747426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01