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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -63.4395 0) to (44.856 63.4395 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09156 5.8737 4.984 Created 1300 atoms create_atoms CPU = 0.00100708 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09156 5.8737 4.984 Created 1300 atoms create_atoms CPU = 0.000879049 secs 1300 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 41 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.719 | 5.719 | 5.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11453.744 0 -11453.744 4946.149 40 0 -11494.662 0 -11494.662 2888.8407 Loop time of 0.392386 on 1 procs for 40 steps with 2584 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11453.7436446 -11494.6523425 -11494.6616289 Force two-norm initial, final = 36.5544 0.311742 Force max component initial, final = 5.33294 0.0383406 Final line search alpha, max atom move = 1 0.0383406 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37504 | 0.37504 | 0.37504 | 0.0 | 95.58 Neigh | 0.0076642 | 0.0076642 | 0.0076642 | 0.0 | 1.95 Comm | 0.0053804 | 0.0053804 | 0.0053804 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004302 | | | 1.10 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10142 ave 10142 max 10142 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: 222560 ave 222560 max 222560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222560 Ave neighs/atom = 86.13 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.719 | 5.719 | 5.719 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11494.662 0 -11494.662 2888.8407 28365.363 42 0 -11494.701 0 -11494.701 1064.0119 28392.642 Loop time of 0.0209091 on 1 procs for 2 steps with 2584 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11494.6616289 -11494.6982366 -11494.7012992 Force two-norm initial, final = 71.7113 0.963846 Force max component initial, final = 70.8748 0.883237 Final line search alpha, max atom move = 6.03112e-05 5.32691e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0198 | 0.0198 | 0.0198 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008619 | | | 4.12 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10156 ave 10156 max 10156 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: 222552 ave 222552 max 222552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222552 Ave neighs/atom = 86.1269 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 15 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.857 | 5.857 | 5.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11494.701 0 -11494.701 1064.0119 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2584 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 | | 1.192e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10156 ave 10156 max 10156 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: 222528 ave 222528 max 222528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222528 Ave neighs/atom = 86.1176 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) = 5.857 | 5.857 | 5.857 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 -11494.701 -11494.701 44.906927 126.87899 4.9831364 1064.0119 1064.0119 49.897034 3129.29 12.848584 2.2923225 1184.5275 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10156 ave 10156 max 10156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111264 ave 111264 max 111264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222528 ave 222528 max 222528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222528 Ave neighs/atom = 86.1176 Neighbor list builds = 0 Dangerous builds = 0 2584 -11494.701299202 eV 2.29232254626032 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00