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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -65.8543 0) to (46.5634 65.8543 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.32342 6.09728 5.17371 Created 1298 atoms create_atoms CPU = 0.00100207 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.32342 6.09728 5.17371 Created 1298 atoms create_atoms CPU = 0.000893116 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2568 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.138 | 6.138 | 6.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10212.746 0 -10212.746 -1532.7577 1307 0 -10407.052 0 -10407.052 -73721.497 Loop time of 20.8869 on 1 procs for 1307 steps with 2568 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10212.7458081 -10407.0415154 -10407.051573 Force two-norm initial, final = 23.4526 0.332659 Force max component initial, final = 4.1474 0.0554788 Final line search alpha, max atom move = 1 0.0554788 Iterations, force evaluations = 1307 2561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.319 | 20.319 | 20.319 | 0.0 | 97.28 Neigh | 0.20499 | 0.20499 | 0.20499 | 0.0 | 0.98 Comm | 0.21707 | 0.21707 | 0.21707 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1459 | | | 0.70 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11808 ave 11808 max 11808 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: 345716 ave 345716 max 345716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345716 Ave neighs/atom = 134.625 Neighbor list builds = 21 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 : 1307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.139 | 6.139 | 6.139 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1307 0 -10407.052 0 -10407.052 -73721.497 31729.317 1346 0 -10456.1 0 -10456.1 -5827.6553 30194.647 Loop time of 0.325577 on 1 procs for 39 steps with 2568 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10407.051573 -10456.0919295 -10456.1003279 Force two-norm initial, final = 2275.14 7.13981 Force max component initial, final = 1911.48 5.21383 Final line search alpha, max atom move = 4.20294e-05 0.000219134 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31159 | 0.31159 | 0.31159 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028343 | 0.0028343 | 0.0028343 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01115 | | | 3.42 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11836 ave 11836 max 11836 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: 345156 ave 345156 max 345156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345156 Ave neighs/atom = 134.407 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.275 | 6.275 | 6.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10456.1 0 -10456.1 -5827.6553 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256 ave 12256 max 12256 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: 357372 ave 357372 max 357372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357372 Ave neighs/atom = 139.164 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) = 6.275 | 6.275 | 6.275 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 -10456.1 -10456.1 46.073234 131.70851 4.9758518 -5827.6553 -5827.6553 -149.03596 -17067.856 -266.07383 2.2721414 6681.4406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256 ave 12256 max 12256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178686 ave 178686 max 178686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357372 ave 357372 max 357372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357372 Ave neighs/atom = 139.164 Neighbor list builds = 0 Dangerous builds = 0 2568 -10456.1003279399 eV 2.27214142174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21