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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -66.2602 0) to (23.4252 66.2602 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28481 5.65604 5.17376 Created 658 atoms create_atoms CPU = 0.000541925 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28481 5.65604 5.17376 Created 658 atoms create_atoms CPU = 0.00041914 secs 658 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 6 32 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1306 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5045.7712 0 -5045.7712 4182.3648 750 0 -5129.697 0 -5129.697 -66005.31 Loop time of 9.35205 on 1 procs for 750 steps with 1306 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 = -5045.77117736 -5129.69244343 -5129.69704239 Force two-norm initial, final = 33.762 0.201241 Force max component initial, final = 7.26005 0.0204591 Final line search alpha, max atom move = 1 0.0204591 Iterations, force evaluations = 750 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1281 | 9.1281 | 9.1281 | 0.0 | 97.61 Neigh | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.95 Comm | 0.089607 | 0.089607 | 0.089607 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04551 | | | 0.49 Nlocal: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9758 ave 9758 max 9758 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: 265144 ave 265144 max 265144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265144 Ave neighs/atom = 203.02 Neighbor list builds = 13 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 : 750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 750 0 -5129.697 0 -5129.697 -66005.31 16060.996 783 0 -5151.6176 0 -5151.6176 2129.4222 15271.154 Loop time of 0.249243 on 1 procs for 33 steps with 1306 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5129.69704239 -5151.61273962 -5151.6175766 Force two-norm initial, final = 1128.61 18.694 Force max component initial, final = 830.729 13.3207 Final line search alpha, max atom move = 0.00186075 0.0247865 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24099 | 0.24099 | 0.24099 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019019 | 0.0019019 | 0.0019019 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006352 | | | 2.55 Nlocal: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9721 ave 9721 max 9721 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: 264720 ave 264720 max 264720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264720 Ave neighs/atom = 202.695 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5151.6176 0 -5151.6176 2129.4222 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1306 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: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9963 ave 9963 max 9963 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: 281204 ave 281204 max 281204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281204 Ave neighs/atom = 215.317 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) = 5.678 | 5.678 | 5.678 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 -5151.6176 -5151.6176 22.993127 132.52031 5.0117728 2129.4222 2129.4222 -1371.7665 9042.9227 -1282.8896 2.267535 3523.1716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1306 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: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9963 ave 9963 max 9963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140602 ave 140602 max 140602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281204 ave 281204 max 281204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281204 Ave neighs/atom = 215.317 Neighbor list builds = 0 Dangerous builds = 0 1306 -5151.61757660093 eV 2.26753496481173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09