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 = 2.86 2.86 2.86 Created orthogonal box = (0 -33.8428 0) to (41.4453 33.8428 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73661 4.35085 4.67036 Created 845 atoms create_atoms CPU = 0.000319004 secs 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73661 4.35085 4.67036 Created 845 atoms create_atoms CPU = 0.000266075 secs 845 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 19 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1679 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6687.8679 0 -6687.8679 84830.224 86 0 -7285.9834 0 -7285.9834 80110.047 Loop time of 0.645925 on 1 procs for 86 steps with 1679 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6687.8678619 -7285.97728757 -7285.9833578 Force two-norm initial, final = 424.392 0.41471 Force max component initial, final = 74.7493 0.101062 Final line search alpha, max atom move = 0.587832 0.0594077 Iterations, force evaluations = 86 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63525 | 0.63525 | 0.63525 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052013 | 0.0052013 | 0.0052013 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005471 | | | 0.85 Nlocal: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6538 ave 6538 max 6538 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: 227600 ave 227600 max 227600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227600 Ave neighs/atom = 135.557 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -7285.9834 0 -7285.9834 80110.047 19652.308 110 0 -7313.4694 0 -7313.4694 -21939.038 20404.455 Loop time of 0.117483 on 1 procs for 24 steps with 1679 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7285.9833578 -7313.46570471 -7313.46936675 Force two-norm initial, final = 2085.27 14.6471 Force max component initial, final = 1557.75 7.52759 Final line search alpha, max atom move = 8.15945e-05 0.00061421 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11267 | 0.11267 | 0.11267 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003889 | | | 3.31 Nlocal: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6618 ave 6618 max 6618 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: 227592 ave 227592 max 227592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227592 Ave neighs/atom = 135.552 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7313.4694 0 -7313.4694 -21939.038 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1679 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567 ave 6567 max 6567 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: 217586 ave 217586 max 217586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217586 Ave neighs/atom = 129.593 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) = 5.671 | 5.671 | 5.671 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 -7313.4694 -7313.4694 42.065556 67.685645 7.1664123 -21939.038 -21939.038 599.91872 -67019.7 602.66613 2.3155777 9486.9474 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1679 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: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6567 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108793 ave 108793 max 108793 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217586 ave 217586 max 217586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217586 Ave neighs/atom = 129.593 Neighbor list builds = 0 Dangerous builds = 0 1679 -7313.46936674649 eV 2.31557771141342 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00